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Dennis H. Rouvray Editorial foreword . . . . . . . . . . . iii--iv
Anonymous Letters of welcome . . . . . . . . . . . v--vii
D. W. Sumners The knot theory of molecules . . . . . . 1--14
R. B. King Chemical applications of topology and
group theory. XXI: Chirality in
transitive skeletons and qualitative
completeness [1] . . . . . . . . . . . . 15--44
R. B. King Chemical applications of topology and
group theory. XXII: Lowest degree
chirality polynomials for regular
polyhedra [1] . . . . . . . . . . . . . 45--59
P. A. Filip and
T.-S. Balaban and
A. T. Balaban A new approach for devising local graph
invariants: Derived topological indices
with low degeneracy and good correlation
ability . . . . . . . . . . . . . . . . 61--83
P. Otto and
J. Ladik and
P. G. Mezey A convexity relation for the energies of
certain polymers of unit cells of
different sizes . . . . . . . . . . . . 85--96
Milan Randi\'c On the evaluation of the characteristic
polynomial via symmetric function theory 145--152
Sherif El-Basil Applications of caterpillar trees in
chemistry and physics . . . . . . . . . 153--174
E. C. Kirby The factorisation of chemical graphs and
their polynomials: A systematic study of
certain trees . . . . . . . . . . . . . 175--218
K. R. Schneider and
B. Wegner and
J. Tóth Qualitative analysis of a model for
synaptic slow waves . . . . . . . . . . 219--234
R. Birnbaum Edward and
A. Walker Elbert A mathematical analysis of the Bjerrum
function for the stepwise equilibrium
model . . . . . . . . . . . . . . . . . 235--247
R. Bruce King The dimensionality and topology of
chemical bonding manifolds in metal
clusters and related compounds . . . . . 249--265
Francisco M. Fernández and
Gustavo A. Arteca and
Eduardo A. Castro Critical parameters from power series
expansions . . . . . . . . . . . . . . . 267--280
S. El-Basil and
M. Randi\'c On global and local properties of Clar
Pi-Electron sextets . . . . . . . . . . 281--307
D. J. Klein and
T. P. Zivkovi\'c and
N. Trinajsti\'c Resonance in random $ \pi $-network
polymers . . . . . . . . . . . . . . . . 309--334
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i
Brian O'Leary and
R. B. Mallion Walsh diagrams and the Hellmann--Feynman
theorem: A tribute to the late Professor
Charles A. Coulson, F.R.S. (1910--1974) 335--344
D. Bonchev and
D. Kamenski and
O. N. Temkin Complexity index for the linear
mechanisms of chemical reactions . . . . 345--388
Harold M. Scholberg An examination of the basic postulates
of surface chemistry: A variational
calculus analysis of the classic
rotating drop experiment . . . . . . . . 389--403
D. M. Berman and
K. W. Holladay Homomorphism polynomials of chemical
graphs . . . . . . . . . . . . . . . . . 405--414
R. Bruce King Chemical applications of topology and
group Theory. XXIV: Chiralization of
chemically significant polyhedra [1] . . 415--421
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . vii--vii
S. El-Basil Theory and computational applications of
Fibonacci graphs . . . . . . . . . . . . 1--29
I. P. Bangov and
K. D. Kanev Computer-assisted structure generation
from a gross formula: II. Multiple bond
unsaturated and cyclic compounds.
Employment of fragments . . . . . . . . 31--48
R. B. Mcquistan and
J. L. Hock The shift operator matrix method applied
to the two-dimensional nearest and next
nearest neighbor problem . . . . . . . . 49--68
K. Balasubramanian Tree pruning and lattice statistics on
Bethe lattices . . . . . . . . . . . . . 69--82
E. C. Kirby A note on some coefficients of the
Chebyshev polynomial form of the
characteristic polynomial . . . . . . . 83--87
R. Bruce King Chirality polynomials . . . . . . . . . 89--115
Oktay Sinanoglu The new pictorial structural covariance
method for qualitative quantum
chemistry. II: Arenes with or without
polyene side chains and polyene bridges 117--136
Oktay Sinanoglu The new pictorial structural covariance
method for qualitative quantum
chemistry. III: Fused polycyclics and
their ions . . . . . . . . . . . . . . . 137--154
W. C. Herndon and
A. J. Bruce Linear notation for benzenoid aromatic
hydrocarbons. Molecular similarity based
on notation similarity . . . . . . . . . 155--169
D. C. Mikulecky and
F. Sauer The role of the reference state in
nonlinear kinetic models: Network
thermodynamics leads to a linear and
reciprocal coordinate system far from
equilibrium . . . . . . . . . . . . . . 171--196
Nenad Trinajsti\'c The characteristic polynomial of a
chemical graph . . . . . . . . . . . . . 197--215
J. L. C. Villaveces and
C. G. A. Arteca and
F. M. Fernández and
E. A. Castro Approximate polynomial expressions for
Rydberg--Klein--Rees curves of diatomic
covalent molecules . . . . . . . . . . . 217--226
Gustavo A. Arteca and
Francisco M. Fernández and
Eduardo A. Castro New method for confluent singularity
analysis of power series . . . . . . . . 227--239
F. Battaglia and
F. George A Pascal type triangle for the number of
topologically distinct many-electron
Feynman graphs . . . . . . . . . . . . . 241--247
M. Randi\'c and
B. Baker Isospectral multitrees . . . . . . . . . 249--265
Bojan Mohar and
Tomaz Pisanski How to compute the Wiener index of a
graph . . . . . . . . . . . . . . . . . 267--277
Asok K. Mukherjee Eigenvalues of large even annulenes in
terms of $ K_3 $, $ S_4 $ and $ S_5 $ 279--286
O. Bodroza and
I. Gutman and
S. J. Cyvin and
R. Tosi\'c Number of Kekulé structures of
hexagon-shaped benzenoids . . . . . . . 287--298
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i
Paul G. Mezey Shape group studies of molecular
similarity: Shape groups and shape
graphs of molecular contour surfaces . . 299--323
Paul G. Mezey Global and local relative convexity and
oriented relative convexity; application
to molecular shapes in external fields 325--346
Ovanes Mekenyan and
Danail Bonchev and
Alexandru Balaban Topological indices for molecular
fragments and new graph invariants . . . 347--375
Frank Harary and
Pad G. Mezey Graphical shapes: Seeing graphs of
chemical curves and molecular surfaces 377--389
T. P. Radhakrishnan and
W. C. Herndon Molar volumes of alkanes and topological
indices . . . . . . . . . . . . . . . . 391--399
T. Turanyi and
T. Berces and
J. Tóth The method of quasi-stationary
sensitivity analysis . . . . . . . . . . 401--409
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . vi--vi
Sherif El-Basil and
Douglas J. Klein Fibonacci numbers in the topological
theory of benzenoid hydrocarbons and
related graphs . . . . . . . . . . . . . 1--23
Stefan Schuster and
Ronny Schuster A generalization of Wegscheider's
condition. Implications for properties
of steady states and for
quasi-steady-state approximation . . . . 25--42
Gustavo A. Arteca and
Paul G. Mezey Shape group theory of van der Waals
surfaces . . . . . . . . . . . . . . . . 43--71
Jaroslav Koca A mathematical model of realistic
constitutional chemistry. A synthon
approach. I: An algebraic model of a
synthon . . . . . . . . . . . . . . . . 73--89
Jaroslav Koca A mathematical model of realistic
constitutional chemistry. A synthon
approach. II: The model and organic
synthesis . . . . . . . . . . . . . . . 91--115
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i
M. A. Johnson A review and examination of the
mathematical spaces underlying molecular
similarity analysis . . . . . . . . . . 117--145
K. Balasubramanian Characteristic polynomials of
spirographs . . . . . . . . . . . . . . 147--159
V. Kvasni\vck and
A. J. Pospíchal Two metrics for a graph-theoretical
model of organic chemistry . . . . . . . 161--191
R. D. Poshusta and
M. C. McHughes Embedding frequencies of trees . . . . . 193--215
A. K. Das Gupta and
C. Dutta Symmetry and other properties of
second-order phenomenological
coefficients and their significance in a
chemical system . . . . . . . . . . . . 217--226
K. Balasubramanian Reduced cycle indices and their
applications in enumeration of NMR
signals and equivalence classes . . . . 227--232
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i
G. G. Hall and
J. R. Dias The recognition of polyrex hydrocarbon
radicals . . . . . . . . . . . . . . . . 233--242
C. E. Wulfman and
H. Rabitz Global sensitivity analysis of nonlinear
chemical kinetic equations using Lie
groups: I. Determination of
one-parameter groups . . . . . . . . . . 243--259
C. E. Wulfman and
H. Rabitz Global sensitivity analysis of nonlinear
chemical kinetic equations using Lie
groups: II. Some chemical and
mathematical properties of the
transformation groups . . . . . . . . . 261--297
B. Bogdanov and
S. Nikoli\'c and
N. Trinajsti\'c On the three-dimensional Wiener number 299--309
C. Tosi and
R. Fusco and
L. Caccianotti and
V. Parisi On the investigation of the low-energy
conformational space of molecules . . . 311--320
P. G. Mezey Open problems in mathematical chemistry 321--321
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--ii
Brian O'Leary and
R. B. Mallion C. A. Coulson's work on a
contour-integral approach to the London
theory of magnetic susceptibility of
conjugated molecules . . . . . . . . . . 323--342
I. Gutman Factors determining the direction of the
stereoselection process in the
generalized Frank model . . . . . . . . 343--355
Y. Jiang and
H. Zhang Moments and characteristic polynomials
of bipartite Hückel graphs . . . . . . . 357--375
K. Sakurai and
K. Nishimoto Propagator representation for partial
structure character in conjugated
systems . . . . . . . . . . . . . . . . 377--382
Hideyuki Narumi and
Haruo Hosoya Proof of the generalized expressions for
the number of perfect matchings of
polycube graphs . . . . . . . . . . . . 383--391
R. Tosi\'c and
S. J. Cyvin Enumeration of Kekulé structures in
benzenoid hydrocarbons: ``flounders'' 393--401
Bojan Mohar Computing the characteristic polynomial
of a tree . . . . . . . . . . . . . . . 403--406
P. G. Mezey Open problems in mathematical chemistry 407--407
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . vii--viii
Per-Olov Löwdin Mathematics in Chemistry and in
Mathematical Chemistry . . . . . . . . . 3--14
Jerry Ray Dias A formula periodic table for benzenoid
hydrocarbons and the Aufbau and excised
internal structure concepts in benzenoid
enumerations . . . . . . . . . . . . . . 17--29
E. C. Kirby Hamiltonian paths in polyhexes: The use
of branching subgraphs to assist
diagnosis of graph traceability . . . . 31--46
S. J. Cyvin and
J. Brunvoll and
B. N. Cyvin The hunt for concealed non--Kekuléan
polyhexes . . . . . . . . . . . . . . . 47--54
Seymour B. Elk A canonical ordering of polybenzenes and
polymantanes using a prime number
factorization technique . . . . . . . . 55--68
R. B. King Three-dimensional aromaticity: A
topological analysis of computational
methods . . . . . . . . . . . . . . . . 69--85
K. Balasubramanian Recent developments in tree-pruning
methods and polynomials for cactus
graphs and trees . . . . . . . . . . . . 89--102
Yuansheng Jiang and
Guangyao Chen On subspectral acyclic molecular graphs 103--115
M. L. Ellzey, Jr. Eigenvalue correlation diagrams for
effective Hamiltonians: The ESR spectrum
of axial Gd(III) . . . . . . . . . . . . 117--126
Jerry Ray Dias A theoretical study of $ \pi
$-hydrocarbon-iron tricarbonyl complexes 127--142
T. P. Zivkovi\'c Solution of the perturbed eigenvalue
equation by the low-rank perturbation
method . . . . . . . . . . . . . . . . . 143--153
Milan Randi\'c The nature of chemical structure . . . . 157--184
Subhash C. Basak and
Gerald J. Niemi and
Gilman D. Veith Optimal characterization of structure
for prediction of properties . . . . . . 185--205
O. Mekenyan and
S. Karabunarlev and
D. Bonchev The OASIS concept for predicting the
biological activity of chemical
compounds . . . . . . . . . . . . . . . 207--215
Borka Jerman-Blazic and
Milan Randi\'c Similarity measures for sets of strings
and application in chemical
classification . . . . . . . . . . . . . 217--225
Mary C. McHughes and
R. D. Poshusta Graph-theoretic cluster expansions.
Thermochemical properties for alkanes 227--249
F. A. Matsen The freeon $N$-electron procedure and
the Hubbard connection . . . . . . . . . 253--269
N. H. March Strongly correlated electronic ground
states in metals near the
metal-insulator transition . . . . . . . 271--293
Xiangzhu Li and
Josef Paldus Unitary group tensor operator algebras
for many-electron systems: I.
Clebsch--Gordan and Racah coefficients 295--353
Sonja Nikoli\'c and
Nenad Trinajsti\'c and
Jan V. Knop and
Wolfgang R. Müller and
Klaus Szymanski On the concept of the weighted spanning
tree of dualist . . . . . . . . . . . . 357--375
Paul G. Mezey Point symmetry groups of all distorted
configurations of a molecule form a
lattice . . . . . . . . . . . . . . . . 377--381
Jerry A. Darsey and
Wayne L. Mattice A harmonic oscillator model of the
conformationally flexible helical
polymeric molecules . . . . . . . . . . 383--394
Michael E. Fisher The statistical mechanics of
two-dimensional vesicles . . . . . . . . 395--399
Per-Olov Löwdin Concepts of Convergence in Mathematical
Chemistry . . . . . . . . . . . . . . . 401--414
R. B. Mallion and
D. H. Rouvray The golden jubilee of the
Coulson--Rushbrooke pairing theorem . . 1--21
Noriko Ohkami Graph-theoretical analysis of the sextet
polynomial. Proof of the correspondence
between the sextet patterns and Kekulé
patterns . . . . . . . . . . . . . . . . 23--42
D. Bonchev and
V. Kamenska and
O. Mekenyan Comparability graphs and molecular
properties: IV. Generalizations and
applications . . . . . . . . . . . . . . 43--72
Chen Zhixing Free-electron theory of substituent
effects on molecular orbital
coefficients . . . . . . . . . . . . . . 73--79
Ivan Gutman and
Noriyuki Mizoguchi A property of the circuit characteristic
polynomial . . . . . . . . . . . . . . . 81--82
M. Howard Lee Fermionic chemical potential . . . . . . 83--98
Shinsaku Fujita Enumerations of chemical structures by
subduction of coset representations.
Correlation of unit subduced cycle
indices to Pólya's cycle indices . . . . 99--120
Shinsaku Fujita Subduction of coset representations. An
application to enumeration of chemical
structures with achiral and chiral
ligands . . . . . . . . . . . . . . . . 121--156
Guo Xiaofeng and
Zhang Fuji Recognizing Kekuléan benzenoid systems by
C--P--V path elimination . . . . . . . . 157--170
Nenad Trinajsti\'c On the classification of polyhex
hydrocarbons . . . . . . . . . . . . . . 171--175
D. A. Estrín and
F. M. Fernández and
E. A. Castro Potential energy curves of diatomic
molecules from the Hill determinant
method . . . . . . . . . . . . . . . . . 177--185
Anil A. Bhalekar On the generalized phenomenological
irreversible thermodynamic theory
(GPITT) . . . . . . . . . . . . . . . . 187--196
Roger H. Hering Oscillations in Lotka--Volterra systems
of chemical reactions . . . . . . . . . 197--202
Tamás Turányi Sensitivity analysis of complex kinetic
systems. Tools and applications . . . . 203--248
G. R. Hamilton and
W. G. Laidlaw and
R. Maier and
R. B. Flewwelling The effect of inhomogeneities on
evaluation of a fractal dimension for
objects on a lattice . . . . . . . . . . 249--263
Fred Gornick and
Richard W. Freedman Reactions of adjacent substituents on
polymer chains: Combinatorial
consequences of the mechanism . . . . . 265--274
John P. Lowe and
Matthew W. Davis Isospectral points and edges in graph
theory . . . . . . . . . . . . . . . . . 275--285
Xun-Cheng Huang Limit cycles in a continuous
fermentation model . . . . . . . . . . . 287--296
Giuseppe Del Re and
Christoph-M. Liegener Second-order expression of Born
probabilities by partitioning and
Laplace transform methods . . . . . . . 297--304
B. Bogdanov and
S. Nikoli\'c and
N. Trinajsti\'c On the three-dimensional Wiener number.
A comment . . . . . . . . . . . . . . . 305--306
Christine E. Soteros and
Stuart G. Whittington Some properties of the numbers of
lattice animals and lattice trees . . . 307--308
V. Kvasni\vcka and
J. Pospíchal Graph-theoretical interpretation of
Ugi's concept of the reaction network 309--322
R. S. Manning and
N. De Leon Theory of projected probabilities on
non-orthogonal states: Application to
electronic populations in molecules . . 323--357
Benjamin M. Gimarc and
Jane J. Ott Details of the reaction graphs for
intramolecular isomerizations of the
carboranes . . . . . . . . . . . . . . . 359--380
T. P. Radhakrishnan Euler's formula and phase rule . . . . . 381--387
Gilles Klopman and
István Kolossváry Evaluation of quantitative
structure-activity predictions.
Comparison of the predictive power of an
artificial intelligence system with
human experts . . . . . . . . . . . . . 389--407
Paul G. Mezey and
Nenad Trinajsti\'c Editorial Foreword . . . . . . . . . . . v--vi
Anton Amann Chirality: A superselection rule
generated by the molecular environment? 1--15
Stefan Schuster and
Ronny Schuster Detecting strictly detailed balanced
subnetworks in open chemical reaction
networks . . . . . . . . . . . . . . . . 17--40
I. Gutman and
D. J. Klein Generalization of Cyvin's formula . . . 41--50
Jesus M. Ugalde and
C. Sarasola and
L. Domínguez and
Russell J. Bovd The evaluation of electronic extracule
and intracule densities and related
probability functions in terms of
Gaussian basis functions . . . . . . . . 51--61
V. Kvasni\vcka An application of neural networks in
chemistry. Prediction of $^{13}$C NMR
chemical shifts . . . . . . . . . . . . 63--76
Holger Dachsel and
Wolfgang Quapp An analytical computation of Christoffel
symbols for reaction coordinate and
trajectory treatments under internal
coordinates . . . . . . . . . . . . . . 77--90
P. Seetharamulu and
Gordon M. Crippen A potential function for protein folding 91--110
J. Cioslowski A conjecture on benzenoid graphs . . . . 111--111
Raymond Kapral Discrete models for chemically reacting
systems . . . . . . . . . . . . . . . . 113--163
Metin Demiralp and
Herschel Rabitz Factorization of certain evolution
operators using Lie algebra: Formulation
of the method . . . . . . . . . . . . . 165--191
Metin Demiralp and
Herschel Rabitz Factorization of certain evolution
operators using Lie algebra: Convergence
theorems . . . . . . . . . . . . . . . . 193--204
G. A. Arteca and
P. G. Mezey A conjecture on the change of electronic
density of a molecule under an isotropic
dilatation of the nuclear geometry . . . 205--206
J. Broeckhove and
L. Lathouwers and
P. Van Leuven The generator coordinate approximation
for molecules: A review . . . . . . . . 207--241
Andrzej B. Buda and
Thomas P. E. Auf der Heyde and
Kurt Mislow Geometric chirality products . . . . . . 243--253
Thomas P. E. Auf der Heyde and
Andrzej B. Buda and
Kurt Mislow Desymmetrization and degree of chirality 255--265
Klaus Brinkmann and
Heinz Kleindienst Analytic evaluation of multicenter
integrals for Gaussian-type orbitals . . 267--279
J. Brocas and
M. Bauwin Permutational character of dsd
mechanisms in heptacoordinate chemistry 281--294
Frank Harary and
Douglas J. Klein and
Tomislav P. Zivkovi\'c Graphical properties of polyhexes:
Perfect matching vector and forcing . . 295--306
Gordon M. Crippen Chemical distance geometry: Current
realization and future projection . . . 307--324
B. W. Clare and
D. L. Kepert The optimal packing of circles on a
sphere . . . . . . . . . . . . . . . . . 325--349
Peter Senn Numerical computation of surface areas
of molecules . . . . . . . . . . . . . . 351--358
A. Kern and
H.-J. Krug and
L. Pohlmann Nucleation in a bistable
Belousov--Zhabotinskii system . . . . . 359--375
I. Gutman and
J. W. Kennedy and
L. V. Quintas Perfect matchings in random hexagonal
chain graphs . . . . . . . . . . . . . . 377--383
D. J. Klein Comment on average Kekulé-structure
counts for random conjugated copolymers 385--388
Paul G. Mezey Editorial foreword . . . . . . . . . . . i--i
Mark Johnson and
Chun-che Tsai and
Victor Nicholson Chemical stereographs: An extension of
chemical graphs for representing
stereochemical and conformational
structures . . . . . . . . . . . . . . . 3--38
Paul G. Mezey The degree of similarity of
three-dimensional bodies: Application to
molecular shape analysis . . . . . . . . 39--49
R. B. King Topological aspects of chemically
significant polyhedra . . . . . . . . . 51--68
R. B. King Experimental tests of chirality algebra 69--84
S. G. Whittington and
C. E. Soteros and
N. Madras Temperature dependence of the
configurational free energy of a
branched polymer . . . . . . . . . . . . 87--94
Akitomo Tachibana String model of chemical reaction
coordinate . . . . . . . . . . . . . . . 95--110
Shinsaku Fujita Enumeration of organic reactions by
counting substructures of imaginary
transition structures. Importance of
orbits governed by coset representations 111--133
Mikhail H. Klin and
Serge S. Tratch and
Nikolai S. Zefirov Group-theoretical approach to the
investigation of reaction graphs for
highly degenerate rearrangements of
chemical compounds I. Criterion of the
connectivity of a graph . . . . . . . . 135--151
Milan Randi\'c Generalized molecular descriptors . . . 155--168
D. H. Rouvray and
H. Kumazaki Prediction of molecular flexibility in
halogenated alkanes via fractal
dimensionality . . . . . . . . . . . . . 169--185
Gilles Klopman and
Robert V. Henderson A graph theory-based ``expert system''
methodology for structure-activity
studies . . . . . . . . . . . . . . . . 187--216
Mayumi Oyama and
Shin-ichi Sasaki and
Mototsugu Yoshida Application of the stepwise clustering
method for efficient drawing of
biopolymer structures . . . . . . . . . 217--227
Lemont B. Kier and
Lowell H. Hall and
Jack W. Frazer An index of electrotopological state for
atoms in molecules . . . . . . . . . . . 229--241
Subhash C. Basak and
Gerald J. Niemi and
Gilman D. Veith Predicting properties of molecules using
graph invariants . . . . . . . . . . . . 243--272
A. M. Doweyko The hypothetical active site lattice ---
in vitro and in vivo explorations using
a three-dimensional QSAR technique . . . 273--285
Haruo Hosoya Factorization and recursion relations of
the matching and characteristic
polynomials of periodic polymer networks 289--305
Hidetsugu Abe and
Sae Takahashi and
Shin-ichi Sasaki Computer-aided generation of IUPAC
nomenclatures for acyclic compounds . . 307--324
Noriyuki Mizoguchi Hückel and Möbius cyclic conjugated
molecules . . . . . . . . . . . . . . . 325--340
M. Sato Hamiltonian graph representation of
zeolite frameworks and Si, Al ordering
in the framework . . . . . . . . . . . . 341--352
K. Balasubramanian Graph theory and the PPP method . . . . 353--362
Anna Muller Reassessing the transformation step in
factor theory. The case for a
non-orthogonal transformation matrix . . 363--383
Anonymous Editorial foreword . . . . . . . . . . . vii--vii
M. Delest Polyominoes and animals: Some recent
results . . . . . . . . . . . . . . . . 3--18
Tomislav P. Zivkovi\'c On graph isomorphism and graph
automorphism . . . . . . . . . . . . . . 19--37
Krystyna T. Bali\'nska and
Louis V. Quintas The sequential generation of random edge
maximal $f$-graphs as a function of $f$ 39--51
Ante Graovac and
Tomaz Pisanski On the Wiener index of a graph . . . . . 53--62
S. J. Cyvin and
J. Brunvoll and
B. N. Cyvin A periodic table for all-benzenoid
hydrocarbons and enumerations of some
polyrex isomers . . . . . . . . . . . . 63--75
E. C. Kirby On the recognition of structural
features: Some general problems
illustrated by Hamiltonian paths in
polyhexes . . . . . . . . . . . . . . . 77--87
Paul G. Mezey The $ \alpha $, $ \beta $, $ \gamma
$-Hull and the $T$-hull of a point set:
Tools for the analysis of shapes and
relative orientations of objects in
$3$d-space . . . . . . . . . . . . . . . 91--102
Robert Ponec and
Martin Strnad Topological aspects of chemical
reactivity . . . . . . . . . . . . . . . 103--112
D. Plavsi\'c and
S. Nikoli\'c and
N. Trinajsti\'c The conjugated-circuit model: The
optimum parameters for benzenoid
hydrocarbons . . . . . . . . . . . . . . 113--120
I. Fabi\vc-Petra\vc and
B. Jerman-Blazi\vc and
V. Batagelj Study of computation, relatedness and
activity prediction of topological
indices . . . . . . . . . . . . . . . . 121--134
M. Djrasovi\'c and
S. Grubaci\'c and
Z. Stipcevi\'c A list-processing approach to quantum
mechanics . . . . . . . . . . . . . . . 137--150
Péter R. Surján Nonlinear Schrödinger equations and
intermolecular interactions . . . . . . 151--160
W. S. Ptak and
J. Giemza and
K. Tkacz Differential equations for total energy
of atoms and atomic ions within
Thomas--Fermi approximation . . . . . . 161--168
J. Cioslowski Partitioning of the orbital overlap
matrix and the localization criteria . . 169--178
L. Klasing and
Lj. Pasa Toli\'c and
H. Spiegl and
J. V. Knop and
S. P. McGlynn Positional and conformational dependence
of long-range interactions in $ 3, 16$-
and $ 3, 17$-androstanediones . . . . . 179--184
D. Viki\'c-Topi\'c and
C. L. Khetrapal and
G. R. Christie and
P. Sandor and
Z. Mei\'c On the models for deuterium long-range
isotope effects in $^{13}$C NMR
spectroscopy . . . . . . . . . . . . . . 185--192
Erdem Buyukbingol and
Gilles Klopman A new proposed model of aldose reductase
enzyme inhibition on the basis of an
artificial intelligence approach: A
computer automated structure evaluation
(case) study . . . . . . . . . . . . . . 195--205
Mladen Mintas and
Nenad Raos and
Albrecht Mannschreck Molecular-mechanics calculations of the
geometry and racemization energies of an
$N$-aryl-2(1H)-quinolone and
$N$-aryl-$4$-pyridones . . . . . . . . . 207--216
Ning Luo and
Masayuki Shibata and
Robert Rein An algorithm for converting a
virtual-bond chain into a complete
polypeptide backbone chain . . . . . . . 217--227
Davor Jureti\'c and
Robert W. Williams Protein secondary structure preferencs 229--242
B. Borstnik and
D. Lukman Percolation of randomly centered rods
and spheres . . . . . . . . . . . . . . 245--254
R. Brak and
A. J. Guttmann and
S. G. Whittington On the behaviour of collapsing linear
and branched polymers . . . . . . . . . 255--267
Jelena Radi\'c-Peri\'c Calculation of partition functions of
tetra-atomic molecules . . . . . . . . . 269--279
Jelena Jefti\'c and
Tomislav Cvitas Analysis of ozone monitoring data . . . 283--289
T. A. Jelmert Properties of the square-root derivative
type curve . . . . . . . . . . . . . . . 291--305
Tamara M. Gund and
Kanhiya Shukla and
Tsung-Ping Su Molecular modeling of sigma receptor
ligands: A model of binding based on
conformational and electrostatic
considerations . . . . . . . . . . . . . 309--325
Michael I. Trofimov An optimization of the procedure for the
calculation of Hosoya's index . . . . . 327--332
M. L. Ellzey, Jr. Expression of the $ {\rm SU}(2) $
rotation matrices $ D(^j) $ in terms of
normalized irreducible tensorial
matrices . . . . . . . . . . . . . . . . 333--344
Peter Rowlinson On the characteristic polynomials of
spirographs and related graphs . . . . . 345--354
I. Gutman and
R. B. Mallion and
D. H. Rouvray Extension of the pairing theorem to
Möbius non-alternant hydrocarbons . . . . 355--366
Plamen A. Demirev and
Alexander S. Dyulgerov and
Ivan P. Bangov CTI: A novel charge-related topological
index with low degeneracy . . . . . . . 367--382
Alexandru T. Balaban and
Teodor-Silviu Balaban New vertex invariants and topological
indices of chemical graphs based on
information on distances . . . . . . . . 383--397
R. B. Mallion and
D. H. Rouvray Postcript to ``The golden jubilee of the
Coulson--Rushbrooke pairing theorem'' 399--400
Ivar Ugi and
Alf Dengler The algebraic and graph theoretical
completion of truncated reaction
equations . . . . . . . . . . . . . . . 1--10
Guo Xiaofeng and
Zhang Fuji An improvement of the canonical P--V
path elimination for recognizing Kekuléan
benzenoid systems . . . . . . . . . . . 11--17
S. J. Cyvin and
J. Brunvoll and
B. N. Cyvin Harary--Read numbers for catafusenes:
Complete classification according to
symmetry . . . . . . . . . . . . . . . . 19--31
S. J. Cyvin and
J. Brunvoll Generating functions for the
Harary--Read numbers classified
according to symmetry . . . . . . . . . 33--38
R. S. Nord The end-on mechanism for lattice
filling: Comparison with the
conventional mechanism and application
to the car-parking problem . . . . . . . 39--53
Tomislav P. Zivkovi\'c Eigenvalues of the real generalized
eigenvalue equation perturbed by a
low-rank perturbation . . . . . . . . . 55--73
Danail Bonchev and
Lemont B. Kier Topological atomic indices and the
electronic charges in alkanes . . . . . 75--85
Julián Echave and
Francisco M. Fernández Baker--Campbell--Hausdorff relations for
finite-dimensional Lie algebras . . . . 87--94
Milan Randi\'c In search of structural invariants . . . 97--146
William S. Rayens Barycentric coordinates and the
orientation of the classical mixture
surface . . . . . . . . . . . . . . . . 147--160
Ian Bytheway and
David L. Kepert The mathematical modelling of cluster
geometry . . . . . . . . . . . . . . . . 161--180
V. Kvasni\vcka and
J. Pospíchal An improved method of constructive
enumeration of graphs . . . . . . . . . 181--196
P. Csavinszky and
H. Oyoko Binding energies of on-axis hydrogenic
and nonhydrogenic donors in GaAs/Ga$_{1
- x}$Al$_x$As . . . . . . . . . . . . . 197--206
Christoph Rücker and
Gerta Rücker Understanding the properties of
isospectral points and pairs in graphs:
The concept of orthogonal relation . . . 207--238
A. A. Dobrynin Graphs of unbranched hexagonal systems
with equal values of the Wiener index
and different numbers of rings . . . . . 239--252
Jerry Ray Dias Algebraic structure count . . . . . . . 253--260
D. Babi\'c and
I. Gutman On isospectral benzenoid graphs . . . . 261--278
Xiaofeng Guo and
Fuji Zhang Mathematical properties and structures
of sets of sextet patterns of
generalized polyhexes . . . . . . . . . 279--290
Pawel M. Kozlowski Note on the density matrix for an
arbitrary number of closed shells in a
bare Coulomb field . . . . . . . . . . . 291--294
Milan Kunz A Möbius inversion of the Ulam subgraphs
conjecture . . . . . . . . . . . . . . . 297--305
Peter L. Simon The reversible LVA model . . . . . . . . 307--322
Henrik Farkas and
Peter L. Simon Use of the parametric representation
method in revealing the root structure
and Hopf bifurcation . . . . . . . . . . 323--339
Lemi Türker An upper bound for the largest
eigenvalue of a graph: Effect of types
of vertices . . . . . . . . . . . . . . 341--349
Christiane Mercier and
Yves Sobel and
Jacques-Emile Dubois Impact of regularity in
structure-property relationships . . . . 351--357
István Kolossváry and
Colin McMartin On the degeneracy of the Hessian matrix 359--367
G. Póta Exact necessary conditions for
oscillatory behaviour in a class of
closed isothermal reaction systems . . . 369--372
Nenad Trinajsti\'c On the classification of polyhexes . . . 373--380
Sonja Nikoli\'c and
Dejan Plavsi\'c and
Nenad Trinajsti\'c On the $z$-counting polynomial for
edge-weighted graphs . . . . . . . . . . 381--387
S. J. Cyvin Generalization of extremal hexagonal
animals (Polyhexes) . . . . . . . . . . 389--390
Peter R. Surján and
Gábor Náray-Szabó and
Paul G. Mezey and
Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . vii--viii
William H. Adams The problem of unphysical states in the
theory of intermolecular interactions 1--23
S. Huzinaga and
S. Katsuki and
O. Matsuoka Effective Hamiltonian method for
environmental effects . . . . . . . . . 25--39
Luis Seijo and
Zoila Barandiarán Self-consistent embedded clusters:
Building block equations for localized
orthogonal orbitals . . . . . . . . . . 41--56
Ernest L. Mehler Self-consistent, nonorthogonal group
function approximation: An ab initio
approach for modelling interacting
fragments and environmental effects . . 57--91
János G. Ángyán Common theoretical framework for quantum
chemical solvent effect theories . . . . 93--137
O. Tapia Solvent effect theories: Quantum and
classical formalisms and their
applications in chemistry and
biochemistry . . . . . . . . . . . . . . 139--181
Stanislav Miertus and
Vladimir Frecer Continuum models of environmental
effects on molecular structure and
mechanisms in chemistry and biology . . 183--204
Inge Ròeggen An energy decomposition analysis of
intermolecular interactions . . . . . . 205--220
Aage E. Hansen and
Thomas D. Bouman Chromophores in spectroscopy: Ab initio
studies of localized descriptions of
molecular electronic excitations . . . . 221--247
Andrea Peluso and
Carlo Adamo and
Giuseppe Del Re A theoretical analysis of excited state
proton transfer in $3$-hydroxyflavone.
Promoting effect of a low frequency
bending mode . . . . . . . . . . . . . . 249--274
B. Silvi and
V. Chandrasekharan and
M. E. Alikhani and
R. D. Etters Modelling light diatomics trapped in
rare gas matrices: H$_2$, HD and D$_2$
in Ar, Kr and Xe . . . . . . . . . . . . 275--302
István László Embedding by pseudo atoms, and the
topologically determined one-electronic
energy levels . . . . . . . . . . . . . 303--311
Jenö Kürti and
Péter R. Surján Embedded units in conjugated polymers 313--327
Gustav A. Arteca and
Paul G. Mezey Configurational dependence of molecular
shape . . . . . . . . . . . . . . . . . 329--371
Paul G. Mezey and
Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . i--i
R. Baraglia and
R. Ferrini and
D. Laforenza and
R. Perego and
A. Lagan\`a and
O. Gervasi A massively parallel approach to the
quasiclassical reactive scattering . . . 1--11
Maurice Kibler and
Tidjani Négadi On quantum groups and their potential
use in mathematical chemistry . . . . . 13--25
Paul G. Mezey Similarity analysis in two and three
dimensions using lattice animals and
polycubes . . . . . . . . . . . . . . . 27--45
Victor A. Nicholson and
Gerald M. Maggiora An augmented ribbon model of protein
structure . . . . . . . . . . . . . . . 47--63
Eugeny V. Babaev and
Nikolai S. Zefirov Ring-transformation graphs and their
application to degenerate heterocyclic
rearrangements . . . . . . . . . . . . . 65--78
Teodor Silviu Balaban and
Petru A. Filip and
Ovidiu Ivanciuc Computer generation of acyclic graphs
based on local vertex invariants and
topological indices. Derived canonical
labelling and coding of trees and
alkanes . . . . . . . . . . . . . . . . 79--105
D. Bonchev and
O. Mekenyan and
V. Kamenska A topological approach to the modelling
of polymer properties (The tempo method) 107--132
M. Djurasovi\'c and
Z. Stipcevi\'c Combinatorial and noncommutative
list-processing and associated graphs 133--144
Harald Gropp Configurations, regular graphs and
chemical compounds . . . . . . . . . . . 145--153
Ovidiu Ivanciuc and
Alexandru T. Balaban Nonisomorphic graphs with identical
atomic counts of self-returning walks:
Isocodal graphs . . . . . . . . . . . . 155--167
Ovidiu Ivanciuc and
Alexandru T. Balaban Recurrence relationships for the
computation of the number of Kekulé
structures . . . . . . . . . . . . . . . 169--177
Albin Juri\'c and
Mirko Gagro and
Sonja Nikoli\'c and
Nenad Trinajsti\'c Molecular topological index: An
application in the QSAR study of
toxicity of alcohols . . . . . . . . . . 179--186
E. C. Kirby Coding and enumeration of trees that can
be laid upon a hexagon lattice . . . . . 187--197
D. J. Klein and
X. Liu Theorems for carbon cages . . . . . . . 199--205
E. Keith Lloyd Marks of permutation groups and isomer
enumeration . . . . . . . . . . . . . . 207--222
Zlatko Mihali\'c and
Darko Veljan and
Dragan Ami\'c and
Sonja Nikoli\'c and
Dejan Plavsi\'c and
Nenad Trinajsti\'c The distance matrix in chemistry . . . . 223--258
M. V. Diudea and
D. Horvath and
I. E. Kacso and
O. M. Minailiuc and
B. Parv Molecular topology. VIII: Centricities
in molecular graphs. The MOLCEN
algorithm . . . . . . . . . . . . . . . 259--270
Sanja Sekusak and
Aleksandar Sablji\'c Soil sorption and chemical topology . . 271--280
S. J. Cyvin and
Fuji Zhang and
J. Brunvoll Enumeration of perifusenes with one
internal vertex: A complete mathematical
solution . . . . . . . . . . . . . . . . 283--292
Fuji Zhang and
Xiaofeng Guo The existence of Kekulé structures in
helicenes and enumeration of concealed
non--Kekuléan helicenes with $h \leq 13$ 293--309
M. Demiralp and
N. A. Baykara and
H. Taseli A basis set comparison in a variational
scheme for the Yukawa potential . . . . 311--323
Eugene S. Kryachko and
Eduardo V. Ludeña and
Toshikatsu Koga Formulation of $N$- and $ \upsilon
$-representable density functional
theory. III: Excited states . . . . . . 325--339
F. P. Temme and
J. P. Colpa Summary of $ S_n $ mapping properties of
some lexical $p$-tuples, or wordlengths,
over $ (M_1 - M_2)$ fields of
Rota--Cayley algebra in generating
Hilbert space $ {\rm SO}(3) \times S_n$
irreps of higher $ I_i$ identical spin
clusters, $ [A]_n(S_n)$, for $ n \leq 7$ 341--352
V. Kvasnicka and
J. Pospíchal An existence theorem for molecular
graphs determined by a sequence of
valence states . . . . . . . . . . . . . 353--364
J. P. Leroy and
R. Wallace and
H. Rabitz A strategy to derive new internal
coordinates by partitioning the internal
configuration space according to
invariance properties . . . . . . . . . 365--404
László L. Stachó and
Miklós I. Bán Mathematical foundation of a global
strategy for searching reaction paths 405--421
Anonymous Erratum . . . . . . . . . . . . . . . . 423--423
Paul G. Mezey and
Nenad Trinajsti\'c Editorial Foreword . . . . . . . . . . . i--i
Francisco M. Fernández and
Eduardo A. Castro Quasi-algebraic treatment of bound
states of simple one-electron systems 1--8
R. Bruce King Chemical applications of topology and
group theory. 26. The sextuple
diamond--square--diamond rearrangement
of the icosahedron through a
cuboctahedron intermediate . . . . . . . 9--16
Keith F. Taylor and
Shigeru Arimotol The functional calculus and a
generalization of the
Coulson--Rushbrooke pairing theorem . . 17--27
Jerzy Cioslowski and
Stacey T. Mixon Exact topological $ \pi $-electron
Hamiltonians from ab initio
wavefunctions? . . . . . . . . . . . . . 29--36
Gustavo A. Arteca Small- and large-scale global shape
features in macromolecular backbones . . 37--51
Victor Nicholson and
John P. Neuzil The projection graph of the augmented
ribbon model is unique . . . . . . . . . 53--58
Gary Chartrand and
Héctor Hevia and
Mark A. Johnson A representation of chemical
transformations by labeled graphs . . . 59--80
D. J. Klein and
M. Randi\'c Resistance distance . . . . . . . . . . 81--95
Kuo-Chen Chou Graphic rule for non-steady-state enzyme
kinetics and protein folding kinetics 97--108
J. Brunvoll and
B. N. Cyvin and
S. J. Cyvin More about extremal animals . . . . . . 109--119
Shyi-Long Lee and
Yeong-Nan Yeh On eigenvalues and eigenvectors of
graphs . . . . . . . . . . . . . . . . . 121--135
D. Babi\'c Isospectral benzenoid graphs with an odd
number of vertices . . . . . . . . . . . 137--146
Rong-si Chen and
Xiao-feng Guo $k$-coverable coronoid systems . . . . . 147--162
Xiao-feng Guo and
Fuji Zhang An efficient algorithm for generating
all Kekulé patterns of a generalized
benzenoid system . . . . . . . . . . . . 163--171
Shinsaku Fujita Enumeration of digraphs with a given
automorphism group . . . . . . . . . . . 173--195
Ivan Gutman Extremal hexagonal chains . . . . . . . 197--210
Haruo Hosoya and
Frank Harary On the matching properties of three
fence graphs . . . . . . . . . . . . . . 211--218
Hongxing Zhang and
K. Balasubramanian Moments and characteristic polynomials
for square lattice graphs . . . . . . . 219--234
Dejan Plavsi\'c and
Sonja Nikoli\'c and
Nenad Trinajsti\'c and
Zlatko Mihali\'c On the Harary index for the
characterization of chemical graphs . . 235--250
Sonja Nikoli\'c and
Nenad Trinajsti\'c and
Zlatko Mihalid Molecular topological index: An
extension to heterosystems . . . . . . . 251--264
Noriyuki Mizoguchi Graphs corresponding to reference
polynomial or to circuit characteristic
polynomial . . . . . . . . . . . . . . . 265--277
Ying-Duo Gao and
Hitomi Kumazaki and
Junko Terai and
Kanako Chida and
Haruo Hosoya Topological factors governing the
HOMO--LUMO band gap of the density of
states of periodic hydrocarbon polymer
networks . . . . . . . . . . . . . . . . 279--308
Ovidiu Ivanciuc and
Teodor-Silviu Balaban and
Alexandru T. Balaban Design of topological indices. Part 4.
Reciprocal distance matrix, related
local vertex invariants and topological
indices . . . . . . . . . . . . . . . . 309--318
Oktay Sinanoglu Autocatalytic and other general networks
for chemical mechanisms, pathways, and
cycles: Their systematic and topological
generation . . . . . . . . . . . . . . . 319--363
Paul G. Mezey Topological shape analysis of chain
molecules: An application of the GSTE
principle . . . . . . . . . . . . . . . 365--373
Paul G. Mezey and
Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . vii--vii
Nicolas Rivier Entanglements in glass . . . . . . . . . 1--14
Michael F. Herman and
Ping Tong Models for the dynamics of monodisperse
polymer melts based on lateral chain
motions . . . . . . . . . . . . . . . . 15--32
Giuseppe Chirico and
Ulrike Kapp and
Konstanin Klenin and
Werner Kremer and
Jörg Langowski Ten microseconds in the life of a
superhelix . . . . . . . . . . . . . . . 33--43
G. Schill Thirty years of investigations in the
field of catenanes, rotaxanes and knots 45--46
Enno Logemann Real molecules as models for
mathematical chemistry . . . . . . . . . 47--51
Walter Littke and
Enno Logemann Real molecules as models for
mathematical chemistry . . . . . . . . . 53--57
Paul G. Mezey Dynamic shape analysis of molecules in
restricted domains of a configuration
space . . . . . . . . . . . . . . . . . 59--70
Peter L. Easthope Classifying the conformations of a
chemical system using matrices of
integers . . . . . . . . . . . . . . . . 73--94
Daniel A. Morales and
Oswaldo Araujo On the search for the best correlation
between graph theoretical invariants and
physicochemical properties . . . . . . . 95--106
Ede Kapuy and
Cornelia Kozmutza On the use of spatial symmetry in ab
initio calculations. Transformation of
the two-electron integrals from atomic
orbital to localized molecular orbital
basis . . . . . . . . . . . . . . . . . 107--113
Arturas K. Dubickas and
A. A. Petraaskas Application of the linear free energy
principle for derivation of nonlinear
quantitative structure-activity
relationships. A steady-state kinetic
model . . . . . . . . . . . . . . . . . 115--132
M. Desainte-Catherine A honeycomb graph perfect matchings
enumeration . . . . . . . . . . . . . . 133--143
Milan Kunz On topological and geometrical distance
matrices . . . . . . . . . . . . . . . . 145--151
F. P. Temme On general forms for structure of some $
[n - 1, 1] \otimes [\lambda] L_{ n n } $
inner tensor products with $ 6 \leq n
\leq 20 $, ($ 60$) for $n$ even, in the
context of spin cluster problems of
multiquantum NMR . . . . . . . . . . . . 153--165
Richard W. Freedman and
Fred Gornick Further reflections on the
one-dimensional packing problem . . . . 167--176
A. Tone and
L. Lain and
J. Millan Contraction algorithms for third-order
reduced density matrices: Symmetric
group approach . . . . . . . . . . . . . 177--189
George G. Hall Eigenvalue distributions in alternant
hydrocarbons . . . . . . . . . . . . . . 191--203
Zbigniew Zimpel The metric properties of the reduced
nuclear configuration space: Remarks . . 205--208
Kurt Mislow and
Pietro Poggi-Corradini Shape space of achiral simplexes . . . . 209--211
I. Gutman and
S. Markovi\'c Benzenoid graphs with equal maximum
eigenvalues . . . . . . . . . . . . . . 213--215
Shigeru Arimoto and
Mark Spivakovsky The Asymptotic Linearity Theorem for the
study of additivity problems of the
zero-point vibrational energy of
hydrocarbons and the total pi-electron
energy of alternant hydrocarbons . . . . 217--247
Shigeru Arimoto and
Keith Taylor Aspects of form and general topology:
Alpha Space Asymptotic Linearity Theorem
and the spectral symmetry of alternants 249--264
Shigeru Arimoto and
Keith Taylor Practical version of the Asymptotic
Linearity Theorem with applications to
the additivity problems of thermodynamic
quantities . . . . . . . . . . . . . . . 265--272
Xiangzhu Li and
Josef Paldus Unitary group tensor operator algebras
for many-electron systems: II. One- and
two-body matrix elements . . . . . . . . 273--316
G. Magela e Silva and
L. A. C. Malbouisson and
A. Naves de Brito and
J. D. M. Vianna Functional analysis concepts and
Hartree--Fock instability conditions . . 317--330
Ramon Carbó and
Emili Besalú Nested summation symbols and
perturbation theory . . . . . . . . . . 331--342
István Csorvássy and
Lajos Tözsér and
Levente Kárpáti and
Gábor Náray-Szabó The molecular transform as a similarity
measure . . . . . . . . . . . . . . . . 343--357
Edward C. Kirby and
Ivan Gutman The branching graphs of polyhexes: Some
elementary theorems, conjectures and
open questions . . . . . . . . . . . . . 359--374
Paul G. Mezey and
Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . vii--vii
P. Csavinszky Attainable accuracy in the numerical
integration of the Thomas--Fermi
kinetic-energy functional using a
modeled electron density . . . . . . . . 1--6
S. Flesia Lattice models for the collapse of
branched polymers . . . . . . . . . . . 7--20
Ovidiu Ivanciuc and
Teodor-Silviu Balaban and
Alexandru T. Balaban Chemical graphs with degenerate
topological indices based on information
on distances . . . . . . . . . . . . . . 21--33
Davor Jureti\'c and
Nenad Trinajstic and
Bono Luci\'c Protein secondary structure
conformations and associated
hydrophobicity scales . . . . . . . . . 35--45
Shin'ichi Kinoshita On the three-fold irregular branched
coverings of spatial four-valent graphs
and its applications . . . . . . . . . . 47--55
Bruno Linder and
Robert A. Kromhout A formulation of statistical mechanics
of ordered systems . . . . . . . . . . . 57--70
Kevin W. McLaughlin and
Craig M. Bertolucci Applications of generating functions to
polymerization kinetics. 3. General
procedure illustrated for propagation
with monomer conversion . . . . . . . . 71--78
Paul G. Mezey New rules on potential surface topology
and critical point search . . . . . . . 79--90
C. E. Soteros Lattice models of branched polymers with
specified topologies . . . . . . . . . . 91--102
S. G. Whittington Statistical mechanics of
three-dimensional vesicles . . . . . . . 103--110
K. Balasubramanian Generalization of de Bruijn's extension
of Pólya's theorem to all characters . . 113--120
Yuan-Jie Ye The extended negative factor counting
method for tridiagonal block matrices
with cross links . . . . . . . . . . . . 121--139
Yuan-Jie Ye and
János Ladik The application of the extended negative
factor counting method to deal with the
electronic energy levels of pig insulin 141--152
J. Brocas The dsd model in heptacoordinate
stereochemistry: a comparison with
experiment . . . . . . . . . . . . . . . 153--174
A. A. Dobrynin Degeneracy of some matrix graph
invariants . . . . . . . . . . . . . . . 175--184
Oktay Sinanoglu Dyad algebra and multiplication of
graphs. I. Directed graphs . . . . . . . 185--194
Oktay Sinanoglu Dyad algebra and multiplication of
graphs. II. Undirected graphs . . . . . 195--205
Toshikatsu Koga Energy functional of the axial marginal
densit in linear molecules . . . . . . . 207--217
J. M. García de la Vega and
B. Miguel Analytic expressions for one-centre
$p$-space integrals over Slater
functions . . . . . . . . . . . . . . . 219--229
Shyi-Long Lee and
Yeong-Nan Yeh Topological analysis of some special
classes of graphs. II. Steps, ladders,
cylinders . . . . . . . . . . . . . . . 231--241
Milan Randi\'c and
Keneth J. Kopecky and
Bernadette Baker Generalized Wheland polynomial for large
graphs . . . . . . . . . . . . . . . . . 243--258
Wolfgang Quapp and
Brenda P. Winnewisser What you thought you already knew about
the bending motion of triatomic
molecules . . . . . . . . . . . . . . . 259--285
Danail Bonchev and
Alexandru T. Balaban Central vertices versus central rings in
polycyclic systems . . . . . . . . . . . 287--304
Sherif El-Basil Kekulé structures as graph generators . . 305--318
S. M. Blinder Generalized Unsöld theorem and radial
distribution function for hydrogenic
orbitals . . . . . . . . . . . . . . . . 319--324
Xiangzhu Li and
Josef Paldus Unitary group tensor operator algebras
for many-electron systems. III. Matrix
elements in $ {\rm U}(n_1 + n_2) \supset
{\rm U}(n_1) \times {\rm U}(n_2) $
partitioned basis . . . . . . . . . . . 325--355
M. I. Kalinichenko and
V. A. Trofitnov Macrokinetics of laser-induced chemical
reactions in gases . . . . . . . . . . . 357--383
John S. Rutherford Generating functions for the cage
isomers of the C$_{20 n}$ icosahedral
fullerenes . . . . . . . . . . . . . . . 385--390
G. J. Bowden and
M. J. Prandolini Analytical block-diagonalization of
matrices using unit spherical tensors 391--403
Johan G. B. Beumee and
Herschel Rabitz An application of minimax robust optimal
control theory for selective vibrational
excitation in molecules . . . . . . . . 405--425
Noham Weinberg and
Kurt Mislow Distance functions as generators of
chirality measures . . . . . . . . . . . 427--450
Zbigniew Zimpel A geometrical approach to the degree of
chirality and asymmetry . . . . . . . . 451--465
Chengzi Liang and
Kurt Mislow On amphicheiral knots . . . . . . . . . 1--34
Chengzhi Liang and
Kurt Mislow A left-right classification of
topologically chiral knots . . . . . . . 35--62
Helmar Nunes Moreira and
Wang Yuquan Sufficient conditions for the Sal'nikov
equation to have at least two limit
cycles . . . . . . . . . . . . . . . . . 63--72
E. Keith Lloyd Counterexamples to Cyvin's conjecture 73--76
M. Butzlaff and
W. Dahmen and
S. Diekmann and
A. Dress and
E. Schmitt and
E. von Kitzing A hierarchical approach to force field
calculations through spline
approximations . . . . . . . . . . . . . 77--92
Pierre Hansen and
Maolin Zheng The Clar number of a benzenoid
hydrocarbon and linear programming . . . 93--107
Alexander V. Mitin and
Gerhard Hirsch Linear extrapolation in iterative
methods . . . . . . . . . . . . . . . . 109--113
Marek Izydorek and
Stawomir Rybicki and
Marietta Kern A note on the existence of heteroclinic
connecting orbits in the
Belousov--Zhabotinskii system . . . . . 115--121
Akio Morita A simple approach leading to Kramers'
turnover on the rate coefficient based
on Brownian motion with weak colored
dichotomous random force . . . . . . . . 123--130
F. M. Fernández and
J. F. Ogilvie Analytic matrix elements of the dipole
moment and Herman--Wallis coefficients 131--142
Humberto Terrones Curved graphite and its mathematical
transformations . . . . . . . . . . . . 143--156
H. Terrones and
A. L. Mackay The characterisation of coordination
polyhedra by invariants . . . . . . . . 157--181
H. Terrones and
A. L. Mackay Negatively curved graphite and triply
periodic minimal surfaces . . . . . . . 183--195
G. Gilat On quantifying chirality --- Obstacles
and problems towards unification . . . . 197--205
Anonymous 8th International Congress of Quantum
Chemistry . . . . . . . . . . . . . . . 206--206
Ryszard J. Wawak and
Kenneth D. Gibson and
Harold A. Scheraga Gradient discontinuities in calculations
involving molecular surface area . . . . 207--232
John Avery Fock transforms in reciprocal-space
quantum theory . . . . . . . . . . . . . 233--244
Chengzhi Liang and
Kurt Mislow Classification of topologically chiral
molecules . . . . . . . . . . . . . . . 245--260
P. E. John and
R. B. Malllon An algorithmic approach to the number of
spanning trees in Buckminsterfullerene 261--271
Hengtai Yu and
André Bandrauk and
Vijay Sonnad Application of the finite element method
to time-dependent quantum mechanics: I.
H and He in a laser field . . . . . . . 273--286
Hengtai Yu and
André D. Bandrauk and
Vijay Sonnad Application of the finite element method
to time-dependent quantum mechanics: II.
H$_2^+$ in a laser field . . . . . . . . 287--301
P. Cassam-Chena\"\i Variational spaces of electronic
calculations in quantum chemistry . . . 303--321
Kyozaburo Takeda Electronic structure of random
copolymers . . . . . . . . . . . . . . . 323--337
Michael L. Connolly Adjoint join volumes . . . . . . . . . . 339--352
W. Glunt and
T. L. Hayden and
C. Wells and
J. G. Shelling and
D. J. Ward Applications of weighting and chirality
strategies for distance geometry
algorithms to an enterotoxin peptide
analog . . . . . . . . . . . . . . . . . 353--366
S. J. Ashby and
G. J. Bowden and
M. J. Prandolini Irreducible half-integer rank unit
spherical tensors . . . . . . . . . . . 367--387
J. Brocas The reaction graph of the Cope
rearrangement in bullvalene . . . . . . 389--395
Emili Besalú and
Ramon Carbó Generalized Rayleigh--Schrödinger
perturbation theory in matrix form . . . 397--406
Zlatko Mihali\'c and
Darko Babi\'c and
Nenad Trinajsti\'c Benzenoid graphs with equal maximum
eigenvalues . . . . . . . . . . . . . . 407--407
S. J. Cyvin Generalization of extremal animals once
again . . . . . . . . . . . . . . . . . 409--410
G. J. Bowden and
M. J. Prandolini Complete solution for two coupled spin-$
1 / 2 $ nuclei evolving under chemical
shift and dipolar interaction . . . . . 1--7
S. Pfalzner and
H. Lehmann and
N. H. March Bound-State Plus Continuum
Electron-Densities, and Slater Sum, in a
Bare Coulomb Field . . . . . . . . . . . 9--18
Julio Marañón Path integral's formulation of the
molecular solvent effects . . . . . . . 19--26
Chengzhi Liang and
Kurt Mislow On Borromean links . . . . . . . . . . . 27--35
G. Gilat and
Y. Gordon Geometric properties of chiral bodies 37--48
Akio Morita Diffusion processes with inertial
effects and with boundary conditions ---
A solution to the Wang and Uhlenbeck
problem . . . . . . . . . . . . . . . . 49--60
Mihaly Mezei and
Katalin Bencsáth Long-range contribution to
inverse-distance power and Morse energy
and pressure terms of a molecular
liquid, tested on benzene . . . . . . . 61--71
Ivan Gutman Rectifying a misbelief: Frank Harary's
role in the discovery of the
coefficient-theorem in chemical graph
theory . . . . . . . . . . . . . . . . . 73--78
Edwin S. Campbell Positive and negative domains of
vertex-angle space for three-body
contributions of several lower order
dispersion multipoles . . . . . . . . . 79--92
Shigeru Arimoto and
Paul G. Mezey Symmorphy transformations and operators
in the repeat space $ X_r (q) $ for
additivity problems . . . . . . . . . . 93--114
J. A. Leach and
J. H. Merkin and
S. K. Scott Oscillations and waves in the
Belousov--Zhabotinskii reaction in a
finite medium . . . . . . . . . . . . . 115--124
Jye-Chan Chen and
Yu-Chuan Yang and
Hsi-Wei Jia and
Tieh-Sheng Lee Information theoretical analysis of the
hydrogen atom . . . . . . . . . . . . . 125--136
Josep Planelles and
Pascual Viciano Reduced Hamiltonians. I: Spin-adapted
and spin-nonadapted reduced Hamiltonians 137--148
Pascual Viciano and
Josep Planelles Reduced Hamiltonians. II: The
size-consistency of reduced Hamiltonians
defined in model spaces . . . . . . . . 149--157
P. Bracken Small $ \beta $ expansion for infinite
chain limit of one dimensional Hubbard
model . . . . . . . . . . . . . . . . . 159--165
N. A. Baykara and
Metin Demiralp An auto-coherent variational scheme for
Yukawa potential . . . . . . . . . . . . 167--183
Metin Demiralp and
Herschel Rabitz Optimal control of classical molecular
dynamics: A perturbation formulation and
the existence of multiple solutions . . 185--209
Mehmet Simek and
Zeynel Yalçin Generalized Pöschl--Teller potential . . 211--215
S. Roszak and
K. Balasubramanian Unresolved mathematical problems in the
representation of potential energy
surfaces by many-body potentials . . . . 217--220
Hideyuki Narumi and
Hideaki Kita and
Haruo Hosoya An expression for the perfect matching
number of cubic $ 2 \times m \times n $
lattices and their asymptotic values . . 221--228
I. Gutman and
I. Fishtik and
N. Nagypál An identity in chemical thermodynamics 229--244
Remi Chauvin Chemical algebra. I: Fuzzy subgroups . . 245--256
Remi Chauvin Chemical algebra. II: Discriminating
pairing products . . . . . . . . . . . . 257--268
Remi Chauvin Chemical algebra III: Thermochemical
approach to completely G-invariant
distances . . . . . . . . . . . . . . . 269--283
Remi Chauvin Chemical algebra. IV: ``Length'' of
transformation pathways between skeletal
analogs . . . . . . . . . . . . . . . . 285--308
A. M. Elabsy and
P. Csavinszky Effect of nonparabolicity of the GaAs
conduction band on the binding energy of
a hydrogenic donor in a GaAs/Ga$_{1 -
x}$Al$_x$As quantum dot . . . . . . . . 309--313
Steve Leicester and
John Finney and
Robert Bywater A quantitative representation of
molecular surface shape. I: Theory and
development of the method . . . . . . . 315--341
Steve Leicester and
John Finney and
Robert Bywater A quantitative representation of
molecular surface shape. II: Protein
classification using Fourier shape
descriptors and classical scaling . . . 343--365
M. Belger Principal vectors of crystallographic
groups and applications . . . . . . . . 367--388
Anonymous An algorithmic approach to the number of
spanning trees in Buckminsterfullerene 389--390
Thomas Wilhelm and
Reinhart Heinrich Smallest chemical reaction system with
Hopf bifurcation . . . . . . . . . . . . 1--14
Pierre Hansen and
Maolin Zheng Hamiltonian circuits, Hamiltonian paths
and branching graphs of benzenoid
systems . . . . . . . . . . . . . . . . 15--33
Noham Weinberg and
Kurt Mislow A unification of chirality measures . . 35--53
F. M. C. Vieira and
P. M. Bisch Complete set of Hopf bifurcation in an
autocatalytic ring network . . . . . . . 55--67
Jan Duda and
Janina Milewska-Duda A theoretical model for evaluation of
configurational entropy of mixing with
respect to shape and size of particles 69--109
Jan Cz. Dobrowolski and
Michal H. Jamróz Background elimination in
three-dimensional spectroscopy using the
intensian method . . . . . . . . . . . . 111--121
D. J. Needham and
J. H. Merkin The effects of coupling on chemical wave
propagation in quadratic and cubic
autocatalysis with decay . . . . . . . . 123--137
Andreas Müller and
Heinz Kleindienst Error bounds for the nonrelativistic
electronic ground state energy of
molecular hydrogen . . . . . . . . . . . 139--166
András Aszódi and
William R. Taylor Estimating polypeptide $ \alpha $-carbon
distances from multiple sequence
alignments . . . . . . . . . . . . . . . 167--184
Paul G. Mezey Rules on chiral and achiral molecular
transformations . . . . . . . . . . . . 185--202
P. Duane Walker and
Paul G. Mezey A new computational microscope for
molecules: High resolution MEDLA images
of taxol and HIV-1 protease, using
additive electron density fragmentation
principles and fuzzy set methods . . . . 203--234
Remi Chauvin Chemical algebra. V: $G$-weighted
distance extensions and metrics . . . . 235--246
Remi Chauvin Chemical algebra. VI: $G$-weighted
metrics of non-compact groups: Group of
translations in the Euclidean space . . 247--264
Remi Chauvin Chemical algebra. VII: Improper
$G$-weighted metrics of non-compact
groups: Lorentz group in the Minkowski
space . . . . . . . . . . . . . . . . . 265--283
G. Póta and
G. Stedman An uncommon form of multistationarity in
a realistic kinetic model . . . . . . . 285--289
S. J. Cyvin Algebraic solution for the numbers of
staggered conformers of alkanes . . . . 291--293
Jiabo Li New algorithm for nonorthogonal ab
initio valence bond calculations II:
Subgraph-driven method . . . . . . . . . 295--321
A. Korobov Heterogeneous chemical kinetics: A
two-dimensional insight into sigmoid $
\alpha - t $ curve . . . . . . . . . . . 323--333
Tejwant Singh and
Rajinder Pal Singh and
Jatinder Dutt Mass transport to tubular electrodes . . 335--346
G. Magela e Silva and
L. A. C. Malbouisson and
J. D. M. Vianna Functional analysis concepts and
Hartree--Fock instability conditions II:
An analysis of the eight classes of
solutions . . . . . . . . . . . . . . . 347--355
J. H. Merkin and
M. A. Sadiq Reaction-diffusion travelling waves in
the acidic nitrate--ferroin reaction . . 357--375
László L. Stachó and
Miklós I. Bán Theoretical implications involved in the
DDRP method . . . . . . . . . . . . . . 377--393
Pancracio Palting and
Shan Tao Lai and
Manzheng Fu A general expression for matrix elements
of reciprocal powers of the displacement
coordinate $q$ in the harmonic
oscillator basis . . . . . . . . . . . . 395--399
Ariel Fernández Towards an action principle governing
biopolymer folding in vitro . . . . . . 401--410
Chengzhi Liang and
Kurt Mislow Topological chirality and achirality of
links . . . . . . . . . . . . . . . . . 1--24
Frank Guarnieri Theory and algorithms for mixed Monte
Carlo-stochastic dynamics simulations 25--35
Ramon Carbó and
Emili Besalú Definition and quantum chemical
applications of nested summation symbols
and logical functions: Pedagogical
artificial intelligence devices for
formulae writing, sequential programming
and automatic parallel implementation 37--72
I. Gutman and
I. Nagypál and
I. Fishtik General therodynamic identities for
sensitivity coefficients . . . . . . . . 73--82
Stanislav Jendrol' and
Peter J. Owens Longest cycles in generalized
Buckminsterfullerene graphs . . . . . . 83--90
F. P. Temme On mixed vs. exclusively-bosonic $ \left
\{ {\left [\tilde \lambda \right] \colon
p \leq 2^2 } \right \} ({\rm SU2} \times
S_n) $ irrep sets over $ \left \{ \tilde
{\mathbb {H}}_v \right \} $ carrier
subspaces, in the structure of $ ({\rm
SU2} \times S_n \otimes ({\rm SU2}
\times S_n)^+) $-derived Liouville space
of NMR spin dynamics . . . . . . . . . . 91--95
Anonymous Erratum . . . . . . . . . . . . . . . . 97--98
David P. White and
P. G. L. Leach and
Neil J. Coville Solid angles 5. Chiral molecules and the
case of face selectivity . . . . . . . . 99--114
Gordon G. Cash A fast computer algorithm for finding
the permanent of adjacency matrices . . 115--119
Myriam M. S. de Giambiagi and
Mario Giambiagi and
André Ricardo Fonseca About a certain dynamical system in
molecular configuration space . . . . . 121--132
Paul G. Mezey Rules on chiral and achiral molecular
transformations. II . . . . . . . . . . 133--139
Paul G. Mezey Macromolecular density matrices and
electron densities with adjustable
nuclear geometries . . . . . . . . . . . 141--168
Shigeru Arimoto and
Mark Spivakovsky and
Keith F. Taylor Notes on the Asymptotic Linearity
Theorems . . . . . . . . . . . . . . . . 169--177
S. V. Bespalova and
K. B. Tolpygo On the problem of joint motion of
interacting quantum and classical
systems in the process of excitation
transfer in a quantum subsystem . . . . 179--195
Francisco M. Fernández Energy of a perturbed rigid rotor . . . 197--208
Yves G. Smeyers and
Maria Villa and
Elba Ortiz The non-rigid group for wagging and
torsion modes in methvlamine . . . . . . 209--216
P. Bracken and
J. Cízek Analytic calculation of second-order
perturbatior energy for the
one-dimensional Hubbard model in the
Hückel limit . . . . . . . . . . . . . . 217--235
R. Carbó and
E. Besalú and
Ll. Amat and
X. Fradera Quantum molecular similarity measures
(QMSM) as a natural way leading towards
a theoretical foundation of quantitative
structure-properties relationships
(QSPR) . . . . . . . . . . . . . . . . . 237--246
Anton Amann Structure, dynamics and spectroscopy of
single molecules: A challenge to quantum
mechanics . . . . . . . . . . . . . . . 247--308
J. Morales and
G. Arreaga and
J. J. Peña and
V. Gaftoi and
G. Ovando Kratzer potential algebraic
representation and matrix elements
recurrence formulae . . . . . . . . . . 309--320
D. J. Klein Similarity and dissimilarity in posets 321--348
N. Aquino Asymptotic series for the quantum
quartic anharmonic oscillator . . . . . 349--357
M. L. Ellzey, Jr. Elements of irreducible tensorial
matrices generated by finite groups with
applications to ligand field
Hamiltonians . . . . . . . . . . . . . . 1--13
J. H. Merkin and
A. J. Poole and
S. K. Scott and
J. D. B. Smith and
B. W. Thompson Analysis of the bromate-ferroin clock
reaction . . . . . . . . . . . . . . . . 15--32
Lionello Pogliani and
Giuseppe Ranieri and
Luigi Coppola The geometry of thermodynamic potentials 33--41
S. M. Blinder Canonical partition function for the
hydrogen atom in curved space . . . . . 43--46
R. Carbó and
E. Besalú and
Ll. Amat and
X. Fradera On quantum molecular similarity measures
(QMSM) and indices (QMSI) . . . . . . . 47--56
P. Bracken Numerical techniques for investigating
an excited state of the anisotropic
Heisenberg model . . . . . . . . . . . . 57--74
M. R. M. Witwit The energy levels for a symmetric and
nonsymmetric double-well potential in a
two-dimensional system using the Hill
determinant approach . . . . . . . . . . 75--86
Kim K. Baldridge Parallel implementation of semiempirical
quantum methods for the Intel platforms 87--109
Thomas Wilhelm and
Reinhart Heinrich Mathematical analysis of the smallest
chemical reaction system with Hopf
bifurcation . . . . . . . . . . . . . . 111--130
Shan-Tao Lai and
P. Palting and
Ying-Nan Chiu On the closed form of Wigner rotation
matrix elements . . . . . . . . . . . . 131--145
Remi Chauvin Entropy in dissimilarity and chirality
measures . . . . . . . . . . . . . . . . 147--174
Sara M. T. de la Selva and
Eduardo Piña and
L. S. Garcia-Colin On the simple Michaelis--Menten
mechanism for chemical reactions . . . . 175--191
I. Gutman and
I. Nagypál Mathematical foundation of the Hessian
response equilibrium concept . . . . . . 193--203
Miloslav Znojil Jacobi polynomials and bound states . . 205--213
Paul G. Mezey Rules on chiral and achiral molecular
transformations. II . . . . . . . . . . 215--215
Paul Bracken The quantum group $ {\rm SU}_q(2) $,
quasitriangularity, and application to
the $q$-rotator model . . . . . . . . . 217--230
Jun-ichi Aihara and
Tsuguhiro Tamaribuchi Non-superaromatic reference for carbon
nanotube as a quasi-one-dimensional $
\pi $-bonding model for graphite . . . . 231--239
Chengzhi Liang and
Corinne Cerf and
Kurt Mislow Specification of chirality for links and
knots . . . . . . . . . . . . . . . . . 241--263
Robert Ponec and
Gleb Yuzhakov and
Jaroslav Pecka Similarity approach to chemical
reactivity. Theoretical justification of
the Hammond postulate . . . . . . . . . 265--270
J. H. Merkin and
A. J. Poole and
S. K. Scott Chemical front initiation and
propagation in the bromate-ferroin
reaction . . . . . . . . . . . . . . . . 271--287
John Avery and
Frank Antonsen Representation of cusps in a
hyperspherical basis set . . . . . . . . 289--300
Peter L. Simon and
Henrik Farkas Geometric theory of trigger waves --- A
dynamical system approach . . . . . . . 301--315
Li Ming and
Chen Wenjian The effect of Fe-doping on
superconductivity of YBa$_2$Cu$_3$O$_y$ 317--329
Hernán Cendra and
Ariel Fernández and
Walter Reartes A geometric framework for polymer
folding . . . . . . . . . . . . . . . . 331--336
Metin Demiralp and
Herschel Rabitz Upper and lower bounds on the control
field and the quality of achieved
optimally controlled quantum molecular
motion . . . . . . . . . . . . . . . . . 337--352
G. J. Bowden and
T. Heseltine Some analytical results for ABC, ABCD,
and XBCD coupled spin $ 1 / 2 $ systems.
I . . . . . . . . . . . . . . . . . . . 353--364
G. J. Bowden and
T. Heseltine and
M. J. Prandolini Some analytical results for ABC, ABCD,
and XBCD coupled spin $ 1 / 2 $ systems.
II . . . . . . . . . . . . . . . . . . . 365--374
Milan Randi\'c Molecular bonding profiles . . . . . . . 375--392
István Kolossváry Information theory and electron density 393--399
Lawrence S. Bartell On the limiting radial distribution
function for hydrogenic orbitals . . . . 401--403
Peter F. Stadler Landscapes and their correlation
functions . . . . . . . . . . . . . . . 1--45
Raimund J. Ober and
E. Sally Ward A system theoretic formulation of NMR
experiments . . . . . . . . . . . . . . 47--65
Hideyuki Narumi and
Hideaki Kita and
Haruo Hosoya Expressions for the perfect matching
numbers of cubic $ l \times m \times n $
lattices and their asymptotic values . . 67--77
Milan Randi\'c and
Daniel A. Morales and
Oswaldo Araujo Higher-order Fibonacci numbers . . . . . 79--94
Ariel Fernández and
Gustavo Appignanesi An action principle for biopolymer
folding in vitro: A new perspective on
the design of expeditiously-folded RNA
molecules . . . . . . . . . . . . . . . 95--116
D. K. Hoffman and
T. L. Marchioro II and
Mark Arnold and
Youhong Huang and
Wei Zhu and
Donald J. Kouri Variational derivation and extensions of
distributed approximating functionals 117--140
Eduardo Hollauer The permutational symmetry in matrix
multiplications . . . . . . . . . . . . 141--149
A. Molina and
J. González and
C. Serna and
F. Balibrea Application of the superposition
principle to the study of multistep
electrode processes and systems with
several components in
chronopotentiometry with programmed
current. Part I . . . . . . . . . . . . 151--167
A. Molina and
J. González and
C. Serna and
L. Camacho Application of the superposition
principle to the study of a charge
transfer reaction in cyclic
chronopotentiometry. Part II . . . . . . 169--181
A. Jyoti and
P. Chen and
A. W. Neumann Invariance of free energy against a
shift of the dividing surface of
arbitrary geometry . . . . . . . . . . . 183--192
Lionello Pogliani and
Mário N. Berberan-Santos and
José M. G. Martinho Matrix and convolution methods in
chemical kinetics . . . . . . . . . . . 193--210
Jianji Wang and
Shiming Cao and
Ying Li An algebraic solution for the numbers of
staggered conformers of alkanes . . . . 211--212
M. A. Sadiq and
J. H. Merkin Travelling waves in an open cubic
autocatalytic system . . . . . . . . . . 213--233
H. Taseli An alternative series solution to the
isotropic quartic oscillator in $N$
dimensions . . . . . . . . . . . . . . . 235--245
Ramon Carbó-Dorca and
Emili Besalú Extending molecular similarity to energy
surfaces: Boltzmann similarity measures
and indices . . . . . . . . . . . . . . 247--261
Ramon Carbó-Dorca and
Emili Besalú A procedure to obtain an accurate
approximation to a full CI wavefunction 263--271
M. R. M. Witwit Application of the Hill determinant
approach to several forms of potentials
in two- and three-dimensional quantum
systems . . . . . . . . . . . . . . . . 273--283
G. J. Bowden and
T. Heseltine and
M. J. Prandolini Some analytical results for spin $ 1 / 2
$ spin systems. III: The benzene ring 285--299
Robert Ponec and
Gleb Yuzhakov and
Jaroslav Pecka Similarity approach to chemical
reactivity. Torquoselectivity in
pericyclic reactions . . . . . . . . . . 301--310
F. P. Temme Determinable partitional modelling of
Cayleyan $ {\rm SU}(m \leq n / 2) \times
S_n \downarrow \mathcal {G}N M R $ spin
symmetries of isotopomeric
cage-clusters: Specific $ S_n \geq 12
\supset \ldots {} \supset D_3 $ group
chains, for $ S_n $-modules in high-$n$
weak-branching limit . . . . . . . . . . 311--329
Pavel Soldán Extended molecular symmetry groups . . . 331--349
Kathleen Kuhler and
Mark R. Hoffmann A nondiagonal quasidegenerate
fourth-order perturbation theory . . . . 351--364
Ilie Fishtik and
Dan Geanâ and
Ivan Gutman and
István Nagypál Joule--Thomson coefficient in systems
with multiple chemical equilibria . . . 365--384
R. Cruz and
G. Rojas and
M. Quintero and
N. López Cluster analysis from molecular
similarity matrices using a non-linear
neural network . . . . . . . . . . . . . 385--394
B. Jayaram On the acceptance ratio in Monte Carlo
computer simulations . . . . . . . . . . 395--397
M. Defranceschi and
C. Le Bris Computing a molecule: A mathematical
viewpoint . . . . . . . . . . . . . . . 1--30
Pancracio Palting and
Shan Tao Lai and
Ying Nan Chiu and
Jorge Ricardo Letelier Harmonic oscillator tensors. III:
Efficient algorithms for evaluating
matrix elements of vibrational operators 31--49
Piotr Piecuch and
Josef Paldus The convergence of energy expansions for
molecules in electrostatic fields: A
linear-response coupled-cluster study 51--70
Lemont B. Kier and
Chao-Kun Cheng A cellular automata model of the soluble
state . . . . . . . . . . . . . . . . . 71--81
Thierry Huillet and
Bernard Jeannet A combinatorial approach to branched
polymers' statistics . . . . . . . . . . 83--101
Tapon Roy Calibrated nonparametric confidence sets 103--109
Ufuk Taneri On the bifurcation analysis of a
three-dimensional non-autonomous model
of molecular systems . . . . . . . . . . 111--113
Gary G. Hoffman The rotational partition function for
linear molecules . . . . . . . . . . . . 115--129
J. P. S. Farinha and
J. M. G. Martinho and
Lionello Pogliani Non-linear least-squares and chemical
kinetics. An improved method to analyse
monomer-excimer decay data . . . . . . . 131--139
Thomas Wieland Combinatorics of combinatorial chemistry 141--157
Jing-Yao Liu and
Chia-Chung Sun and
Xu-Ri Huang and
Ze-Sheng Li On geminals and symplectic bases in
quantum chemistry . . . . . . . . . . . 159--182
M. M. Panja and
B. Talukdar Geometric phase from a combined
evolution-operator-invariant technique 183--192
J. Brunvoll and
S. J. Cyvin and
B. N. Cyvin Enumeration of tree-like octagonal
systems . . . . . . . . . . . . . . . . 193--196
Alan L. Mackay On the regular heptagon . . . . . . . . 197--209
J. M. García de la Vega and
B. Miguel and
G. Ramírez Two-center $p$-space integrals: diatomic
molecular moments . . . . . . . . . . . 211--222
Igor Najfeld and
Timothy F. Havel Embedding with a rigid substructure . . 223--260
D. J. Klein and
N. H. March and
A. K. Theophilou Form of spinless first- and second-order
density matrices in atoms and molecules,
derived from eigenfunctions of $ S^2 $
and $ S_z $ . . . . . . . . . . . . . . 261--272
J. Morales and
J. J. Peña and
G. Ovando and
V. Gaftoi Algebraic approach to closed formulation
of Kratzer potential integrals . . . . . 273--283
John Avery Many-particle Sturmians . . . . . . . . 285--304
A. B. Finlayson and
J. H. Merkin Travelling waves in an open quadratic
autocatalytic chemical system . . . . . 305--321
Robert Ponec Electron pairing and chemical bonds.
Chemical structure, valences and
structural similarities from the
analysis of the Fermi holes . . . . . . 323--333
Francis Temme Book Review: \booktitleGroup Theory and
Physics by S. Sternberg; published by
Cambridge University Press . . . . . . . 335--337
J.-J. Max and
A. F. Antippa and
C. Chapados Boundary effects in the hexagonal
packing of rod-like molecules inside a
right circular cylindrical domain. I.
The case of right circular
spherocylindrical molecules . . . . . . 339--358
T. E. Simos Eighth order methods with minimal
phase-lag for accurate computations for
the elastic scattering phase-shift
problem . . . . . . . . . . . . . . . . 359--372
F. P. Temme Some conjectures on $ S_n $-derived
nuclear permutational (or NMR) spin
encodings . . . . . . . . . . . . . . . 373--384
Marc R. Roussel Forced-convergence iterative schemes for
the approximation of invariant manifolds 385--393
Emili Besalú and
Ramon Carbó-Dorca An iterative method to solve the
algebraic eigenvalue problem . . . . . . 395--412
A. Sobaszek and
L. Adamowicz The influence of the transmission
coefficient of the boundary on the
diffusion in a solid surrounded by
vacuum . . . . . . . . . . . . . . . . . 413--434
Raimund J. Ober and
E. Sally Ward On the class of attainable
multidimensional NMR spectra . . . . . . 1--10
M. R. M. Witwit Inner product perturbation theory:
Energy levels of double-well potentials
for two-dimensional quantum systems by
expanding the potential functions around
their minima . . . . . . . . . . . . . . 11--23
David Reynolds and
Anthony J. Mulholland and
Jagannathan Gomatam Calculation of chemical and phase
equilibria via simulated annealing . . . 25--37
L. Szili and
J. Tóth On the origin of Turing instability . . 39--53
Liu Jingjiang and
Liu Fengying and
Wang Yi Modified rotation transformation method
for the calculation of repulsion
integrals . . . . . . . . . . . . . . . 55--84
Emili Besalú and
Ramon Carbó-Dorca Rayleigh--Schrödinger perturbation
theory: Practical implementation of
matrix and vector formalisms and
description of an heuristic sufficiency
convergence criterion . . . . . . . . . 85--95
Antonio de Pádua and
J. A. de Miranda-Neto and
Isaac M. Xavier, Jr. and
Fernando Moraes On the geometry and conformation of
starburst dendrimers . . . . . . . . . . 97--106
P. G. Logrado and
J. D. M. Vianna Partitioning technique procedure
revisited: Formalism and first
application to atomic problems . . . . . 107--116
M. E. Brewster and
George I. Fann and
Zhiyun Yang Wavelets for electronic structure
calculations . . . . . . . . . . . . . . 117--142
Ramon Carbó-Dorca Fuzzy sets and Boolean tagged sets . . . 143--147
Manuel Aguirre Téllez The multiplicative product $ (\delta
(x_0 - \left | x \right |) / \left | x
\right |^{(n - 2) / 2})(\delta (x_0 +
\left | x \right |) / \left | x \right
|^{(n - 2) / 2}) $ . . . . . . . . . . . 149--160
Adam Gadomski Description of the kinetics of a model
tribopolymerization process . . . . . . 161--183
Michel Petitjean About second kind continuous chirality
measures. 1. Planar sets . . . . . . . . 185--201
Boris N. Plakhutin Coupling coefficients ``symmetry
dilemma'' in the restricted open-shell
Hartree--Fock method . . . . . . . . . . 203--233
Michel Rérat and
Michel Gélize and
Daniel Liotard Topology of potential hypersurfaces of
two, three and four dipoles interacting
at long distances . . . . . . . . . . . 235--247
Britt Friis-Jensen and
David L. Cooper and
Sten Rettrup Normalization of projected spin
eigenfunctions . . . . . . . . . . . . . 249--254
Daniel A. Morales A proof of the equivalence of two
formulas for the matrix elements of the
Morse potential . . . . . . . . . . . . 255--257
Paul G. Mezey Editorial foreword . . . . . . . . . . . 1--1
R. G. Woolley Is there a quantum definition of a
molecule? . . . . . . . . . . . . . . . 3--12
Yariv Pinto and
Yair Salomon and
David Avnir Properties and classification of
enantiomerization pathways . . . . . . . 13--29
Erica Flapan Topological rubber gloves . . . . . . . 31--49
Neil L. Allan and
David L. Cooper Quantum molecular similarity via
momentum-space indices . . . . . . . . . 51--60
P. Cassam-Chena\"\i A mathematical definition of molecular
structure --- open problem . . . . . . . 61--63
Paul G. Mezey Generalized chirality and symmetry
deficiency . . . . . . . . . . . . . . . 65--84
Robert Ponec Electron pairing and chemical bonds.
Molecular structure from the analysis of
pair densities and related quantities 85--103
Thorstein Thorsteinsson and
David L. Cooper Nonorthogonal weights of modern VB
wavefunctions. Implementation and
applications within CASVB . . . . . . . 105--106
Jacek Karwowski Symmetric-group-based methods in quantum
chemistry . . . . . . . . . . . . . . . 127--149
E. C. Kirby and
Tomaz Pisanski Aspects of topology, genus and isomerism
in closed $3$-valent networks . . . . . 151--167
Haruo Hosoya Pascal's triangle, non-adjacent numbers,
and $D$-dimensional atomic orbitals . . 169--178
D. J. Klein and
H.-Y. Zhu Distances and volumina for graphs . . . 179--195
R. B. King Some aspects of the symmetry and
topology of possible carbon allotrope
structures . . . . . . . . . . . . . . . 197--227
Juan J. Perez and
Marta Filizola and
Maria Cariten\`\i-Farina A general procedure for building the
transmembrane domains of G-protein
coupled receptors . . . . . . . . . . . 229--238
D. Vives and
J. Armero and
A. Martí and
L. Ramírez-Piscina and
J. Casademunt and
J. M. Sancho and
F. Sagués Propagating fronts in reaction-diffusion
systems . . . . . . . . . . . . . . . . 239--260
David B. Redmond and
Charles M. Quinn and
Patrick W. Fowler A symmetrized Hückel analysis of carbon
cages of $ I_h $ point group symmetry 263--276
A. Molina and
J. González and
M. López-Tenés Application of the superposition
principle to the study of CEC, CE, EC
and catalytic mechanisms in cyclic
chronopotentiometry. Part III . . . . . 277--296
Tejwant Singh and
Rajinder Pal Singh and
Jatinder Dutt Mass transfer to tubular electrodes.
Part 2: CE process . . . . . . . . . . . 297--308
Eric Canc\`es and
Benedetta Mennucci New applications of integral equations
methods for solvation continuum models:
ionic solutions and liquid crystals . . 309--326
David Robert and
Ramon Carbó-Dorca On the extension of quantum similarity
to atomic nuclei: Nuclear quantum
similarity . . . . . . . . . . . . . . . 327--351
Ramon Carbó-Dorca Tagged sets, convex sets and quantum
similarity measures . . . . . . . . . . 353--364
Ramon Carbó-Dorca On the statistical interpretation of
density functions: Atomic shell
approximation, convex sets, discrete
quantum chemical molecular
representations, diagonal vector spaces
and related problems . . . . . . . . . . 365--375
David C. Whitley Van der Waals surface graphs and
molecular shape . . . . . . . . . . . . 377--397
Mario Piris Analytic gradients in the improved BCS
method . . . . . . . . . . . . . . . . . 399--404
C. Sarasola and
J. M. Elorza and
J. M. Ugalde Closed-form analytical solutions for the
calculation of the moments of the
molecular electron density . . . . . . . 405--414
Tibor Tarnai Note on packings in Grassmannian space $
G(3, 1) $ . . . . . . . . . . . . . . . 415--419
Ching-Wan Lam A mathematical relationship between the
number of isomers of alkenes and
alkynes: a result established from the
enumeration of isomers of alkenes from
alkyl biradicals . . . . . . . . . . . . 421--428
Patrick Le Guennec On the concept of chirality . . . . . . 429--439
Gyula Farkas Local controllability of reactions . . . 1--14
Gyula Farkas On local observability of chemical
systems . . . . . . . . . . . . . . . . 15--22
T. E. Simos Some embedded modified Runge--Kutta
methods for the numerical solution of
some specific Schrödinger equations . . . 23--37
H. Hornburger and
Geerd H. F. Diercksen Derivation of closed analytical
expressions for Rosen--Morse
Franck--Condon factors . . . . . . . . . 39--60
John Knopfmacher Asymptotic isomer enumeration in
chemistry . . . . . . . . . . . . . . . 61--69
P. Grimaldi Global methods in classical mechanics.
The Euler--Lagrange equation . . . . . . 71--78
A. F. Antippa and
J.-J. Max and
C. Chapados Boundary effects in the hexagonal
packing of rod-like molecules inside a
right circular cylindrical domain. II:
The case of inclined spherocylindrical
molecules . . . . . . . . . . . . . . . 79--108
Krystyna T. Bali\'nska and
Graham R. Brightwell and
Louis V. Quintas Graphs whose vertices are graphs with
bounded degree: Distance problems . . . 109--121
Shan-Tao Lai and
Pancracio Palting and
Ying-Nan Chiu and
Harris J. Silverstone On the summations involving Wigner
rotation matrix elements . . . . . . . . 123--132
F. P. Temme Multicolour models of natural embedding
for $ {\rm SU}(2 \geq m \geq 4) \times
{\rm S}_{10} \downarrow D_5 $ NMR spin
symmetry: Determinacy of nuclear spin
weights for $ (1, 12)$-car$^{-11}$
B-boranes . . . . . . . . . . . . . . . 133--142
F. P. Temme $n$ Body democratic recoupling and role
of Schur Fn. products on $ S_n$, a NMR
dual-group view pertinent to
coherence-transfer . . . . . . . . . . . 143--153
Visnja Simek and
Tomislav P. Zivkovi\'c Ground-state properties of benzenoid
hydrocarbons by simple bond orbital
resonance theory approach . . . . . . . 155--168
John Avery A formula for angular and hyperangular
integration . . . . . . . . . . . . . . 169--174
John Avery and
Frank Antonsen Relativistic Sturmian basis functions 175--185
Thierry Huillet Statistics of aggregates . . . . . . . . 187--221
William D. Harris On electrostatic chiral discrimination 223--231
M. Belén Ruiz A partially projected wave function for
radicals . . . . . . . . . . . . . . . . 233--248
M. R. M. Witwit Application of the inner product
technique to double-well potentials in
three-dimensional quantum systems by
expanding the potential functions around
their minima . . . . . . . . . . . . . . 249--259
A. Korobov Geometrical probabilities in
heterogeneous kinetics: 60 years of side
by side development . . . . . . . . . . 261--290
Ki Leung and
Bernie D. Shizgal and
Heli Chen The Quadrature Discretization Method
(QDM) in comparison with other numerical
methods of solution of the
Fokker--Planck equation for electron
thermalization . . . . . . . . . . . . . 291--319
Heli Chen and
Bernie D. Shizgal The Quadrature Discretization Method
(QDM) in the solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 321--343
Milan Randi\'c On structural ordering and branching of
acyclic saturated hydrocarbons . . . . . 345--358
Tomislav Dosli\'c On lower bounds of number of perfect
matchings in fullerene graphs . . . . . 359--364
Dieter Erle A boundedness theorem with application
to oscillation of autocatalytic chemical
reactions . . . . . . . . . . . . . . . 365--378
Erica Flapan and
Brian Forcum Intrinsic chirality of triple-layered
naphthalenophane and related graphs . . 379--388
Anonymous Erratum . . . . . . . . . . . . . . . . 389--389
Au Chin Tang and
Wei Cheng and
An Yong Li and
Qian Shu Li NMR spectra of icosahedral (I$_h$ and I)
fullerenes . . . . . . . . . . . . . . . 1--6
Maria Jaworska and
Piotr Lodowski Symmetry breaking in HF wave functions
of Fe(CH)$_2$ . . . . . . . . . . . . . 7--21
Ivan Baraldi and
Carla Fiori and
Davide Vanossi On the cycle index of point groups . . . 23--30
István Szalkai Handling multicomponent systems in $
\mathbb {R}^n $. I: Theoretical results 31--46
Mario Piris A generalized self-consistent-field
procedure in the improved BCS theory . . 47--54
Gyula Tasi and
Fujio Mizukami Quantum algebraic-combinatoric study of
the conformational properties of
$n$-alkanes. I . . . . . . . . . . . . . 55--64
T. E. Simos A family of P-stable
exponentially-fitted methods for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 65--84
Josep Maria Anglada and
Emili Besalú and
Josep Maria Bofill and
Jaime Rubio Another way to implement the Powell
formula for updating Hessian matrices
related to transition structures . . . . 85--92
G. P. Arrighini and
N. Durante and
C. Guidotti The method of Airy averaging and some
useful applications . . . . . . . . . . 93--103
C. M. Evans and
G. L. Findley A new transformation for the
Lotka--Volterra problem . . . . . . . . 105--110
J. H. Merkin and
H. Sevcíková Reaction fronts in an ionic
autocatalytic system with an applied
electric field . . . . . . . . . . . . . 111--132
Koh-hei Nitta A graph-theoretical approach to
statistics and dynamics of tree-like
molecules . . . . . . . . . . . . . . . 133--143
Huaien Li On minimal energy ordering of acyclic
conjugated molecules . . . . . . . . . . 145--169
M. Aguirre Tellez and
C. G. Bollini and
M. C. Rocca On the product of distributions with
coincident point singularities . . . . . 171--180
C. M. Evans and
G. L. Findley Analytic solutions to a family of
Lotka--Volterra related differential
equations . . . . . . . . . . . . . . . 181--189
Á. Vibók and
G. J. Halász Generalization of the fourth-order
Hylleraas functional for the case of a
non-Hermitian unperturbed Hamiltonian 191--195
Herschel Rabitz and
Ömer F. Alis General foundations of high-dimensional
model representations . . . . . . . . . 197--233
D. K. Hoffman and
G. W. Wei and
D. J. Kouri A variational approach to the
Dirichlet--Gabor wavelet-distributed
approximating functional . . . . . . . . 235--244
R. Baronas and
F. Ivanauskas and
J. Kulys Modelling a biosensor based on the
heterogeneous microreactor . . . . . . . 245--252
K. D. Sen and
Emili Besalú and
Ramon Carbó-Dorca A naive look on the Hohenberg--Kohn
theorem . . . . . . . . . . . . . . . . 253--257
H. Safouhi and
P. E. Hoggan Non-linear transformations for rapid and
efficient evaluation of multicenter
bielectronic integrals over $B$
functions . . . . . . . . . . . . . . . 259--280
P. R. Parthasarathy and
S. Dharmaraja Exact transient solutions of kinetics of
first-order reactions with end effects 281--294
Yair Salomon and
David Avnir Continuous symmetry measures: A note in
proof of the folding/unfolding method 295--308
J. H. Summerfield and
J. G. Loeser Dimension-dependent two-electron
Hamiltonian matrix elements . . . . . . 309--315
L. M. Gaggero-Sager Exchange and correlation in the
Thomas--Fermi approximation . . . . . . 317--320
A. Grassi and
G. M. Lombardo and
A. Raudino Discretization of unknown functions: A
new method to solve partial differential
equations with mixed boundary conditions 321--344
F. Iachello and
A. Del Sol Mesa A class of exactly solvable matrix
models . . . . . . . . . . . . . . . . . 345--363
A. Korobov Solid state reaction kinetics: Structure
of the simplest rate-time curve in terms
of random tessellations . . . . . . . . 365--382
A. Frank and
R. Lemus and
F. Pérez-Bernal Algebraic derivation of Franck--Condon
overlap integrals for diatomic molecules 383--391
J. Tóth Multistationarity is neither necessary
nor sufficient to oscillations . . . . . 393--397
P. G. Logrado and
J. D. M. Vianna Partitioning technique procedure
revisited II: Application to the Stark
and Zeeman problems in light atoms . . . 1--13
Raimund J. Ober and
Viswanath Ramakrishna and
E. Sally Ward On the role of reachability and
observability in NMR experimentation . . 15--26
S. A. Suslov and
A. J. Roberts Advection-dispersion in symmetric
field-flow fractionation channels . . . 27--46
S. J. Preece and
J. Billingham and
A. C. King Chemical clock reactions: The effect of
precursor consumption . . . . . . . . . 47--73
Victor Anisimov and
Piotr Paneth ISOEFF98. A program for studies of
isotope effects using Hessian
modifications . . . . . . . . . . . . . 75--86
László L. Stachó and
Gyula Dömötör and
Miklós I. Bán Misgivings from the theoretical
foundation of the path-following
procedures based on the Elber--Karplus
strategy . . . . . . . . . . . . . . . . 87--94
John Knopfmacher and
Richard Warlimont Asymptotic isomer enumeration in
chemistry. II . . . . . . . . . . . . . 95--99
A. Ceulemans and
R. B. King and
S. A. Bovin and
K. M. Rogers and
A. Troisi and
P. W. Fowler The heptakisoctahedral group and its
relevance to carbon allotropes with
negative curvature . . . . . . . . . . . 101--123
Robert W. Harrison A self-assembling neural network for
modeling polymers . . . . . . . . . . . 125--137
Zoltán Szakács and
Béla Noszál Protonation microequilibrium treatment
of polybasic compounds with any possible
symmetry . . . . . . . . . . . . . . . . 139--155
Miloslav Znojil Bound states in the Kratzer plus
polynomial potentials and the new form
of perturbation theory . . . . . . . . . 157--172
I. R. Peterson The distortion and tilt parameters for a
$2$D Bravais lattice of rod-like
molecules . . . . . . . . . . . . . . . 173--177
A. F. Antippa Tilting operator for phospholipidic
molecular domains at the liquid-gas
interface . . . . . . . . . . . . . . . 179--196
M. Groppi and
G. Spiga Kinetic approach to chemical reactions
and inelastic transitions in a rarefied
gas . . . . . . . . . . . . . . . . . . 197--219
Shiliang Ding and
Xizhang Yi and
Daren Guan and
Benhui Yang and
Jiazhong Sun An application of the dynamical Lie
algebraic method to energy transfer of
the collinear scattering system AB+CD 221--232
R. K. Nesbet and
R. Colle Does an exact local exchange potential
exist? . . . . . . . . . . . . . . . . . 233--242
Rados\law Szmytkowski and
Czes\law Szmytkowski Scalar wave diffraction from zero-range
scatterers . . . . . . . . . . . . . . . 243--254
Mário N. Berberan-Santos and
Lionello Pogliani Two alternative derivations of
Bridgman's theorem . . . . . . . . . . . 255--261
Alan H. Lipkus A proof of the triangle inequality for
the Tanimoto distance . . . . . . . . . 263--265
F. Temme Book reviews . . . . . . . . . . . . . . 267--269
Olivier Bokanowski New $N$-representability results with
symmetry in molecular quantum chemistry 271--296
E. H. Twizell and
A. B. Gumel and
Q. Cao A second-order scheme for the
``Brusselator'' reaction--diffusion
system . . . . . . . . . . . . . . . . . 297--316
Ljupco Pejov and
Gjorgji Ivanovski A perturbation theoretical method for
determination of the dependence of the
intramolecular X--H(D) potential on the
hydrogen bond strength . . . . . . . . . 317--326
G. Avdelas and
T. E. Simos Embedded eighth order methods for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 327--341
Manuel A. Aguirre On some multiplicative product of $k$th
derivative of Dirac's delta in $ x_0 +
|x|$ and $ x_0 - |x|$ . . . . . . . . . 1--12
J. Pecka and
R. Ponec Simple analytical method for evaluation
of statistical importance of
correlations in QSAR studies . . . . . . 13--22
Ching-Wan Lam Enumeration of isomers of
alkylcyclopropanes by means of alkyl
1,1-biradicals . . . . . . . . . . . . . 23--25
M. G. Marmorino Incompleteness of atomic and molecular
eigenfunctions . . . . . . . . . . . . . 27--30
M. G. Marmorino An exactly soluble base problem for
atomic systems . . . . . . . . . . . . . 31--34
Ramon Carbó-Dorca A discussion on an apparent MO theory
paradox . . . . . . . . . . . . . . . . 35--41
John Avery and
Cecilia Coletti Generalized Sturmians applied to atoms
in strong external fields . . . . . . . 43--51
Paul G. Mezey The T-hull approach to transformations
of discrete point sets to continua and
shape transformations between
discontinuous objects using alpha-hulls 53--60
Paul G. Mezey Shape-similarity relations based on
topological resolution . . . . . . . . . 61--69
Thomas Wilhelm Chemical systems consisting only of
elementary steps- a paradigma for
nonlinear behavior . . . . . . . . . . . 71--88
D. Siegel and
D. MacLean Global stability of complex balanced
mechanisms . . . . . . . . . . . . . . . 89--110
F. P. Temme On $ {\rm SU}(2) \times \mathcal {S}_{n
\geq 12} $ dual-group tensorial sets and
carrier spaces in the multiple invariant
physics of multiquantum NMR. I. $ k > n /
2 $ rank maximal $ \left \{ { \sum
\nolimits_v T^k(v) \to \sum
\nolimits_{\tilde \lambda '} \Lambda_{
\cdot, \tilde \lambda '} [\tilde \lambda
']} \right \} $ Liouvillian $ \overline
{\rm U} \times \mathcal {P} $ mappings 111--130
F. P. Temme On $ {\rm SU}(2) \times \mathcal {S}_{n
\geq 12} $ dual-group tensorial sets and
carrier spaces in the multiple invariant
physics of multiquantum NMR. II. $ \{
\mathcal {S}_{12} \supset \cdots \supset
[2] \mathcal {S}_2 \} $ pathways from
Yamanouchi monomial reductions as $
[A]_{12} $ democratic $ S_n $-invariant
labels . . . . . . . . . . . . . . . . . 131--154
S. Schnell and
C. Mendoza Enzyme kinetics of multiple alternative
substrates . . . . . . . . . . . . . . . 155--170
E. Sáez and
I. Szántó and
A. Monsalve Three limit cycles for a first-order
exothermic chemical reaction in a
continuous stirred-tank reactor . . . . 171--182
Rajinder Pal Singh and
Tejwant Singh and
Jatinder Dutt and
Atamjyot Mass transfer to tubular electrodes: ECE
process . . . . . . . . . . . . . . . . 183--190
Gyula Tasi and
Fujio Mizukami and
József Csontos Quantum algebraic-combinatoric study of
the conformational properties of
$n$-alkanes. II . . . . . . . . . . . . 191--199
Oswaldo Araujo and
Juan Rada Randi\'c index and lexicographic order 201--212
Shigeru Arimoto Magic Mountain and Devil's Staircase
swapping problems . . . . . . . . . . . 213--217
Hong Qian The mathematical theory of molecular
motor movement and chemomechanical
energy transduction . . . . . . . . . . 219--234
Mihaly Mezei A novel approach to the calculation of
the free energy due to molecular
flexibility . . . . . . . . . . . . . . 235--250
Gang Bao and
Xiaohong Fang and
Weihong Tan and
Tri Van Evanescent energy in square and circular
fibers . . . . . . . . . . . . . . . . . 251--265
R. Baronas and
F. Ivanauskas and
A. Survila Simulation of electrochemical behavior
of partially blocked electrodes under
linear potential sweep conditions . . . 267--278
John Avery The generalized Sturmian method and
inelastic scattering of fast electrons 279--292
Dieter Erle Nonoscillation in closed reversible
chemical systems . . . . . . . . . . . . 293--302
Michael Soss and
Godfried T. Toussaint Geometric and computational aspects of
polymer reconfiguration . . . . . . . . 303--318
Lian-zhu Zhang and
Fu-ji Zhang Extremal hexagonal chains concerning
$k$-matchings and $k$-independent sets 319--329
Yung Park Effect of transient condensation of a
supercooled gas on the size distribution
of new-phase particles . . . . . . . . . 331--342
T. E. Simos A new explicit Bessel and Neumann fitted
eighth algebraic order method for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 343--356
Ramon Carbó-Dorca Quantum QSAR and the eigensystems of
stochastic quantum similarity matrices 357--376
István Szalkai On valuation operators in stoichiometry
and in reaction syntheses . . . . . . . 377--386
Anonymous Author index . . . . . . . . . . . . . . 387--389
István Szalkai A new general algorithmic method in
reaction syntheses using linear algebra 1--34
Shukla Basu and
R. K. Roychoudhury The coherent state and anharmonic
oscillator description of nonlinear
oscillation . . . . . . . . . . . . . . 35--41
J. H. Merkin and
P. L. Simon and
Z. Noszticzius Analysis of the electrolyte diode.
Electro-diffusion and chemical reaction
within a hydrogel reactor . . . . . . . 43--58
Albert Bach and
Lluis Amat and
Emili Besalú and
Ramon Carbó-Dorca and
Robert Ponec Quantum chemistry, Sobolev spaces and
SCF . . . . . . . . . . . . . . . . . . 59--70
Carlos Guido Bollini and
Mario Giambiagi and
Myriam Segre de Giambiagi and
Aloysio Paiva de Figueiredo Graphical linking of a MO multicenter
bond index to VB structures . . . . . . 71--81
R. Bochicchio and
L. Lain and
A. Torre and
R. Ponec Topological population analysis from
higher order densities. I. Hartree--Fock
level . . . . . . . . . . . . . . . . . 83--90
Wolfgang Kliesch Potential energy surface exploration
with equilibrial paths. Part I: Theory 91--112
Wolfgang Kliesch Potential energy surface exploration
with equilibrial paths. Part II:
Application . . . . . . . . . . . . . . 113--138
Miloslav Znojil Perturbation method with triangular
propagators and anharmonicities of
intermediate strength . . . . . . . . . 139--167
Ray Hefferlin and
Jonathan Knoll On the use of Laplace's equation for
global predictions of internuclear
separation and dissociation energy . . . 169--192
Yujun Zheng and
Shiliang Ding Potential energy surface for linear
triatomic molecules: An algebraic method 193--200
Rafael Almeida and
Helena Diez y Riega and
Daniel A. Morales On the Hellmann--Feynman theorem and the
corrections to the energy in the
Rayleigh--Schrödinger perturbation theory 201--206
Á. Vibók Generalization of the Hylleraas
functional for calculating BSSE-free
intermolecular interactions: further
considerations . . . . . . . . . . . . . 207--212
Hang Tan and
Muzhen Liao and
Yan Wang and
Guoshi Wu and
K. Balasubramanian A flexible correlation group table (CGT)
method for the relativistic
configuration interaction wavefunctions 213--239
László L. Stachó and
Gyula Dömötör and
Miklós I. Bán On the reaction path concept of Olender
and Elber . . . . . . . . . . . . . . . 241--246
Benhui Yang and
Keli Han and
Shiliang Ding Application of dynamical Lie algebraic
method to atom-diatomic molecule
scattering . . . . . . . . . . . . . . . 247--266
Tomislav P. Zivkovi\'c Vibrational isotope effect by the low
rank perturbation method . . . . . . . . 267--285
Tomislav P. Zivkovi\'c Vibrational isotope effect of linear and
planar molecules: Deuterated
bromoethenes . . . . . . . . . . . . . . 287--312
Lionello Pogliani and
Mario N. Berberan-Santos Constantin Carathéodory and the axiomatic
thermodynamics . . . . . . . . . . . . . 313--324
A. B. Gumel and
W. F. Langford and
E. H. Twizell and
J. Wu Numerical solutions for a coupled
non-linear oscillator . . . . . . . . . 325--340
Elvira Romera and
Toshikatsu Koga and
Juan Carlos Angulo Upper bounds to atomic electron
densities in position and momentum
spaces . . . . . . . . . . . . . . . . . 341--351
H. S. Sidhu and
M. I. Nelson and
G. N. Mercer and
R. O. Weber Dynamical analysis of an elementary $ X
+ Y \to P $ reaction in a continuously
stirred tank reactor . . . . . . . . . . 353--375
Y. G. Smeyers and
M. Villa A study of the internal dynamics of
trimethylamine by means of the non-rigid
group theory . . . . . . . . . . . . . . 377--388
Sharene D. Bungay and
Raymond A. Poirier Optimization of transition state
structures using genetic algorithms . . 389--401
Anonymous Author index . . . . . . . . . . . . . . 403--405
Anonymous Editorial Foreword . . . . . . . . . . . 1--1
Ramon Carbó-Dorca and
Emili Besalú Extended Sobolev and Hilbert spaces and
approximate stationary solutions for
electronic systems within the non-linear
Schrödinger equation . . . . . . . . . . 3--20
Emili Besalú and
Leonel Vera On the optimal selection of principal
components in QSPR studies . . . . . . . 21--34
Yung Park Diffusion of a passive impurity through
a porous media: fractal model in an
unsaturated medium . . . . . . . . . . . 35--40
E. Besalú and
R. Carbó-Dorca and
J. Karwowski Generalized one-electron spin functions
and self-similarity measures . . . . . . 41--45
Laurence Leherte Application of multiresolution analyses
to electron density maps of small
molecules: Critical point
representations for molecular
superposition . . . . . . . . . . . . . 47--83
Troy Story Dynamics on Differential One-Forms . . . 85--96
A. Ya. Tsaune Nonrelativistic Hamiltonian in the
Principal Central Moving Axes for
$N$-particle System . . . . . . . . . . 97--125
Ömer F. Alis and
Herschel Rabitz Efficient Implementation of High
Dimensional Model Representations . . . 127--142
Padmakar V. Khadikar and
Prabhakar P. Kale and
Narian V. Deshpande and
Sneha Karmarkar and
Vijay K. Agrawal Novel PI Indices of Hexagonal Chains . . 143--150
J. P. Braga Numerical Comparison Between Tikhonov
Regularization and Singular Value
Decomposition Methods Using the L Curve
Criterion . . . . . . . . . . . . . . . 151--161
Yaoping Hou Unicyclic Graphs with Minimal Energy . . 163--168
L. L. Stachó and
Gy. Dömötör and
M. I. Bán ``Comment'' on the Reply to the Paper
``On the Elber--Karplus Reaction
Path-Following Method and Related
Procedures'' . . . . . . . . . . . . . . 169--175
J. V. Aguiar and
T. E. Simos A Family of P-stable Eighth Algebraic
Order Methods with Exponential Fitting
Facilities . . . . . . . . . . . . . . . 177--189
Emili Besalú Fast Computation of Cross-Validated
Properties in Full Linear
Leave--Many-Out Procedures . . . . . . . 191--204
Yung Park Kinetics on Diffusion-Controlled
Reactions in a Fractal Medium . . . . . 205--211
Hassan Safouhi Numerical Evaluation of Three-Center
Two-Electron Coulomb and Hybrid
Integrals Over $B$ Functions Using the
HD and $ H \overline D$ Methods and
Convergence Properties . . . . . . . . . 213--232
D. J. Klein Review of \booktitleApplied Finite Group
Actions by A. Kerber (Springer, Berlin,
1999) . . . . . . . . . . . . . . . . . 233--234
Stanislav Jendrol' and
Marián Trenkler More Icosahedral Fulleroids . . . . . . 235--243
Peter L. Simon and
Elizabeth Hild and
Henrik Farkas Relationships Between the Discriminant
Curve and Other Bifurcation Diagrams . . 245--265
Anjana Sinha and
Nivedita Nag SWKB Approach to Confined Isospectral
Potentials . . . . . . . . . . . . . . . 267--279
G. Avdelas and
A. Konguetsof and
T. E. Simos A Generator and an Optimized Generator
of High-Order Hybrid Explicit Methods
for the Numerical Solution of the
Schrödinger Equation. Part 1. Development
of the Basic Method . . . . . . . . . . 281--291
G. Avdelas and
A. Konguetsof and
T. E. Simos A Generator and an Optimized Generator
of High-Order Hybrid Explicit Methods
for the Numerical Solution of the
Schrödinger Equation. Part 2. Development
of the Generator, Optimization of the
Generator and Numerical Results . . . . 293--305
Anonymous Author Index . . . . . . . . . . . . . . 307--308
Genyuan Li and
Sheng-Wei Wang and
Carey Rosenthal and
Herschel Rabitz High Dimensional Model Representations
Generated from Low Dimensional Data
Samples. I. mp-Cut-HDMR . . . . . . . . 1--30
A. F. Antippa and
J.-J. Max and
C. Chapados Boundary Effects in the Hexagonal
Packing of Rod-Like Molecules Inside a
Right Circular Cylindrical Domain. III.
The Case of Arbitrarily Oriented
Spherocylindrical Molecules . . . . . . 31--67
Bruno Blaive and
Jean-Claude Ziegler Modeling of Substituent Effects:
Self-Parametrization, a Case of
Interdependence of the Coefficients,
Illustrated on the Linear Plus
Cross-Term Models . . . . . . . . . . . 69--81
Guowei Wei and
Haixiang Wang and
Donald J. Kouri and
Manos Papadakis and
Ioannis A. Kakadiaris and
David K. Hoffman On the Mathematical Properties of
Distributed Approximating Functionals 83--107
Mark Pinsky and
Kenny B. Lipkowitz and
David Avnir Continuous Symmetry Measures. VI. The
Relations Between Polyhedral
Point-Group/Subgroup Symmetries . . . . 109--120
T. E. Simos and
Jesus Vigo Aguiar A Modified Phase-Fitted Runge--Kutta
Method for the Numerical Solution of the
Schrödinger Equation . . . . . . . . . . 121--131
S. Handrock-Meyer and
L. V. Kalachev and
K. R. Schneider A Method to Determine the Dimension of
Long-Time Dynamics in Multi-Scale
Systems . . . . . . . . . . . . . . . . 133--160
Zheng-Wu Wang and
Xi-Zhang Yi and
Da-Ren Guan and
Gan-Zuo Li An Application of Functional Analysis
Method to the Potential of Electrical
Double Layer for Spherical Micelles . . 161--167
Alessandra Micheletti and
Martin Burger Stochastic and Deterministic Simulation
of Nonisothermal Crystallization of
Polymers . . . . . . . . . . . . . . . . 169--193
W. Okrasi\'nski and
M. I. Parra and
F. Cuadros Modeling Evaporation Using a Nonlinear
Diffusion Equation . . . . . . . . . . . 195--202
Enric Fossas and
Rosa M. Ros and
Jaume Fabregat Sliding Mode Control in a Bioreactor
Model . . . . . . . . . . . . . . . . . 203--218
K. Balasubramanian Linear Variational Diophantine
Techniques in Mass Balance of Chemical
Reactions . . . . . . . . . . . . . . . 219--225
Ramon Carbó-Dorca Inward Matrix Product Algebra and
Calculus as Tools to Construct
Space--Time Frames of Arbitrary
Dimensions . . . . . . . . . . . . . . . 227--245
Anonymous Editorial Foreword . . . . . . . . . . . 247--248
Shinsaku Fujita The Unit-Subduced-Cycle-Index Methods
and the Characteristic-Monomial Method.
Their Relationship as Group-Theoretical
Tools for Chemical Combinatorics . . . . 249--270
D. J. Klein and
O. Ivanciuc Graph Cyclicity, Excess Conductance, and
Resistance Deficit . . . . . . . . . . . 271--287
Frank G. Lether A Family of Approximations for the
Numerical Computation of the
Randles--Sevcik Function in
Electrochemistry . . . . . . . . . . . . 289--297
Paul G. Mezey The Holographic Principle for Latent
Molecular Properties . . . . . . . . . . 299--303
Paul G. Mezey A Uniqueness Theorem of Molecular
Recognition . . . . . . . . . . . . . . 305--313
Zsolt Szekeres and
Paul G. Mezey Mathematical Problems of Nuclear
Configuration Averaging . . . . . . . . 315--324
Xiaofeng Guo and
Milan Randi\'c Recursive Formulae for Enumeration of
LM--Conjugated Circuits in Structurally
Related Benzenoid Hydrocarbons . . . . . 325--342
Heping Zhang and
Fuji Zhang New Lower Bound on the Number of Perfect
Matchings in Fullerene Graphs . . . . . 343--347
Tomislav P. Zivkovi\'c Augmentation of the Generalised $n
\times n$ Eigenvalue Equation to a
Generalised $(n + 1) \times (n + 1)$
Eigenvalue Equation . . . . . . . . . . 349--373
Paul G. Mezey and
Peter Warburton and
E. Jako and
Zsolt Szekeres Dimension Concepts and Reduced
Dimensions in Toxicological QShAR
Databases as Tools for Data Quality
Assessment . . . . . . . . . . . . . . . 375--387
A. Frolov and
E. Jako and
P. G. Mezey Logical Models of Molecular Shapes and
Their Families . . . . . . . . . . . . . 389--409
A. Frolov and
E. Jako and
P. G. Mezey Metric Properties of Factor Space of
Molecular Shapes . . . . . . . . . . . . 411--428
Gordon G. Cash and
Jerry Ray Dias Computation, Properties and Resonance
Topology of Benzenoid Monoradicals and
Polyradicals and the Eigenvectors
Belonging to Their Zero Eigenvalues . . 429--444
Paul J. F. Gandy and
Jacek Klinowski Nodal Surface Approximations to the Zero
Equipotential Surfaces for Cubic
Lattices . . . . . . . . . . . . . . . . 1--16
E. Brown and
H. Rabitz Some Mathematical and Algorithmic
Challenges in the Control of Quantum
Dynamics Phenomena . . . . . . . . . . . 17--63
L. Persson and
U. Cegrell and
N. Usova and
P.-O. Westlund The Mathematical Theory of Ito
Diffusions on Hypersurfaces, with
Applications to NMR Relaxation Problems 65--89
V. N. Glushkov Spin-Unrestricted Formalism for a
Partially Restricted Hartree--Fock
Approach . . . . . . . . . . . . . . . . 91--103
Gregory S. Tschumper and
Mark R. Hoffmann Superconvergent Perturbation Theory for
an Anharmonic Oscillator . . . . . . . . 105--120
Necmettin Yildirim and
Mehmet Çiftçi and
Ö. Irfan Küfrevio\uglu Kinetic Analysis of Multi Enzyme
Systems: A Case Study of the Closed
System of Creatine Kinase, Hexokinase
and Glucose $6$-Phosphate Dehydrogenase 121--130
M. G. Marmorino Quantum-Mechanical Proof of a Redheffer
Inequality . . . . . . . . . . . . . . . 131--133
T. E. Simos and
Jesus Vigo-Aguiar Symmetric Eighth Algebraic Order Methods
with Minimal Phase-Lag for the Numerical
Solution of the Schrödinger Equation . . 135--144
P. Cassam-Chena\"\i Frequently Asked Questions on ``Some
Fundamental Problems with Zero Flux
Partitioning of Electron Densities'' . . 145--153
M. I. Nelson and
H. S. Sidhu Bifurcation Phenomena for an Oxidation
Reaction in a Continuously Stirred Tank
Reactor I. Adiabatic Operation . . . . . 155--186
Tomislav Dosli\'c On Some Structural Properties of
Fullerene Graphs . . . . . . . . . . . . 187--195
M. G. Marmorino Equivalence of Two Lower Bound Methods 197--203
M. G. Marmorino Asymptotic Behavior of the $t$ Expansion 205--210
Z. Kalogiratou and
T. E. Simos Construction of Trigonometrically and
Exponentially Fitted
Runge--Kutta--Nyström Methods for the
Numerical Solution of the Schrödinger
Equation and Related Problems --- a
Method of $8$th Algebraic Order . . . . 211--232
J. W. Barnes and
S. P. Dokov and
R. Acevedo and
A. Solomon A Note on Distance Matrices Yielding
Elementary Landscapes for the TSP . . . 233--235
Wei Guo Xu and
Qian Shu Li The Dimensionlessness of Chemical
Kinetic Equation . . . . . . . . . . . . 237--250
Gerald M. Maggiora and
James D. Petke and
Jordi Mestres A General Analysis of Field-Based
Molecular Similarity Indices . . . . . . 251--270
Shiying Wang DNA Computing of Bipartite Graphs for
Maximum Matching . . . . . . . . . . . . 271--279
F. P. Temme Quasi-Particle Dual Mappings on $
\widetilde {\mathbb {H}}_v $ Carrier
Spaces for Dynamical Structures of $
S_{2 n} $-Invariant-Based, Integer-Rank
Tensorial Sets: A Democratic-Recoupling
$ S_{2 n} $-Compatible Overview of
$v$-Auxiliary Labelling in Superboson
Algebras of Uniform Multispin NMR
Ensembles . . . . . . . . . . . . . . . 281--312
Peter L. Simon and
Serafim Kalliadasis and
John H. Merkin and
Stephen K. Scott Quenching of Flame Propagation with Heat
Loss . . . . . . . . . . . . . . . . . . 313--332
Ching-Wan Lam Enumeration of Isomers of
Alkylcyclobutadienes by Means of Alkyl
1,1,1-Triradicals . . . . . . . . . . . 333--337
Herb Kunze and
David Siegel Monotonicity Properties of Chemical
Reactions with a Single Initial
Bimolecular Step . . . . . . . . . . . . 339--344
András Büki and
Tamás Perger and
Tamás Turányi and
Ulrich Maas Repro-Modelling Based Generation of
Intrinsic Low-Dimensional Manifolds . . 345--362
G. J. Bowden Nuclear Spin-Waves, Multiple Quantum
NMR, and the Benzene Ring . . . . . . . 363--370
G. Avdelas and
E. Kefalidis and
T. E. Simos New P-Stable Eighth Algebraic Order
Exponentially-Fitted Methods for the
Numerical Integration of the Schrödinger
Equation . . . . . . . . . . . . . . . . 371--404
Wai Chee Shiu and
Peter Che Bor Lam and
Fuji Zhang and
Heping Zhang Normal Components, Kekulé Patterns, and
Clar Patterns in Plane Bipartite Graphs 405--420
Teik-Cheng Lim A Note on Mathematical Relationships
Among Bond-Torsion Force Fields . . . . 421--428
Shinsaku Fujita Enantiomeric and Diastereomeric
Relationships of Ethylene Derivatives.
Restructuring Stereochemistry by a
Group-Theoretical and Combinatorial
Approach . . . . . . . . . . . . . . . . 1--17
M. G. Marmorino Lower Bounds to Ground-State Eigenvalues 19--29
I. A. Howard and
N. H. March and
D. J. Klein Edge Confinement of a Two-Dimensional
Electron Gas and Its Relevance to the
Electron Density Near a Vacancy Defect
in Graphite . . . . . . . . . . . . . . 31--37
Tomislav P. Zivkovi\'c On the Interaction of Two
Finite-Dimensional Quantum Systems . . . 39--71
Peter L. Simon and
Serafim Kalliadasis and
John H. Merkin and
Stephen K. Scott Quenching of Flame Propagation Through
Endothermic Reaction . . . . . . . . . . 73--98
Tomislav P. Zivkovi\'c Interaction of a Single State with a
Known Infinite System Containing
One-Parameter Eigenvalue Band . . . . . 99--158
Susumu Morimoto A Periodic Table for Genetic Codes . . . 159--200
Ramon Carbó-Dorca Shell Partition and Metric Semispaces:
Minkowski Norms, Root Scalar Products,
Distances and Cosines of Arbitrary Order 201--223
R. Baronas and
F. Ivanauskas and
J. Kulys Modelling Dynamics of Amperometric
Biosensors in Batch and Flow Injection
Analysis . . . . . . . . . . . . . . . . 225--237
Paul G. Mezey Editorial Comment . . . . . . . . . . . 239--239
A. Torre and
L. Lain and
R. Bochicchio and
R. Ponec Topological Population Analysis from
Higher Order Densities II. The
Correlated Case . . . . . . . . . . . . 241--248
Teik-Cheng Lim Mathematical Relationships Between
Bond-Bending Force Fields . . . . . . . 249--256
J. Vigo-Aguiar and
T. E. Simos Family of Twelve Steps Exponential
Fitting Symmetric Multistep Methods for
the Numerical Solution of the Schrödinger
Equation . . . . . . . . . . . . . . . . 257--270
Necmettin Yildirim Quasi-Steady State Kinetics of Simple
Sequential Multienzyme Reactions with
Single Substrates . . . . . . . . . . . 271--280
J. D. Campbell and
D. A. Harrington and
P. van den Driessche and
J. Watmough Stability of Surface Mechanisms with
Three Species and Mass--Action Kinetics 281--301
M. G. Marmorino Exactly Soluble Hamiltonian with a
Squared Cotangent Potential . . . . . . 303--308
I. I. Guseinov and
B. A. Mamedov Calculation of Multicenter Nuclear
Attraction and Electron Repulsion
Integrals over Slater Orbitals by
Fourier Transform Method Using
Gegenbauer Polynomials . . . . . . . . . 309--322
H. Taseli and
Inci M. Erhan and
Ö. Ugur An Eigenfunction Expansion for the
Schrödinger Equation with Arbitrary
Non-Central Potentials . . . . . . . . . 323--338
Gregory S. Ezra Geometric Approach to Response Theory in
Non--Hamiltonian Systems . . . . . . . . 339--360
P. G. L. Leach and
T. A. Ford and
P. H. Matabal and
David P. White Computation of the Effective Volumes of
Covalently Bonded Molecules . . . . . . 361--379
Paul Caylor McKinney Schrödinger Equation Solutions for the
Central Field Power Potential Energy I.
$ V(r) = V_0 (r / a_0)^{2 \nu - 2}, \nu
\geq 1 $ . . . . . . . . . . . . . . . . 381--404
Paul Caylor McKinney Schrödinger Equation Solutions for the
Central Field Power Potential Energy II.
$ V(r) = - V_0 (r / a_0)^{2 \nu - 2}, 0
\leq \nu \leq 1 $, the Bound States . . 405--410
F. Aluffi-Pentini and
V. De Fonzo and
V. Parisi A Novel Algorithm for the Numerical
Integration of Systems of Ordinary
Differential Equations Arising in
Chemical Problems . . . . . . . . . . . 1--15
Wai Chee Shiu and
Peter Che Bor Lam and
Lian-zhu Zhang Extremal $ k^* $-Cycle Resonant
Hexagonal Chains . . . . . . . . . . . . 17--28
Teik-Cheng Lim Mathematical Connections Between
Bond-Stretching Potential Functions . . 29--37
Sergei V. Zelentsov and
Samuel Kh. Aranson and
Leonid A. Belyakov Solving the Problem of Photochemical
Kinetics in a Medium with Low Reagent
Mobilities . . . . . . . . . . . . . . . 39--54
Gordon J. Miller and
John G. Verkade Shell Structures in Molecular Orbital
Energy Diagrams for ``Small'' Fullerene
Cages: Free-Electron Versus Generator
Orbital Models . . . . . . . . . . . . . 55--79
X. H. Li and
J. J. Lin The Overall Hyper--Wiener Index . . . . 81--89
Boris Hollas An Analysis of the Autocorrelation
Descriptor for Molecules . . . . . . . . 91--101
Tomislav Dosli\'c Cyclical Edge-Connectivity of Fullerene
Graphs and $ (k, 6)$-Cages . . . . . . . 103--112
Shinsaku Fujita Stereogenicity/Astereogenicity as
Global/Local Permutation-Group Symmetry
and Relevant Concepts for Restructuring
Stereochemistry . . . . . . . . . . . . 113--143
James Avery and
John Avery The Generalized Sturmian Method for
Calculating Spectra of Atoms and Ions 145--162
N. H. March and
A. Holas Kinetic energy density of the
two-electron Hookean atom in terms of
the ground-state electron density . . . 163--170
Jianji Wang and
Ruxiong Li and
Shen Wang Enumeration of Isomers of Acyclic
Saturated Hydroxyl Ethers . . . . . . . 171--179
T. Özdogan and
S. Gümüs and
M. Kara Calculation of Two-Center Nuclear
Attraction Integrals over Integer and
Noninteger $n$-Slater Type Orbitals in
Nonlined-Up Coordinate Systems . . . . . 181--188
Xueliang Li and
Haixing Zhao and
Lusheng Wang A Complete Solution to a Conjecture on
the $ \beta $-Polynomials of Graphs . . 189--193
Adel F. Antippa Lattice Structure of Phospholipidic
Molecular Domains at the Liquid--Gas
Interface . . . . . . . . . . . . . . . 195--225
Ramon Carbó-Dorca About Some Questions Relative to the
Arbitrariness of Signs: Their Possible
Consequences in Matrix Signatures
Definition and Quantum Chemical
Applications . . . . . . . . . . . . . . 227--244
Kazimierz Darowicki and
Waldemar Felisiak and
Artur Zieli\'nski A Novel Method of Spectral Analysis of
Oscillatory Belousov--Zhabotinsky
Reaction . . . . . . . . . . . . . . . . 245--254
Shinsaku Fujita and
Sherif El-Basil Graphical Models of Characters of Groups 255--277
Teik-Cheng Lim Scaling Function Between the
Exponential-$6$ and the Generalized
Lennard-Jones Potential Functions . . . 279--285
G. Benzal and
A. Kumar and
A. M. Sastre and
A. Delshams Simulation of Non-Linear Flow Density in
Transition State from the Mathematical
Model of the Diffusion of Metal Anions
Through a Flat Sheet Supported Liquid
Membrane . . . . . . . . . . . . . . . . 1--27
Stephan Alexander Baeurle On a New Formulation of the Real-Time
Propagator . . . . . . . . . . . . . . . 29--38
T. E. Simos A Family of Trigonometrically-Fitted
Symmetric Methods for the Efficient
Solution of the Schrödinger Equation and
Related Problems . . . . . . . . . . . . 39--58
M. G. Marmorino Lower Bounds to Ground-State Eigenvalues
II . . . . . . . . . . . . . . . . . . . 59--66
Patrick Bultinck and
Ramon Carbó-Dorca Negative and Infinite Fukui Functions:
The Role of Diagonal Dominance in the
Hardness Matrix . . . . . . . . . . . . 67--74
Ramon Carbó-Dorca and
Patrick Bultinck Analysis of a General Theorem Concerning
Two Non-Commuting Hermitian Matrices:
Quantum Mechanical Implications for
Ground and Excited States . . . . . . . 75--82
Kostas Tselios and
T. E. Simos Symplectic Methods for the Numerical
Solution of the Radial Shrödinger
Equation . . . . . . . . . . . . . . . . 83--94
Chin-Yah Yeh A Mathematical Problem in Isomerism and
Radicality of Acyclic Conjugated
Polyenes . . . . . . . . . . . . . . . . 95--110
Lian-Zhu Zhang and
Feng Tian Extremal Catacondensed Benzenoids . . . 111--122
P. Ramasami A Concise Description of an Old Problem:
Application of Matrices to Obtain the
Balancing Coefficients of Chemical
Equations . . . . . . . . . . . . . . . 123--129
G. P. Arrighini and
S. Bruzzone and
C. Guidotti More on the Airy Averaging Method . . . 131--136
Valentin Vankov Iliev On Certain Organic Compounds with One
Mono-Substitution and at Least Three
Di-Substitution Homogeneous Derivatives 137--150
Teik-Cheng Lim Spring Constant Analogy for Estimating
Stiffness of a Single Polyethylene
Molecule . . . . . . . . . . . . . . . . 151--161
Kristóf Kály-Kullai A Fast Method to Simulate Travelling
Waves in Nonhomogeneous Chemical or
Biological Media . . . . . . . . . . . . 163--176
H. Taseli and
M. Bahar Erseçen The Scaled Hermite--Weber Basis Still
Highly Competitive . . . . . . . . . . . 177--187
T. G. Schmalz and
M. T. Pena and
E. T. Morgenthaler Bond Length Dependence of Cluster
Expansions of Pi-Electron Energy . . . . 189--199
Anjana Sinha Three-Dimensional Confinement: WKB
Revisited . . . . . . . . . . . . . . . 201--213
Teik-Cheng Lim Elastic Properties of a Polyethylene
Single-Molecule . . . . . . . . . . . . 215--220
Teik-Cheng Lim Exact Non-Linear Relationship Between
Exponential-$6$ and Lennard-Jones ($
12$--$6$) Potential Functions . . . . . 221--225
R. Baronas and
F. Ivanauskas and
J. Kulys and
M. Sapagovas Modelling of Amperometric Biosensors
with Rough Surface of the Enzyme
Membrane . . . . . . . . . . . . . . . . 227--242
H. Taseli Exact Analytical Solutions of the
Hamiltonian with a Squared Tangent
Potential . . . . . . . . . . . . . . . 243--251
Shigeru Arimoto Note on the Repeat Space Theory . . . . 253--257
Shigeru Arimoto New Proof of the Fukui Conjecture by the
Functional Asymptotic Linearity Theorem 259--285
Shigeru Arimoto The Functional Delta Existence Theorem
and the Reduction of a Proof of the
Fukui Conjecture to That of the Special
Functional Asymptotic Linearity Theorem 287--296
Sasan Karimi and
Marty Lewinter and
Julian Stauffer Double Bonds in Fused Hexacyclic Systems 297--301
Gustavo A. Arteca and
O. Tapia Comparison Between a Generalized
Electronic Diabatic Approach and the
Born--Oppenheimer Separation Scheme in
Inertial Frames . . . . . . . . . . . . 1--19
Shun S. Lo and
Daniel A. Morales A Closed-Form Relation for
Dimension-Dependent Two-Electron Matrix
Elements of the Interelectronic Distance 21--28
Gregory S. Ezra On the Statistical Mechanics of
Non--Hamiltonian Systems: The
Generalized Liouville Equation, Entropy,
and Time--Dependent Metrics . . . . . . 29--53
Kostas Tselios and
T. E. Simos Symplectic Methods of Fifth Order for
the Numerical Solution of the Radial
Shrödinger Equation . . . . . . . . . . . 55--63
Ömer F. Alis and
Herschel Rabitz and
M. Q. Phan and
C. Rosenthal and
M. Pence On the Inversion of Quantum Mechanical
Systems: Determining the Amount and Type
of Data for a Unique Solution . . . . . 65--78
M. G. Marmorino Upper Bound to the Expectation Value of
the Squared Hamiltonian . . . . . . . . 79--85
Fuji Zhang and
Lusheng Wang $k$-Resonance of Open-Ended Carbon
Nanotubes . . . . . . . . . . . . . . . 87--103
Emilio Martínez Torres Burnside Rings: Application to Molecules
of Icosahedral Symmetry . . . . . . . . 105--117
M. I. Nelson and
H. S. Sidhu Flammability Limits of an Oxidation
Reaction in a Batch Reactor. II. The
Rychlý Mechanism . . . . . . . . . . . . 119--129
Chelo Ferreira and
José L. López and
Pedro Miana Two Algorithms for Computing the
Randles--Sevcik Function from
Electrochemistry . . . . . . . . . . . . 131--137
Olga Bodroza-Panti\'c and
Rade Doroslovacki The Gutman Formulas for Algebraic
Structure Count . . . . . . . . . . . . 139--146
Michel Petitjean From Shape Similarity to Shape
Complementarity: Toward a Docking Theory 147--158
Gustavo A. Arteca and
O. Tapia A Three-State Model for Electronic
Transitions Represented in a Generalized
Diabatic Approach . . . . . . . . . . . 159--174
Weigen Yan and
Fuji Zhang On the Permanental Polynomials of Some
Graphs . . . . . . . . . . . . . . . . . 175--188
M. G. Marmorino and
Pritha Gupta Surpassing the Temple Lower Bound . . . 189--197
R. Baronas and
F. Ivanauskas and
J. Kulys The Effect of Diffusion Limitations on
the Response of Amperometric Biosensors
with Substrate Cyclic Conversion . . . . 199--213
Josef Paldus and
Xiangzhu Li and
Nicholas D. K. Petraco General-Model-Space State-Universal
Coupled-Cluster Method: Diagrammatic
Approach . . . . . . . . . . . . . . . . 215--251
R. Hinch and
S. Schnell Mechanism Equivalence in
Enzyme-Substrate Reactions: Distributed
Differential Delay in Enzyme Kinetics 253--264
Shinsaku Fujita Integrated Discussion on Stereogenicity
and Chirality for Restructuring
Stereochemistry . . . . . . . . . . . . 265--287
L. Delle Site A Note on the Initial Condition of the
Differential Equation Which Defines
Proper Quantum Topological Subspaces . . 289--295
Xiaoyan Wang and
Shiliang Ding An Application of the Dynamical Lie
Algebraic Method to Potential Energy
Surface of the Stable Linear Asymmetric
Tetratomic Molecules . . . . . . . . . . 297--307
Peter L. Simon and
Stephen K. Scott and
Serafim Kalliadasis and
John H. Merkin On the Structure of the Spectra for a
Class of Combustion Waves . . . . . . . 309--328
Aba Teleki and
Teodor Obert Evaluation of the 3rd Order
Perturbations for the Degenerate Cases 329--338
Timothy Bocchi and
Marty Lewinter and
Sasan Karimi On the Distribution of $ \pi $ Bonds in
Cyclofusene . . . . . . . . . . . . . . 339--344
K. Balasubramanian Multinomial Combinatorial Group
Representations of the Octahedral and
Cubic Symmetries . . . . . . . . . . . . 345--365
H. Taseli A Class of Orthogonal Polynomials
Suggested by a Trigonometric
Hamiltonian: Symmetric States . . . . . 1--12
T. E. Simos Exponentially-Fitted Multiderivative
Methods for the Numerical Solution of
the Schrödinger Equation . . . . . . . . 13--27
Jan Turulski and
Jan Niedzielski Earth's Biodiversity as Interpreted by a
Chemist . . . . . . . . . . . . . . . . 29--40
Ramon Carbó-Dorca Heisenberg's Relations in Discrete
$N$-Dimensional Parameterized Metric
Vector Spaces . . . . . . . . . . . . . 41--54
Sergio Aragon The Algebraic Structure of Physical
Quantities . . . . . . . . . . . . . . . 55--74
Ramon Carbó-Dorca Infinite-Dimensional Time Vectors as
Background Building Blocks of a
Space--Time Frame Structure . . . . . . 75--81
I. I. Guseinov Analytical Evaluation of Multicenter
Multielectron Integrals of Central and
Noncentral Interaction Potentials over
Slater Orbitals Using Overlap Integrals
and Auxiliary Functions . . . . . . . . 83--91
Claudio Amovilli and
Frederik E. Leys and
Norman H. March Electronic energy spectrum of
two-dimensional solids and a chain of C
atoms from a quantum network model . . . 93--112
I. I. Guseinov and
B. A. Mamedov Evaluation of Multicenter Electronic
Attraction, Electric Field and Electric
Field Gradient Integrals with Screened
and Nonscreened Coulomb Potentials over
Integer and Noninteger $n$ Slater
Orbitals . . . . . . . . . . . . . . . . 113--121
I. I. Guseinov Comment on ``Calculation of Two-Center
Nuclear Attraction Integrals over
Integer and Noninteger $n$-Slater-Type
Orbitals in Nonlined-Up Coordinate
Systems'' . . . . . . . . . . . . . . . 123--127
Bi Xian and
Tonghua Li and
Chen Kai and
Tongcheng Cao and
Jianrong Huang and
Yunpeng Qi A Novel Preprocessing Algorithm for
Three-Way HPLC Data . . . . . . . . . . 129--138
Teik-Cheng Lim Relationship Between Morse and
Murrell--Mottram Potentials at Long
Range . . . . . . . . . . . . . . . . . 139--145
Teik-Cheng Lim Application of Maclaurin Series in
Relating Interatomic Potential
Functions: A Review . . . . . . . . . . 147--160
Francisco M. Fernández and
Eduardo A. Castro Relationships Among Potential-Energy
Functions . . . . . . . . . . . . . . . 161--165
K. Balasubramanian Number Theory . . . . . . . . . . . . . 167--167
Nikolaos Kazantzis and
Raymond A. Wright On the Nonlinear Dynamic State
Reconstruction Problem for
Chemical/Biochemical Reaction Systems in
the Presence of Model Uncertainty . . . 169--190
Patrick Bultinck and
Ramon Carbó-Dorca A Mathematical Discussion on Density and
Shape Functions, Vector Semispaces and
Related Questions . . . . . . . . . . . 191--200
Ramon Carbó-Dorca and
Patrick Bultinck A General Procedure to Obtain Quantum
Mechanical Charge and Bond Order
Molecular Parameters . . . . . . . . . . 201--210
Shinsaku Fujita and
Sherif El-Basil Doubly-Colored Graphs as Graphical
Models for Subductions of Coset
Representations, Double Cosets, and Unit
Subduced Cycle Indices . . . . . . . . . 211--229
Ramon Carbó-Dorca and
Patrick Bultinck Quantum Mechanical Basis for Mulliken
Population Analysis . . . . . . . . . . 231--239
Ramon Carbó-Dorca Non-linear Terms & Variational Approach
in Quantum QSPR . . . . . . . . . . . . 241--260
Teik-Cheng Lim Connection Among Classical Interatomic
Potential Functions . . . . . . . . . . 261--269
Damir Vukicevi\'c and
Milan Randi\'c and
Alexandru T. Balaban Partitioning of $ \pi $-electrons in
Rings of Polycyclic Conjugated
Hydrocarbons. Part 4. Benzenoids with
More Than One Geometric Kekulé Structure
Corresponding to the Same Algebraic
Kekulé Structure . . . . . . . . . . . . 271--279
R. Baronas and
F. Ivanauskas and
R. Maslovskis and
P. Vaitkus An Analysis of Mixtures Using
Amperometric Biosensors and Artificial
Neural Networks . . . . . . . . . . . . 281--297
F. P. Temme Erratum . . . . . . . . . . . . . . . . 299--300
B. A. Mamedov On the Evaluation of Boys Functions
Using Downward Recursion Relation . . . 301--306
Michael Hirsch and
Wolfgang Quapp Reaction Pathways and Convexity of the
Potential Energy Surface: Application of
Newton Trajectories . . . . . . . . . . 307--340
I. I. Guseinov and
B. A. Mamedov Evaluation of Incomplete Gamma Functions
Using Downward Recursion and Analytical
Relations . . . . . . . . . . . . . . . 341--346
Enric Fossas and
Rosa M. Ros and
Herbet Sira-Ramírez Passivity-Based Control of a Bioreactor
System . . . . . . . . . . . . . . . . . 347--360
E. Besalú and
J. V. de Julián-Ortiz Equivalence of the Pecka--Ponec
Correlation Probability and the
Statistical $F$ Significance for MLR
Models . . . . . . . . . . . . . . . . . 361--363
Wolfgang Quapp Newton Trajectories in the Curvilinear
Metric of Internal Coordinates . . . . . 365--379
Michael J. Bucknum and
Eduardo A. Castro Spiroconjugation in $1$-, $2$-, and
$3$-Dimensions: The Foundations of a
Spiro Quantum Chemistry . . . . . . . . 381--408
Stephan A. Baeurle and
Juergen Kroener Modeling Effective Interactions of
Micellar Aggregates of Ionic Surfactants
with the Gauss-Core Potential . . . . . 409--421
Shan-Tao Lai and
Ying-Nan Chiu and
Ricardo Letelier The primitive L-pattern of angular
momentum recoupling coefficients . . . . 1--16
Zhang Shi Min Approximate Expression for Interaction
of a Two Similar Plane Double Layer at
Moderate and Low Potential . . . . . . . 17--26
Telhat Özdogan and
Metin Orbay and
Salih Degirmenci Evaluation of two-center overlap
integrals using Slater type orbitals in
terms of Bessel type orbitals . . . . . 27--36
Qian-Nan Hu and
Yi-Zeng Liang and
Qing-Song Xu and
Kai-Tai Fang and
Xiao-Ling Peng and
Hong Yin Structural features hidden in the degree
distributions of topological graphs . . 37--56
L. V. Kalachev and
K. R. Schneider Global behavior and asymptotic reduction
of a chemical kinetics system with
continua of equilibria . . . . . . . . . 57--74
Shigeru Arimoto and
Mark Spivakovsky and
Keith F. Taylor and
Paul G. Mezey Proof of the Fukui conjecture via
resolution of singularities and related
methods. I . . . . . . . . . . . . . . . 75--91
Yu Qiao and
Xinguo Kong and
Srinivas S. Chakravarthula An analysis of aggregate response of
confined liquids in nanoenvironment . . 93--99
Mário N. Berberan-Santos and
Evgeny N. Bodunov and
Lionello Pogliani Classical and quantum study of the
motion of a particle in a gravitational
field . . . . . . . . . . . . . . . . . 101--115
Gordon G. Cash Coulson function and Hosoya index:
extension of the relationship to
polycyclic graphs and to new types of
matching polynomials . . . . . . . . . . 117--125
Jianfeng He and
Wei Hua and
Xueshen Liu and
Peizhu Ding Computation of quasiclassical
trajectories by symplectic algorithm for
the N($^4$S) + O$_2$ (X$^3
\Sigma_g$)$^-$ $ \rightarrow $ NO(X$^2
\Pi $) + O($^3$P) reaction system . . . 127--138
Metin Aktas and
Ramazan Sever Exact solution of Schrödinger equation
with deformed ring-shaped potential . . 139--148
V. V. Gubernov and
H. S. Sidhu and
G. N. Mercer The effect of ambient temperature on the
propagation of nonadiabatic combustion
waves . . . . . . . . . . . . . . . . . 149--162
D. Vukicevi\'c and
D. J. Klein Characterization of distribution of
pi-electrons amongst benzenoid rings for
Randi\'c's ``algebraic'' Kekulé
structures . . . . . . . . . . . . . . . 163--170
Shigeru Arimoto and
Mark Spivakovsky and
Keith F. Taylor and
Paul G. Mezey Proof of the Fukui conjecture via
resolution of singularities and related
methods. II$^\star$ . . . . . . . . . . 171--189
L. A. A. Nikolopoulos A numerical basis for the accurate
representation of the continuum spectrum
of atomic Hamiltonians . . . . . . . . . 191--199
T. E. Simos Preface for the special issue on the
International Conference of
Computational Methods in Sciences and
Engineering 2003 (ICCMSE 2003) . . . . . 201--201
L. A. A. Nikolopoulos A finite element approach for the
continuum spectrum of the Dirac radial
equation . . . . . . . . . . . . . . . . 203--210
Elmer G. Valderrama and
Jesus M. Ugalde Electron correlation studies by means of
local-scaling transformations and
electron-pair density functions . . . . 211--231
Ioannis Z. Emiris and
Theodoros G. Nikitopoulos Molecular conformation search by
distance matrix perturbations . . . . . 233--253
Jesús Vigo-Aguiar and
Higinio Ramos A variable-step Numerov method for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 255--262
Th. Monovasilis and
Z. Kalogiratou and
T. E. Simos Exponentially fitted symplectic methods
for the numerical integration of the
Schrödinger equation . . . . . . . . . . 263--270
Z. Kalogiratou and
Th. Monovasilis and
T. E. Simos Numerical solution of the
two-dimensional time independent
Schrödinger equation with Numerov-type
methods . . . . . . . . . . . . . . . . 271--279
Z. A. Anastassi and
T. E. Simos Trigonometrically fitted Runge--Kutta
methods for the numerical solution of
the Schrödinger equation . . . . . . . . 281--293
G. Psihoyios and
T. E. Simos Sixth algebraic order trigonometrically
fitted predictor-corrector methods for
the numerical solution of the radial
Schrödinger equation . . . . . . . . . . 295--316
D. P. Sakas and
T. E. Simos A family of multiderivative methods for
the numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 317--332
Jianxiu Hao The adjoints of DNA graphs . . . . . . . 333--346
Alexandre Carlos Camacho Rodrigues Influence of the composition on the
electronegativity and on the oxygen
charge distribution in a binary
hydrotalcite-like by modified Sanderson
method . . . . . . . . . . . . . . . . . 347--351
I. I. Guseinov and
B. A. Mamedov Calculation of multicenter electronic
attraction, electric field and electric
field gradient integrals of Coulomb
potential over integer and noninteger
$n$ Slater orbitals . . . . . . . . . . 353--364
Feliksas Ivanauskas and
Aivaras Kareiva and
Bogdanas Lapcun On the modelling of solid state
reactions.Synthesis of YAG . . . . . . . 365--376
H. Taseli A class of orthogonal polynomials
suggested by a trigonometric
Hamiltonian: Antisymmetric states . . . 377--388
Gustavo A. Arteca and
O. Tapia A quantum theory of chemical processes
and reaction rates based on diabatic
electronic functions coupled in an
external field . . . . . . . . . . . . . 389--408
Joel Z. Bandstra and
Paul G. Tratnyek Central limit theorem for chemical
kinetics in complex systems . . . . . . 409--422
Jianbin Zhang and
Bo Zhou On bicyclic graphs with minimal energies 423--431
Eduardo A. Castro and
Francisco M. Fernández and
Pablo R. Duchowicz QSPR modeling of the enthalpy of
formation based on Partial Order Ranking 433--441
Alexandru T. Balaban and
Milan Randi\'c Partitioning of $ \pi $-electrons in
rings of polycyclic conjugated
hydrocarbons: Part 6. Comparison with
other methods for estimating the local
aromaticity of rings in polycyclic
benzenoids . . . . . . . . . . . . . . . 443--453
Gerald M. Maggiora and
Veerabahu Shanmugasundaram An information-theoretic
characterization of partitioned property
spaces . . . . . . . . . . . . . . . . . 1--20
I. I. Guseinov and
B. A. Mamedov Fast evaluation of molecular auxiliary
functions $ A_\alpha $ and $ B_n $ by
analytical relations . . . . . . . . . . 21--26
Michael J. Bucknum and
Eduardo A. Castro Towards a microscopic theory of the
modulus of elasticity in crystalline
covalent materials and a survey of
potential superhard materials . . . . . 27--42
Roman F. Nalewajski Entropy/information bond indices of
molecular fragments . . . . . . . . . . 43--66
R. Varón and
M. García-Moreno and
M. Ll. Amo and
E. Valero and
F. García-Sevilla and
F. García-Molina Time behaviour of the modifier involved
in the general mechanism of Botts and
Morales assuming rapid equilibrium in
the modifier bindings . . . . . . . . . 67--88
Ramon Carbó-Dorca Deduction of Heisenberg relations and
Schrödinger equation through the
structure of $N$-dimensional
parameterized metric vector spaces . . . 89--101
Sasan Karimi and
Marty Lewinter Interpolation of shared $ \pi $-bonds in
cyclofusene . . . . . . . . . . . . . . 103--106
Yan Huang and
Xiao-Song Yang Chaoticity of some chemical attractors:
a computer assisted proof . . . . . . . 107--117
Lemin Zhu and
Xuncheng Huang Relative positions of limit cycles in
the continuous culture vessel with
variable yield . . . . . . . . . . . . . 119--128
Zhang Shimin The graphical representation of
equilibrium for the isothermal and
isobaric reactions of ideal gases . . . 129--140
Zhang Shimin The stability condition of phase
equilibrium for various concentration
variables . . . . . . . . . . . . . . . 141--163
Mário N. Berberan-Santos Analytical inversion of the Laplace
transform without contour integration:
application to luminescence decay laws
and other relaxation functions . . . . . 165--173
Shinsaku Fujita Combinatorial enumeration of ethane
derivatives as three-dimensional
chemical structures, not as graphs. A
systematic approach for enumerating and
characterizing stereoisomers of tartaric
acids and related compounds . . . . . . 175--194
Teik-Cheng Lim Correlation among parameters of the
extended-Rydberg potential energy
function . . . . . . . . . . . . . . . . 195--201
Peter L. Simon and
Stephen K. Scott and
Serafim Kalliadasis and
John H. Merkin The effect of a radical scavenger on the
propagation of flames in an
exothermic-endothermic system . . . . . 203--231
Jianguo Qian and
Fuji Zhang On the number of Kekulé structures in
capped zigzag nanotubes . . . . . . . . 233--246
Edgar Eduardo Daza and
Andrés Bernal Energy bounds for isoelectronic
molecular sets and the implicated order 247--263
Mário N. Berberan-Santos Relation between the inverse Laplace
transforms of $ I(t^\beta) $ and $ I(t)
$: Application to the Mittag-Leffler and
asymptotic inverse power law relaxation
functions . . . . . . . . . . . . . . . 265--270
A. Abad and
S. C. Cardona and
J. I. Torregrosa and
F. López and
J. Navarro-Laboulais Flow analysis deconvolution for kinetic
information reconstruction . . . . . . . 271--292
Lusheng Wang and
Fuji Zhang and
Hao Zhao On the ordering of benzenoid chains and
cyclo-polyphenacenes with respect to
their numbers of Clar aromatic sextets 293--309
I. I. Guseinov and
B. A. Mamedov Use of analytical relations in
evaluation of exponential integral
functions . . . . . . . . . . . . . . . 311--314
Heping Zhang and
Jinghua He A comparison between $1$-factor count
and resonant pattern count in plane
non-bipartite graphs . . . . . . . . . . 315--324
Rasesh R. Kotdawala and
Nikolaos Kazantzis and
Robert W. Thompson An application of mean-field
perturbation theory for the adsorption
of polar molecules in nanoslit-pores . . 325--344
Huiqing Liu and
Mei Lu and
Feng Tian On the Randi\'c index . . . . . . . . . 345--354
F. Ivanauskas and
I. Kaunietis and
V. Laurinavicius and
J. Razumiene and
R. Simkus Computer simulation of the steady state
currents at enzyme doped carbon paste
electrodes . . . . . . . . . . . . . . . 355--366
H. Taseli and
H. Alici The scaled Hermite--Weber basis in the
spectral and pseudospectral pictures . . 367--378
Boris Hollas Asymptotically independent topological
indices on random trees . . . . . . . . 379--387
Daniel A. Morales The total $ \pi $-electron energy as a
problem of moments: application of the
Backus--Gilbert method . . . . . . . . . 389--397
Xuncheng Huang and
Lemin Zhu A three-dimensional chemostat with
quadratic yields . . . . . . . . . . . . 399--412
Sasan Karimi and
Marty Lewinter Errata . . . . . . . . . . . . . . . . . 413--413
M. G. Marmorino Improvement of Weyl's Inequality . . . . 415--424
R. Bruce King and
Mircea V. Diudea From the Cube to the Dyck and Klein
Tessellations: Implications for the
Structures of Zeolite-like Carbon and
Boron Nitride Allotropes . . . . . . . . 425--435
R. Varón and
M. García-Moreno and
F. García-Molina and
M. E. Fuentes and
E. Arribas and
J. M. Yago and
M. Ll. Amo-Saus and
E. Valero Two New Regulatory Properties Arising
from the Transient Phase Kinetics of
Monocyclic Enzyme Cascades . . . . . . . 437--450
Wai Chee Shiu and
Peter Che Bor Lam and
Heping Zhang $k$-resonance in Toroidal Polyhexes* . . 451--466
Nguyen Huynh and
Nikolaos Kazantzis Parametric Optimization of Digitally
Controlled Nonlinear Reactor Dynamics
using Zubov-like Functional Equations 467--487
I. I. Guseinov Evaluation of Two- and Three-center
Overlap Integrals Over Complete
Orthonormal Sets of $ \Psi^\alpha $-ETOs
using their Addition Theorems . . . . . 489--493
Teik-Cheng Lim Polynomial Forms of Typical Interatomic
Potential Functions . . . . . . . . . . 495--501
Khaled Salem and
Ivan Gutman The Unfixed Subgraph of a Catacondensed
Hexagonal System Obtained by Fixing an
Alternating Set . . . . . . . . . . . . 503--510
I. I. Guseinov and
B. A. Mamedov Use of Recursion and Analytical
Relations in Evaluation of
Hypergeometric Functions Arising in
Multicenter Integrals with Noninteger
$n$ Slater Type Orbitals . . . . . . . . 511--517
Myriam Segre de Giambiagi and
Marçal Oliveira de Neto and
Amarílis V. Finageiv de Neder Cooperative Effect of CH$ \cdots $O
Bonds in Models for Biological Systems 519--532
Gholamreza Faridfathi and
Ramazan Sever and
Metin Aktas Supersymmetric Solutions of
PT-/non-PT-symmetric and Non--Hermitian
Central Potentials via Hamiltonian
Hierarchy Method . . . . . . . . . . . . 533--540
A. Abad and
S. C. Cardona and
J. I. Torregrosa and
F. López and
J. Navarro-Laboulais On Transfer Function Formalism for
Chemical Reactor Monitoring by
Continuous Flow Techniques . . . . . . . 541--564
S. Fraga and
J. M. García de la Vega and
E. S. Fraga Molecular Schrödinger--Riccati
Calculations: The Potential Energy Curve
of the Hydrogen Molecule . . . . . . . . 565--573
Xuncheng Huang and
Lemin Zhu A Three Dimensional Chemostat with
Quadratic Yields . . . . . . . . . . . . 575--588
H. Heiberg-Andersen and
A. T. Skjeltorp Stability of Conjugated Carbon Nanocones 589--604
M. I. Nelson and
H. S. Sidhu Analysis of a Chemostat Model with
Variable Yield Coefficient . . . . . . . 605--615
Tomislav Dosli\'c Perfect Matchings in Bipartite Lattice
Animals: Lower Bounds and Realizability 617--627
Mário N. Berberan-Santos Properties of the Mittag-Leffler
Relaxation Function . . . . . . . . . . 629--635
Telhat Özdogan Reply to ``Comment on `Calculation of
Two-center Nuclear Attraction Integrals
over Integer and Noninteger
$N$-Slater-type Orbitals in Nonlined-up
Coordinate Systems'\,'' . . . . . . . . 637--640
Mohammad Moharerrzadeh and
Pancracio Palting and
Lue-Yung Chow Chiu Addition Theorem and Matrix Elements of
Radiative Multipole Operators . . . . . 641--656
J. H. Merkin The Effect of an Electric Field on
Reaction Fronts in Autocatalytic Systems 657--670
Ramon Carbó-Dorca Molecular Nuclear Fields: A Na\"\ive
Perspective . . . . . . . . . . . . . . 671--676
Mei Lu and
Lian-zhu Zhang and
Feng Tian On the Randi\'c Index of Acyclic
Conjugated Molecules . . . . . . . . . . 677--684
Wenyong Jiang and
Zhengxia Chen and
Yunhong Liu and
Haifeng Zou and
Junfeng Li and
Hongyan Wang and
Wenyong Jiang Computer Simulation of Surface Tension
for Complex Emulsion System . . . . . . 685--693
B. A. Mamedov and
Z. Merdan and
I. M. Askerov Evaluation of Generalized Exponential
Integrals using Multinomial Expansion
Theorems . . . . . . . . . . . . . . . . 695--700
Kazimierz Darowicki and
Waldemar Felisiak and
Artur Zieli\'nski Application of Discrete Wavelet
Transform in the Analysis of Nonlinear
Chemical System . . . . . . . . . . . . 701--711
V. V. Gubernov and
H. S. Sidhu and
G. N. Mercer Combustion waves in a model with chain
branching reaction . . . . . . . . . . . 1--14
Dávid Papp and
Béla Vizvári Effective solution of linear Diophantine
equation systems with an application in
chemistry . . . . . . . . . . . . . . . 15--31
Michael J. Bucknum and
Eduardo A. Castro On topological form in structures . . . 33--46
S. Gluzman and
V. I. Yukalov Self-similar power transforms in
extrapolation problems . . . . . . . . . 47--56
Mohammad Moharerrzadeh and
Pancracio Palting and
Lue-Yung Chow Chiu Addition theorem and matrix elements of
radiative multipole operators . . . . . 57--72
D. E. Devadoss and
V. A. Volpert Modeling isothermal free-radical frontal
polymerization with gel effect using
free volume theory, with and without
inhibition . . . . . . . . . . . . . . . 73--105
Jordi Mestres and
Gerald M. Maggiora Putting molecular similarity into
context: asymmetric indices for
field-based similarity measures . . . . 107--118
Sarah Michele Rajtmajer and
Ante Milicevi\'c and
Nenad Trinajsti\'c and
Milan Randi\'c and
Damir Vukicevi\'c On the complexity of Archimedean solids 119--132
Yue-Ying Qi and
Xue-Shen Liu and
Xiao-Yan Liu and
Pei-Zhu Ding Ionization of $1$-D model atom in an
intense laser field based on asymptotic
boundary conditions and symplectic
algorithm . . . . . . . . . . . . . . . 133--149
Tomislav P. Zivkovi\'c Interaction of an isolated state with an
infinite quantum system containing
several one-parameter eigenvalue bands:
II. time-dependent case . . . . . . . . 151--176
Teik-Cheng Lim Application of binomial coefficients in
representing central difference solution
to a class of PDE arising in chemistry 177--186
Zhang Shimin A Generalized Formula to Predict the
Direction of an Equilibrium Shift . . . 187--199
Christopher G. Jesudason An Energy Interconversion Principle
Applied in Reaction dynamics for the
determination of equilibrium standard
states . . . . . . . . . . . . . . . . . 201--230
Wen-Huan Wang and
An Chang and
Lian-Zhu Zhang and
Dong-Qiang Lu Unicyclic Hückel molecular graphs with
minimal energy . . . . . . . . . . . . . 231--241
Guang-hui Cai Moment inequalities and convergence
rates in the strong laws for $
\rho^-$-mixing random fields . . . . . . 243--251
I. I. Guseinov One-range addition theorems for combined
Coulomb and Yukawa like central and
noncentral interaction potentials and
their derivatives . . . . . . . . . . . 253--258
Ivan Gutman and
Miodrag Mateljevi\'c Note on the Coulson integral formula . . 259--266
Ramon Carbó-Dorca A Discussion on the
Einstein--Podolsky--Rosen (EPR) Effect
in a Unique Wavefunction Quantum
Mechanical Framework . . . . . . . . . . 267--279
Xuncheng Huang and
Yuanming Wang and
Lemin Zhu Competition in the bioreactor with
general quadratic yields when one
competitor produces a toxin . . . . . . 281--294
Tomislav P. Zivkovi\'c Interaction of an isolated state with an
infinite quantum system containing
several one-parameter eigenvalue bands:
I. Time-independent case . . . . . . . . 295--344
R. Baronas and
J. Kulys and
F. Ivanauskas Computational Modelling of Biosensors
with Perforated and Selective Membranes 345--362
Guillermo Restrepo and
Héber Mesa and
José L. Villaveces On the Topological Sense of Chemical
Sets . . . . . . . . . . . . . . . . . . 363--376
Yan Huang and
Xiao-Song Yang Numerical analysis on the complex
dynamics in a chemical system . . . . . 377--387
Weigen Yan and
Yeong-Nan Yeh Connections between Wiener index and
matchings . . . . . . . . . . . . . . . 389--399
Guillermo Restrepo and
Eugenio J. Llanos and
Héber Mesa Topological Space of the Chemical
Elements and its Properties . . . . . . 401--416
Dong Ruan Two-boson Realizations of the Polynomial
Angular Momentum Algebra and Some
Applications . . . . . . . . . . . . . . 417--440
Zhang Shimin Influence of Substance on the
Equilibrium Translation Rate for the
Isothermal and Isobaric Chemical
Reactions of Ideal gases . . . . . . . . 441--450
Chunli Zhang and
Xueshen Liu and
Peizhu Ding and
Yueying Qi The Enhancement of Efficiency of
High-order Harmonic in Intense Laser
Field Based on Asymptotic Boundary
Conditions and Symplectic Algorithm . . 451--463
Bo Zhou and
Feng Li On minimal energies of trees of a
prescribed diameter . . . . . . . . . . 465--473
Emili Besalú and
J. Vicente de. Julián-Ortiz and
Monica Iglesias and
Lionello Pogliani An overlooked property of plot methods 475--484
Jorge Ricardo Letelier D. and
Alejandro Toro-Labbé The Linear Combination of Vibrational
Wave Functions (LCVW) Method in a
Morse--Gaussian Double Well Molecular
Potential . . . . . . . . . . . . . . . 485--494
Ramon Carbó-Dorca and
Emili Besalú Generation of Molecular Fields, Quantum
Similarity Measures and Related
Questions . . . . . . . . . . . . . . . 495--510
Vipin Kumar and
A. K. Madan Application of Graph Theory: Prediction
of Cytosolic Phospholipase $ A_2 $
Inhibitory Activity of Propan-$2$-ones 511--521
George Michael On a Singular Sturm--Liouville Problem
in the Theory of Molecular Vibrations 523--539
Alexandre Carlos Camacho Rodrigues Extension of the modified Sanderson
method to ternary mixed oxides derived
from hydrotalcite-like compounds and its
correlation to CO$_2$ (TPD-CO$_2$)
desorption peak maxima . . . . . . . . . 541--549
Ramon Carbó-Dorca Descriptors and Probability
Distributions in MO Theory: Weighted
Mulliken Matrices and Molecular Quantum
Similarity Measures . . . . . . . . . . 551--591
Sasan Karimi and
Marty Lewinter On the Properties of Convex Multilayered
Cyclofusene . . . . . . . . . . . . . . 593--596
R. Bruce. King and
Mircea V. Diudea The Chirality of Icosahedral Fullerenes:
a Comparison of the Tripling (leapfrog),
Quadrupling (chamfering), and Septupling
(Capra) Transformations . . . . . . . . 597--604
Khaled Salem and
Hernán Abeledo Alternative Integer--Linear-Programming
Formulations of the Clar Problem in
Hexagonal Systems . . . . . . . . . . . 605--610
Michael J. Bucknum and
Eduardo A. Castro Hexagonite: A Hypothetical Organic
Zeolite . . . . . . . . . . . . . . . . 611--628
Jiawei Luo and
Bo Liao and
Renfa Li and
Wen Zhu RNA Secondary Structure $3$D Graphical
Representation Without Degeneracy . . . 629--636
O. Tapia Can chemistry be derived from quantum
mechanics? Chemical dynamics and
structure . . . . . . . . . . . . . . . 637--669
J. Vigo-Aguiar and
B. A. Wade Preface . . . . . . . . . . . . . . . . 1--2
Ramón Escobedo and
Luis L. Bonilla Numerical Methods for a Quantum
Drift-diffusion Equation in
Semiconductor Physics . . . . . . . . . 3--13
Manuel Urbano Cuadrado and
Gonzalo Cerruela García and
Irene Luque Ruiz and
Miguel Ángel Gómez-Nieto A Method for Clustering and Screening of
Long-dimensional Chemical Data Based on
Fingerprints and Similarity Measurements 15--27
L. Bayón and
J. M. Grau and
M. M. Ruiz and
P. M. Suárez Optimization of SO$_2$ and NO$_x$
Emissions in Thermal Plants . . . . . . 29--41
T. Levitina and
E. J. Brändas Filter Diagonalization with Finite
Fourier Transform Eigenfunctions . . . . 43--47
P. Alonso and
R. Cortina and
I. Díaz and
J. Ranilla Analyzing Scalability of Neville
Elimination . . . . . . . . . . . . . . 49--61
M. Ángeles Pérez García The Nosé-Hoover Thermostat in Molecular
Dynamics for Nuclear Matter . . . . . . 63--69
Jesús Vigo-Aguiar and
Higinio Ramos A New Eighth-order $A$-stable Method for
Solving Differential Systems Arising in
Chemical Reactions . . . . . . . . . . . 71--83
Dzevad Belki\'c and
Karen Belki\'c Mathematical Optimization of in vivo NMR
Chemistry Through the Fast Padé
Transform: Potential Relevance for Early
Breast Cancer Detection by Magnetic
Resonance Spectroscopy . . . . . . . . . 85--103
Victor A. Nicholson Twisted Surfaces . . . . . . . . . . . . 105--117
Victor A. Snyder Mass Variables and Chemical Potentials
in the Gibbs and De Donder Formulations
of Chemical Equilibrium . . . . . . . . 119--134
Huiqing Liu and
Xiangfeng Pan and
Jun-Ming Xu On the Randi\'c Index of Unicyclic
Conjugated Molecules . . . . . . . . . . 135--143
Lijie Wang and
Liqin Wang and
Shigeru Arimoto and
Paul G. Mezey Large-Scale Chirality Measures and
General Symmetry Deficiency Measures for
Functional Group Polyhedra of Proteins 145--153
Darko Veljan and
Damir Vukicevi\'c On Acyclic Molecular Graphs with
Prescribed Numbers of Edges that Connect
Vertices with given Degrees . . . . . . 155--178
I. I. Guseinov and
B. A. Mamedov Evaluation of the Boys Function using
Analytical Relations . . . . . . . . . . 179--183
Ming Ji and
Chun Li TB-curve, a New $2$-D Graphical
Representation of DNA Sequences . . . . 185--193
T. E. Simos Preface . . . . . . . . . . . . . . . . 195--195
Didier Begue and
Neil Gohaud and
Ross Brown and
Claude Pouchan An single program multiple data strategy
for calculation of anharmonic vibrations 197--211
Gonzalo Cerruela García and
Irene Luque Ruiz and
Miguel Ángel Gómez-Nieto Clustering of chemical databases by
means of the projection of maximum
overlapping sets similarity measurements
onto multidimensional spaces . . . . . . 213--231
Anastasios Haskopoulos and
George Maroulis Interaction dipole moment in Rg--Xe (Rg
= He, Ne, Ar, and Kr) heterodiatoms from
conventional ab initio and density
functional theory calculations . . . . . 233--241
Wei Hua and
Xueshen Liu and
Peizhu Ding Numerical solution for the
Gross--Pitaevskii equation . . . . . . . 243--255
Th. Monovasilis and
Z. Kalogiratou and
Th. Monovasilis and
T. E. Simos Trigonometrically fitted and
exponentially fitted symplectic methods
for the numerical integration of the
Schrödinger equation . . . . . . . . . . 257--267
G. Psihoyios and
T. E. Simos The numerical solution of the radial
Schrödinger equation via a
trigonometrically fitted family of
seventh algebraic order
Predictor--Corrector methods . . . . . . 269--293
Piotr Romiszowski and
Andrzej Sikorski Properties of star-branched and linear
chains in confined space: a computer
simulation study . . . . . . . . . . . . 295--303
T. E. Simos A four-step exponentially fitted method
for the numerical solution of the
Schrödinger equation . . . . . . . . . . 305--318
Ming-Hu Wu and
Wei-Dong Zou Electronic structure of the organic
half-metallic magnet:
2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl 319--325
Michael J. Bucknum and
Eduardo A. Castro On topological form in structures . . . 327--340
Michael J. Bucknum and
Eduardo A. Castro Dynamic Elasticity of Cubic Diamond . . 341--347
Juliano B. Francisco and
José Mario Martínez and
Leandro Martínez Density-based Globally Convergent
Trust-region Methods for Self-consistent
Field Electronic Structure Calculations 349--377
Chunhui Lu and
Weimin Guo and
Xiaofang Hu and
Yang Wang and
Chunsheng Yin A Novel Lu Index to QSPR Studies of
Aldehydes and Ketones . . . . . . . . . 379--388
Bijoy K. Dey and
Stuart Bothwell and
Paul W. Ayers Fast Marching Method for Calculating
Reactive Trajectories for Chemical
Reactions . . . . . . . . . . . . . . . 1--25
Georges H. Wagni\`ere On the Chirality of Torus Curves and
Knots . . . . . . . . . . . . . . . . . 27--31
Aimei Yu and
Xuezheng Lv The Merrifield--Simmons Indices and
Hosoya Indices of Trees with $k$ Pendant
Vertices . . . . . . . . . . . . . . . . 33--43
Huiqing Liu and
Mei Lu and
Feng Tian Some upper bounds for the energy of
graphs . . . . . . . . . . . . . . . . . 45--57
Sasan Karimi and
Marty Lewinter and
Sudesh Kalyanswamy On the equitability of
multiply-connected monolayered
cyclofusene . . . . . . . . . . . . . . 59--61
Hanyuan Deng and
Shubo Chen and
Jie Zhang The PI index of phenylenes . . . . . . . 63--69
Mário N. Berberan-Santos Computation of One-sided Probability
Density Functions from their Cumulants 71--77
Z. A. Anastassi and
T. E. Simos A Family of Exponentially-fitted
Runge--Kutta Methods with Exponential
Order Up to Three for the Numerical
Solution of the Schrödinger Equation . . 79--100
Frantisek Kardos Tetrahedral Fulleroids . . . . . . . . . 101--111
Shi-Xing Liu and
Ya-Qiu Lang and
Xue-Shen Liu and
Pei-Zhu Ding and
Yue-Ying Qi Classical Dynamics of H$_2^+$ in an
Intense Laser Field by Using the
Symplectic Method . . . . . . . . . . . 113--122
Heping Zhang and
Dong Ye An Upper Bound for the Clar Number of
Fullerene Graphs . . . . . . . . . . . . 123--133
Teik-Cheng Lim Application of Extended-Rydberg
Parameters for Extracting the $2$-Body
Portion of Kaxiras--Pandey Function . . 135--142
Xiufang Xu and
Guichang Wang and
Xuezhuang Zhao and
Yinming Pan and
Yunxiao Liang and
Zhenfeng Shang Fuzzy Symmetries for Linear Molecules
and their Molecular Orbitals . . . . . . 143--160
Lian-Zhu Zhang and
Mei Lu and
Feng Tian Maximum Randi\'c index on Trees with
$k$-pendant Vertices . . . . . . . . . . 161--171
Hongbo Hua and
Hanyuan Deng On Unicycle Graphs with Maximum and
Minimum Zeroth-order General Randi\'c
Index . . . . . . . . . . . . . . . . . 173--181
Tomislav Dosli\'c Fullerene Graphs with Exponentially Many
Perfect Matchings . . . . . . . . . . . 183--192
Pablo R. Duchowicz and
Michael J. Bucknum and
Eduardo A. Castro New Molecular Descriptors based upon the
Euler Equations for Chemical Graphs . . 193--208
Ramon Carbó-Dorca On Einstein--Podolsky--Rosen Paradox . . 209--215
Tomislav Dosli\'c Global Forcing Number of Benzenoid
Graphs . . . . . . . . . . . . . . . . . 217--229
Shigeru Arimoto Repeat Space Theory Applied to Carbon
Nanotubes and Related Molecular
Networks. I . . . . . . . . . . . . . . 231--269
Songjun Li and
Wuke Li and
Xiao Hao and
Pingchu Chen and
Guangfu Yang High-throughput Screening: Establishing
Mathematical and Physical Models for
Bio-target Immobilization . . . . . . . 271--282
Olga Bodroza-Panti\'c Algebraic Structure Count of Some Cyclic
Hexagonal-Square Chains on the Möbius
Strip . . . . . . . . . . . . . . . . . 283--294
Patrick De Leenheer and
David Angeli and
Eduardo D. Sontag Monotone Chemical Reaction Networks . . 295--314
M. R. Darafsheh and
Y. Farjami and
A. R. Ashrafi and
M. Hamadanian Full Non-rigid Group of Sponge and Pina 315--326
M. G. Marmorino Comment: Improvement of Weyl's
Inequality . . . . . . . . . . . . . . . 327--327
Sameer M. Ikhdair and
Ramazan Sever Bound Energy for the
Exponential--Cosine-Screened Coulomb
Potential . . . . . . . . . . . . . . . 329--341
Sameer M. Ikhdair and
Ramazan Sever Bound states of a more general
exponential screened Coulomb potential 343--353
Teodora Ivanciuc and
Douglas J. Klein and
Ovidiu Ivanciuc Posetic Cluster Expansion for
Substitution-Reaction Networks and
Application to Methylated Cyclobutanes 355--379
Teik-Cheng Lim On the Applicability of Mathematical
Constants and Sequences in
Intermolecular Potential Energy
Functions . . . . . . . . . . . . . . . 381--391
F. García-Molina and
J. L. Muñoz and
P. A. García-Ruíz and
J. N. Rodríguez-López and
F. García-Cánovas and
J. Tudela and
R. Varón A Further Step in the Kinetic
Characterisation of the Tyrosinase
Enzymatic System . . . . . . . . . . . . 393--406
H. Taseli and
H. Alici The Laguerre Pseudospectral Method for
the Reflection Symmetric Hamiltonians on
the Real Line . . . . . . . . . . . . . 407--416
A. V. Luzanov and
Dmitry Nerukh Simple One-electron Invariants of
Molecular Chirality . . . . . . . . . . 417--435
Dzevad Belki\'c and
Karen Belki\'c Decisive role of mathematical methods in
early cancer diagnostics: optimized
Padé-based magnetic resonance
spectroscopy . . . . . . . . . . . . . . 1--35
Peter E. John and
Padmakar V. Khadikar and
Jyoti Singh A Method of Computing the PI Index of
Benzenoid Hydrocarbons Using Orthogonal
Cuts . . . . . . . . . . . . . . . . . . 37--45
Bo Liao and
Renfa Li and
Wen Zhu and
Xuyu Xiang On the Similarity of DNA Primary
Sequences Based on $5$-D Representation 47--57
Arteum D. Bochevarov and
C. David Sherrill Some Simple Results Following from
Löwdin's Partitioning Technique . . . . . 59--64
Xianyue Li and
Heping Zhang Characterizations for Some Types of DNA
Graphs . . . . . . . . . . . . . . . . . 65--79
Jianxiu Hao Estimate the Distance of Genome
Rearrangements by Reversals . . . . . . 81--92
Teik-Cheng Lim Combination of pi and Golden Ratio in
Lennard-Jones-Type and Morse-Type
Potential Energy Functions . . . . . . . 93--101
Ivan Gutman and
Weigen Yan and
Yeong-Nan Yeh and
Bo-Yin Yang Generalized Wiener indices of zigzagging
pentachains . . . . . . . . . . . . . . 103--117
Hongzhuan Wang and
Hanyuan Deng Unicycle Graphs with Maximum Generalized
Topological Indices . . . . . . . . . . 119--124
Yanqiu Zeng and
Fuji Zhang Extremal Polyomino Chains on
$k$-matchings and $k$-independent Sets 125--140
Al. Ivanov The Structure of Chemical Particles . . 141--152
S. Sauerbrei and
P. J. Plath Diffusion Without Constraints . . . . . 153--175
I. I. Guseinov Combined Open Shell Hartree--Fock Theory
of Atomic-Molecular and Nuclear Systems 177--189
Feliksas Ivanauskas and
Aivaras Kareiva and
Bogdan Lapcun Diffusion and Reaction Rates of the
Yttrium Aluminium Garnet Synthesis using
Different Techniques . . . . . . . . . . 191--199
Telhat Özdogan Unified Treatment for Arbitrary-rank
Cartesian Electric and Magnetic
Multipole Moment Operators . . . . . . . 201--214
Shinsaku Fujita Sphericities of Double Cosets, Double
Coset Representations, and Fujita's
Proligand Method for Combinatorial
Enumeration of Stereoisomers . . . . . . 215--263
Xuezhuang Zhao and
Xiufang Xu and
Guichang Wang and
Yinming Pan and
Zhenfeng Shang and
Ruifang Li The Fuzzy D2h-symmetries of Ethylene
Tetra-halide Molecules and their
Molecular Orbitals . . . . . . . . . . . 265--288
Gholamreza Faridfathi and
Ramazan Sever Supersymmetric solutions of
PT-/non-PT-symmetric and non-Hermitian
screened Coulomb potential via
Hamiltonian hierarchy inspired
variational method . . . . . . . . . . . 289--296
Mei Lu and
Jinwu Gao On the Randi\'c Index of Quasi-tree
Graphs . . . . . . . . . . . . . . . . . 297--310
Wen-Huan Wang and
An Chang and
Dong-Qiang Lu Unicyclic Graphs Possessing Kekulé
Structures with Minimal Energy . . . . . 311--320
R. Baronas and
F. Ivanauskas and
J. Kulys Computational Modelling of the Behaviour
of Potentiometric Membrane Biosensors 321--336
Emin Öztekin and
Selda Özcan Overlap Integrals Between Irregular
Solid Harmonics and STOs Via the Fourier
Transform Methods . . . . . . . . . . . 337--351
Balakrishnan Viswanathan and
Christopher J. Barden and
Russell J. Boyd A Non--Born--Oppenheimer Self-consistent
Field Method . . . . . . . . . . . . . . 353--365
Michael J. Bucknum and
Eduardo A. Castro Some Comments on the Matter Wave--Light
Wave Hypothesis . . . . . . . . . . . . 367--372
Michael J. Bucknum and
Eduardo A. Castro Some Comments on the Topological
Features of Some $3$-, $4$-connected
Networks and their Relationships with
the Numbers $e$ and $ \pi $ . . . . . . 373--376
G. Indulal and
A. Vijayakumar Energies of some Non-regular Graphs . . 377--386
Cevdet Tezcan and
Ramazan Sever Exact Solutions of the Schrödinger
Equation with Position-dependent
Effective Mass via General Point
Canonical Transformation . . . . . . . . 387--395
Rados\law Szmytkowski Recurrence and Differential Relations
for Spherical Spinors . . . . . . . . . 397--413
I. I. Guseinov Expansion Formulae for Two-center
Integer and Noninteger $n$ STO Charge
Densities and their Use in Evaluation of
Multi-center Integrals . . . . . . . . . 415--422
Jianping Ou On Extremal Unicyclic Molecular Graphs
with Prescribed Girth and Minimal Hosoya
Index . . . . . . . . . . . . . . . . . 423--432
Padmakar V. Khadikar and
Jyoti Singh and
Maya Ingle Topological Estimation of Aromatic
Stabilities of Polyacenes and Helicenes:
Modeling of Resonance Energy and Benzene
Character . . . . . . . . . . . . . . . 433--446
O. Sánchez and
H. Herrero and
S. Hoyas and
A. E. Mucientes Mathematical Modeling of
Ru(VI)-catalyzed Oxidation of Alcohols
by Hexacyanoferrate(III) . . . . . . . . 447--459
Sameer M. Ikhdair and
Ramazan Sever Approximate Eigenvalue and Eigenfunction
Solutions for the Generalized Hulthén
Potential with any Angular Momentum . . 461--471
Xiaoxia Wang and
Xiaofeng Guo On the Ordering of a Class of Graphs
with Respect to their Matching Numbers 473--480
Shinsaku Fujita Group-theoretical Foundations for the
Concept of Mandalas as Diagrammatical
Expressions for Characterizing
Symmetries of Stereoisomers . . . . . . 481--534
Th. Monovasilis and
T. E. Simos New Second-order Exponentially and
Trigonometrically Fitted Symplectic
Integrators for the Numerical Solution
of the Time-independent Schrödinger
Equation . . . . . . . . . . . . . . . . 535--545
Junmeng Cai and
Liqun Ji Pattern Search Method for Determination
of DAEM Kinetic Parameters from
Nonisothermal TGA Data of Biomass . . . 547--553
Shubo Chen and
Hanyuan Deng Extremal $ (n, n + 1)$-graphs with
respect to zeroth-order general Randi\'c
index . . . . . . . . . . . . . . . . . 555--564
Zheng Yan and
Huiqing Liu and
Heguo Liu Sharp Bounds for the Second Zagreb Index
of Unicyclic Graphs . . . . . . . . . . 565--574
Damir Vukieevi\'c and
Nenad Trinajsti\'c On the Anti-forcing Number of Benzenoids 575--583
Mário N. Berberan-Santos Expressing a Probability Density
Function in Terms of another PDF: A
Generalized Gram--Charlier Expansion . . 585--594
Liwei Liu and
Tianming Wang On 3D graphical representation of RNA
secondary structures and their
applications . . . . . . . . . . . . . . 595--602
I. A. Howard and
C. Amovilli and
N. Gidopoulos and
N. H. March Exactly solvable model mimicking the
H$_2$ molecule in the limit of large
nuclear masses . . . . . . . . . . . . . 603--615
Erwin Lijnen and
Arnout Ceulemans and
Patrick W. Fowler and
Michel Deza The Undecakisicosahedral Group and a
$3$-regular Carbon Network of Genus $
26$ . . . . . . . . . . . . . . . . . . 617--644
Xuncheng Huang and
Lemin Zhu A note on competition in the bioreactor
with toxin . . . . . . . . . . . . . . . 645--659
Tamás Gál The mathematics of functional
differentiation under conservation
constraint . . . . . . . . . . . . . . . 661--676
B. A. Mamedov and
Z. Merdan and
I. M. Askerov Evaluation of generalized exponential
integrals using multinomial expansion
theorems . . . . . . . . . . . . . . . . 677--677
Haizhen Ren and
Fuji Zhang Double hexagonal chains with maximal
Hosoya index and minimal
Merrifield--Simmons index . . . . . . . 679--690
Jacques Gabarro-Arpa A Central Partition of Molecular
Conformational Space. III. Combinatorial
Determination of the Volume Spanned by a
Molecular System . . . . . . . . . . . . 691--706
H. Heiberg-Andersen and
A. T. Skjeltorp Spectra of Conic Carbon Radicals . . . . 707--727
Xueliang Li and
Jianbin Zhang and
Bo Zhou On unicyclic conjugated molecules with
minimal energies . . . . . . . . . . . . 729--740
Alemdar Hasanov and
Safak Hasanoglu Relationship between current response
and time in ion transport problem
including diffusion and convection. 1.
An analytical approach . . . . . . . . . 741--751
M. E. Fuentes and
E. Valero and
M. García-Moreno and
E. Vique and
R. Varón Kinetic analysis of the mechanism of
plasminogen activation by streptokinase 753--774
Xueliang Li and
Jianbin Zhang and
Bo Zhou The spread of unicyclic graphs with
given size of maximum matchings . . . . 775--788
R. Varón and
M. Garcia-Moreno and
J. Masiá-Pérez and
F. García-Molina and
F. García-Cánovas and
E. Arias and
E. Arribas and
F. García-Sevilla An alternative analysis of enzyme
systems based on the whole reaction
time: evaluation of the kinetic
parameters and initial enzyme
concentration . . . . . . . . . . . . . 789--813
Miros\law Kwiatkowski Employing the new computer LBET class
models with multivariant fitting to the
analysis of single and double adsorption
isotherms generated by the selected
classical equations in different
relative pressures . . . . . . . . . . . 815--835
Shulin Sun and
Lansun Chen Dynamic behaviors of Monod type
chemostat model with impulsive
perturbation on the nutrient
concentration . . . . . . . . . . . . . 837--847
Jianxiu Hao An algorithm for reversal median problem 849--857
Christopher G. Jesudason Model hysteresis dimer molecule I:
Equilibrium properties . . . . . . . . . 859--891
Christopher G. Jesudason Model hysteresis dimer molecule II:
deductions from probability profile due
to system coordinates . . . . . . . . . 893--908
Gunnar Brinkmann and
Christian Grothaus and
Ivan Gutman Fusenes and benzenoids with perfect
matchings . . . . . . . . . . . . . . . 909--924
Vipin Kumar and
A. K. Madan Application of graph theory: Models for
prediction of carbonic anhydrase
inhibitory activity of sulfonamides . . 925--940
Jie Zhang and
Hanyuan Deng and
Shubo Chen Second order Randi\'c index of
phenylenes and their corresponding
hexagonal squeezes . . . . . . . . . . . 941--947
Junmeng Cai and
Fang He and
Fusheng Yao Nonisothermal $n$th-order DAEM equation
and its parametric study --- use in the
kinetic analysis of biomass pyrolysis 949--956
Shou-Zhong Wang and
Rong Si Chen Regular generalized polyomino graphs . . 957--967
J. Navarro-Laboulais and
F. López and
J. I. Torregrosa and
S. C. Cardona and
A. Abad Transient response, model structure and
systematic errors in hybrid
respirometers: structural
identifiability analysis based on OUR
and DO measurements . . . . . . . . . . 969--990
I. I. Guseinov Unified treatment of complete
orthonormal sets of functions in
coordinate, momentum and
four-dimensional spaces and their
expansion and one-range addition
theorems . . . . . . . . . . . . . . . . 991--1001
Dorota Bieli\'nska-Waz and
Piotr Waz and
Subhash C. Basak Similarity studies using statistical and
genetical methods . . . . . . . . . . . 1003--1013
Bo Liao and
Wen Zhu and
Pengcheng Li On a four-dimensional representation of
RNA secondary structures . . . . . . . . 1015--1022
A. Abbas and
A. Bouabdellah Theoretical description of the
interactions between a mixture of vapors
and a set of chemical sensors by
variable temperature . . . . . . . . . . 1023--1030
Shahram Yousefi and
Ali Reza Ashrafi An exact expression for the Wiener index
of a TUC$_4$C$_8$(R) nanotorus . . . . . 1031--1039
Haizhen Ren and
Fuji Zhang Double hexagonal chains with minimal
total $ \pi $-electron energy . . . . . 1041--1056
Wenshui Lin and
Xiaofeng Guo On the largest eigenvalues of trees with
perfect matchings . . . . . . . . . . . 1057--1067
R. Naujikas and
A. Malinauskas and
F. Ivanauskas Modeling of electrocatalytic processes
at conducting polymer modified
electrodes . . . . . . . . . . . . . . . 1069--1084
Jo Fenstad Deciphering the hidden Pascal code of
Guggenheim's quasichemical model.
Overcoming computational limitations by
use of Pascal's triangle . . . . . . . . 1085--1100
Uduzei F. Edgal Partial nearest neighbor PDF for
multi-component material systems . . . . 1101--1134
Maya Mincheva and
David Siegel Nonnegativity and positiveness of
solutions to mass action
reaction-diffusion systems . . . . . . . 1135--1145
Al. Ivanov Energy-time uncertainty relations and
time operators . . . . . . . . . . . . . 1--11
Jie Zhang and
Hanyuan Deng Third order Randi\'c index of phenylenes 12--18
Hanyuan Deng and
Shubo Chen PI indices of pericondensed benzenoid
graphs . . . . . . . . . . . . . . . . . 19--25
Chun Li and
Jun Wang Similarity analysis of DNA sequences
based on the generalized LZ complexity
of (0,1)-sequences . . . . . . . . . . . 26--31
Lane Clark and
Ivan Gutman The exponent in the general Randi\'c
index . . . . . . . . . . . . . . . . . 32--44
Wai Chee Shiu and
Heping Zhang A complete characterization for
$k$-resonant Klein-bottle polyhexes . . 45--59
Zikai Tang and
Hanyuan Deng The (n,n)-graphs with the first three
extremal Wiener indices . . . . . . . . 60--74
Hanyuan Deng and
Shubo Chen and
Jie Zhang The Merrifield--Simmons index in $ (n, n
+ 1)$-graphs . . . . . . . . . . . . . . 75--91
Metin Aktas and
Ramazan Sever Effective mass Schrödinger equation for
exactly solvable class of
one-dimensional potentials . . . . . . . 92--100
E. H. Flach and
J. Norbury and
S. Schnell Limit cycles in the presence of
convection: a first-order analysis . . . 101--110
Patrick Bultinck and
Marcos Mandado and
Ricardo Mosquera The pseudo-$ \pi $ method examined for
the computation of multicenter
aromaticity indices . . . . . . . . . . 111--118
Hanyuan Deng The smallest Hosoya index in $ (n, n +
1)$-graphs . . . . . . . . . . . . . . . 119--133
Zhongbin Qi and
Heping Zhang A note on the cyclical edge-connectivity
of fullerene graphs . . . . . . . . . . 134--140
Shinsaku Fujita Combinatorial enumeration of
three-dimensional trees as
stereochemical models of alkanes: an
approach based on Fujita's proligand
method and dual recognition as
uninuclear and binuclear promolecules 141--201
Hongzhuan Wang and
Hongbo Hua Unicycle graphs with extremal
Merrifield--Simmons Index . . . . . . . 202--209
Fengyan Wang and
Guoping Pang and
Lansun Chen Study of a Monod--Haldene type food
chain chemostat with pulsed substrate 210--226
Zsófia Szalay and
Péter R. Surján Distorted $s$-type orbitals: the H$^+_2$
problem revisited . . . . . . . . . . . 227--236
H. Taseli On the special values of monic
polynomials of hypergeometric type . . . 237--251
V. N. Shulyk and
O. V. Klymenko and
I. B. Svir Numerical solution of stiff ODEs
describing complex homogeneous chemical
processes . . . . . . . . . . . . . . . 252--264
R. F. Nalewajski Entropic bond indices from molecular
information channels in orbital
resolution: ground-state systems . . . . 265--284
Paul W. Ayers The dependence on and continuity of the
energy and other molecular properties
with respect to the number of electrons 285--303
Teik-Cheng Lim Potential energy function based on the
narcissus constant, its square and its
cube . . . . . . . . . . . . . . . . . . 304--313
Péter Szakács and
Péter R. Surján Iterative solution of Bloch-type
equations: stability conditions and
chaotic behavior . . . . . . . . . . . . 314--327
Jianping Ou On acyclic molecular graphs with maximal
Hosoya index, energy, and short diameter 328--337
Shulin Sun and
Lansun Chen Complex dynamics of a chemostat with
variable yield and periodically
impulsive perturbation on the substrate 338--349
María F. González and
Xavier Giménez and
Javier González and
Josep Maria Bofill Effective potential, Bohm's potential
plus classical potential, analysis of
quantum transmission . . . . . . . . . . 350--364
Huimin Li and
Xiaoming Bai and
Xiao-Song Yang Stability results on a chemical system 365--374
Guang-hui Cai Estimation of partial linear
error-in-variables models for $ \rho^-
$-mixing dependence data . . . . . . . . 375--385
Ray Hefferlin Discrete vector calculus on periodic
systems of atoms and molecules . . . . . 386--394
Dzevad Belki\'c and
Karen Belki\'c Mathematical modeling of an NMR
chemistry problem in ovarian cancer
diagnostics . . . . . . . . . . . . . . 395--425
I. I. Guseinov Use of Cartesian coordinates in
evaluation of multicenter multielectron
integrals over Slater type orbitals and
their derivatives . . . . . . . . . . . 427--434
Chun-Sheng Jia and
Liang-Zhong Yi and
Yu Sun Position-dependent effective mass
Schrödinger equations for PT-symmetric
potentials . . . . . . . . . . . . . . . 435--446
Mingjing Sun and
Lansun Chen Analysis of the dynamical behavior for
enzyme-catalyzed reactions with
impulsive input . . . . . . . . . . . . 447--456
Hongwei Wang and
Dong Ye and
Heping Zhang and
Hongwei Wang The forcing number of toroidal polyhexes 457--475
Feng Li and
Bo Zhou Minimal energy of unicyclic graphs of a
given diameter . . . . . . . . . . . . . 476--484
Xuezhuang Zhao and
Guichang Wang and
Xiufang Xu and
Yinming Pan and
Ruifang Li and
Zhengfeng Shang and
Zucheng Li The fuzzy $ D_{6h} $-symmetries of
azines molecules and their molecular
orbitals . . . . . . . . . . . . . . . . 485--507
Ernesto Estrada and
Adelio R. Matamala GTI-space: the space of generalized
topological indices . . . . . . . . . . 508--517
Tomislav P. Zivkovi\'c Interaction of a finite quantum system
with an infinite quantum system that
contains a single one-parameter
eigenvalue band . . . . . . . . . . . . 518--600
Fengyan Wang and
Guoping Pang and
Jin Hui Analysis of a Monod--Haldene type food
chain chemostat with seasonally variably
pulsed input and washout . . . . . . . . 601--619
Pablo R. Duchowicz and
Eduardo A. Castro and
Francisco M. Fernández Application of a novel ranking approach
in QSPR--QSAR . . . . . . . . . . . . . 620--636
Junmeng Cai and
Ronghou Liu Dependence of the frequency factor on
the temperature: a new integral method
of nonisothermal kinetic analysis . . . 637--646
Tomislav Dosli\'c Saturation number of fullerene graphs 647--657
Shigeru Arimoto Repeat space theory applied to carbon
nanotubes and related molecular
networks. II . . . . . . . . . . . . . . 658--673
Milan Randi\'c and
Jure Zupan and
Tomaz Pisanski On representation of DNA by line
distance matrix . . . . . . . . . . . . 674--692
Jianfeng He and
Jing Li The reaction probability and the
reaction cross-section of the N($^4$ S)
+ O$_2$ (X $^3 \Sigma_g^-$) $ \to $
NO(X$^2 \Pi $) + O($^3$P) reaction . . . 693--700
Katrin Peuker and
María Belén Ruiz Analytical evaluation of three-center
nuclear-attraction integrals over
$s$-Slater orbitals for asymmetrical
conformations of the centers . . . . . . 701--712
Ji-Ming Guo Sharp upper bounds for total $ \pi
$-electron energy of alternant
hydrocarbons . . . . . . . . . . . . . . 713--718
Damir Vukicevi\'c and
Nenad Trinajsti\'c On the anti-Kekulé number and
anti-forcing number of cata-condensed
benzenoids . . . . . . . . . . . . . . . 719--726
Maolin Wang and
Hongbo Hua and
Dongdong Wang The first and second largest
Merrifield--Simmons indices of trees
with prescribed pendent vertices . . . . 727--736
Hongbo Hua and
Maolin Wang and
Hongzhuan Wang On zeroth-order general Randi\'c index
of conjugated unicyclic graphs . . . . . 737--748
Ramazan Sever and
Mahmut Bucurgat and
Cevdet Tezcan and
Özlem Yesiltas Bound state solution of the Schrödinger
equation for Mie potential . . . . . . . 749--755
Milan Randi\'c On a geometry-based approach to protein
sequence alignment . . . . . . . . . . . 756--772
Alexandru T. Balaban and
Milan Randi\'c and
Damir Vukicevi\'c Partition of $ \pi $-electrons between
faces of polyhedral carbon aggregates 773--779
Roman F. Nalewajski Chemical bonds through probability
scattering: Information channels for
intermediate-orbital stages . . . . . . 780--830
Hongbo Hua Hosoya index of unicyclic graphs with
prescribed pendent vertices . . . . . . 831--844
Ramazan Sever and
Cevdet Tezcan and
Metin Aktas and
Özlem Yesiltas Exact solution of Schrödinger equation
for Pseudoharmonic potential . . . . . . 845--851
Shoujun Xu and
Heping Zhang Generalized Hosoya polynomials of
hexagonal chains . . . . . . . . . . . . 852--863
Yi Zhang and
Jun Wang Volatilities of codons and its
application in similarity analysis of
biological sequences . . . . . . . . . . 864--873
Mary A. Cox and
Thomas S. Hughes and
Joanna A. Ellis-Monaghan and
Kathleen R. Mondanaro Hydrocarbon links in an octet truss . . 874--891
Sasan Karimi and
Marty Lewinter and
Sudesh Kalyanswamy Bilayered cyclofusene . . . . . . . . . 892--900
Guoping Pang and
Fengyan Wang and
Lansun Chen Study of Lotka--Volterra food chain
chemostat with periodically varying
dilution rate . . . . . . . . . . . . . 901--913
Junmeng Cai and
Ronghou Liu Kinetic analysis of solid-state
reactions: errors involved in the
determination of the kinetic parameters
calculated by one type of integral
methods . . . . . . . . . . . . . . . . 914--920
Özlem Yesiltas and
Ramazan Sever Exponential type complex and
non-Hermitian potentials within quantum
Hamilton--Jacobi formalism . . . . . . . 921--931
Fenglan Bai and
Dachao Li and
Tianming Wang A new mapping rule for RNA secondary
structures with its applications . . . . 932--943
Cüneyt Berkdemir and
Ayse Berkdemir and
Ramazan Sever Shape-invariance approach and
Hamiltonian hierarchy method on the
Woods--Saxon potential for $ \ell \neq 0
$ states . . . . . . . . . . . . . . . . 944--954
Yue Jiang and
Mei Lu On the connectivity index of trees . . . 955--965
M. G. Marmorino Alternatives to Bazley's special choice
for eigenvalue lower bounds . . . . . . 966--975
Christopher G. Jesudason The form of the rate constant for
elementary reactions at equilibrium from
MD: framework and proposals for
thermokinetics . . . . . . . . . . . . . 976--1023
I. I. Guseinov On the unified treatment of complete
orthonormal sets of functions in
coordinate, momentum, and four
dimensional spaces and their expansion
and one-range addition theorems . . . . 1024--1031
C. Della Volpe and
S. Siboni Principal component analysis and
multicomponent surface free energy
theories . . . . . . . . . . . . . . . . 1032--1051
Jing Guo and
Xueshen Liu and
Bing Yan and
Peizhu Ding Classical dynamics of $3$D Hydrogen
molecular ion in intense laser fields 1052--1068
Ramon Carbó-Dorca and
Patrick Bultinck Mathematical aspects of the LCAO MO
first order density function (3): A
general localization procedure . . . . . 1069--1075
Ramon Carbó-Dorca Mathematical aspects of the LCAO MO
first order density function (1): atomic
partition, metric structure and
practical applications . . . . . . . . . 1076--1101
Ramon Carbó-Dorca Mathematical aspects of the LCAO MO
first order density function (2):
Relationships between density functions 1102--1118
B. C. Sanctuary and
F. P. Temme Indistinguishability in DR $n$-fold
point-sets & their $ \mathcal
{S}_n$-invariant dual projective
mappings: limitations imposed on
Racah--Wigner algebras for Liouville
spin dynamics of $ [A]_n$ $X$
multi-invariant NMR systems . . . . . . 1119--1126
Junmeng Cai and
Ronghou Liu and
Fei Shen Improved version of Doyle integral
method for nonisothermal kinetics of
solid-state reactions . . . . . . . . . 1127--1133
Jisun Lim Stability of solutions to a reaction
diffusion system based upon chemical
reaction kinetics . . . . . . . . . . . 1134--1140
Xuezhuang Zhao and
Zhengfeng Shang and
Guichang Wang and
Xiufang Xu and
Ruifang Li and
Yinming Pan and
Zucheng Li Fuzzy space periodic symmetries for
polyynes and their cyano-compounds . . . 1141--1162
Damian Trif Matlab package for the Schrödinger
equation . . . . . . . . . . . . . . . . 1163--1176
Chun-xin Yuan and
Li-wei Liu and
Tian-ming Wang and
Chun Li On property of the invariant of
graphical representations of DNA
sequences . . . . . . . . . . . . . . . 1177--1183
Jianfeng He and
Jing Li The QCT calculation of the rate
constants for the N($^4$S) + O$_2$ (X$^3
\Sigma_g^-$) $ \to $ NO(X$^2 \Pi $) +
O($^3$P) reaction . . . . . . . . . . . 1184--1192
Junmeng Cai and
Ronghou Liu An improved version of
Junmeng--Fang--Weiming--Fusheng
approximation for the temperature
integral . . . . . . . . . . . . . . . . 1193--1198
Huiqing Liu The proof of a conjecture concerning
acyclic molecular graphs with maximal
Hosoya index and diameter $4$ . . . . . 1199--1206
Genyuan Li and
Herschel Rabitz and
Jishan Hu and
Zheng Chen and
Yiguang Ju Regularized random-sampling high
dimensional model representation
(RS-HDMR) . . . . . . . . . . . . . . . 1207--1232
Lionello Pogliani Core electrons and hydrogen atoms in
chemical graph theory . . . . . . . . . 1233--1255
Hong Zhang and
Lansun Chen Toxic action and antibiotic in the
chemostat: permanence and extinction of
a model with functional response . . . . 1256--1272
Houqin Su and
Xuncheng Huang and
Xuncheng Huang and
Xiaoning Xu Global stability of a three-dimensional
bio-reactor with inhibition responses 1273--1284
Miros\law Kwiatkowski Employing the new computer LBET class
models with multivariant fitting to the
analysis of single and double adsorption
isotherms generated by the selected
classical equations in different
relative pressures . . . . . . . . . . . 1285--1285
Georges H. Wagni\`ere On the chirality of torus curves and
knots . . . . . . . . . . . . . . . . . 1286--1286
Dorota Bieli\'nska-W\kaz and
Piotr W\kaz Correlations in spectral statistics . . 1287--1300
Izabela K. Zawadzka and
Jacek A. Soroka and
Marta J. Sawicka and
Monika G\kasiorowska An attempt to separate $ A \to B $
process spectra. SEparation by MInimum
overLApping Method (SEMILAM) . . . . . . 1301--1317
Morten Gram Pedersen and
Alberto Maria Bersani and
Enrico Bersani Quasi steady-state approximations in
complex intracellular signal
transduction networks --- a word of
caution . . . . . . . . . . . . . . . . 1318--1344
Teik-Cheng Lim Connection between the Ogilvie and the
Murrell--Sorbie potential energy
functions . . . . . . . . . . . . . . . 1345--1354
Murad Banaji and
Stephen Baigent Electron transfer networks . . . . . . . 1355--1370
Guoping Pang and
Yanlai Liang and
Fengyan Wang Analysis of Monod type food chain
chemostat with $k$-times periodically
pulsed input . . . . . . . . . . . . . . 1371--1388
Maolin Wang and
Hongbo Hua and
Dongdong Wang Minimal energy on a class of graphs . . 1389--1402
Víctor Delgado and
Rodolfo Figueroa Existence, uniqueness, and calculation
of the physically acceptable solution of
a particular case of the Sherman
equations . . . . . . . . . . . . . . . 1403--1421
Tomislav Dosli\'c On the existence of multiply connected
monolayered cyclofusenes with given
parameters . . . . . . . . . . . . . . . 1422--1428
Chunli Zhang and
Xueshen Liu and
Peizhu Ding The quantitative analysis of enhancement
of high-order harmonics in two-color
intense laser fields . . . . . . . . . . 1429--1436
Mario N. Berberan-Santos and
Evgeny N. Bodunov and
Lionello Pogliani The van der Waals equation: analytical
and approximate solutions . . . . . . . 1437--1457
Safak Hasanoglu and
Arzu Erdem Relationship between current response
and time in ion transport problem
including diffusion and convection. 2.
Numerical approach . . . . . . . . . . . 1458--1469
Fengyan Wang and
Shuwen Zhang and
Guoping Pang Analysis of a Tessiet type food chain
chemostat with $k$-times periodically
pulsed input . . . . . . . . . . . . . . 1470--1488
Duangkamon Baowan and
James M. Hill Equilibrium locations for nested carbon
nanocones . . . . . . . . . . . . . . . 1489--1504
Marco Maioli and
Károly Micskei and
Luciano Caglioti and
Claudia Zucchi and
Gyula Pályi Evolution of chirality in consecutive
asymmetric autocatalytic reaction cycles 1505--1515
F. Ivanauskas and
I. Kaunietis and
V. Laurinavicius and
J. Razumiene and
R. Simkus Apparent Michaelis constant of the
enzyme modified porous electrode . . . . 1516--1526
I. I. Guseinov and
B. A. Mamedov Accurate evaluation of overlap integrals
of Slater type orbitals with noninteger
principal quantum numbers using complete
orthonormal sets of $ \Psi^{\alpha }$-
exponential type orbitals . . . . . . . 1527--1532
Tonghua Zhang and
Moses O. Tadé and
Yu-Chu Tian and
Yanduo Zhang and
Johan Utomo Wavelet approach incorporated with
optimization for solving stiff systems 1533--1548
Irene Luque Ruiz and
Manuel Urbano-Cuadrado and
Miguel Ángel Gómez-Nieto Approximate similarity and QSAR in the
study of spirosuccinimide type aldose
reductase inhibitors . . . . . . . . . . 1549--1559
Dorota Bieli\'nska-W\kaz and
Wies\law Nowak and
Lukasz Peplowski and
Piotr W\kaz and
Subhash C. Basak and
Ramanathan Natarajan Statistical spectroscopy as a tool for
the study of molecular similarity . . . 1560--1572
Teik-Cheng Lim Improved long range relationship between
parameters of the Morse and Rydberg
potential functions . . . . . . . . . . 1573--1577
Tomislav Dosli\'c Leapfrog fullerenes have many perfect
matchings . . . . . . . . . . . . . . . 1--4
R. Bruce King The group-theoretical structure of the
atomic $g$ shell: connection with the
alternating group $ A_6 $ as $ L_2(9) $ 5--19
Vassilios Fessatidis and
Jay D. Mancini and
Samuel P. Bowen and
Mauricio Campuzano Zero point energy of the Pullen--Edmonds
Hamiltonian . . . . . . . . . . . . . . 20--27
E. Öztekin and
S. Özcan Evaluation of recurrence relationships
and numerical solutions for finite
rotation matrix elements by using
auxiliary functions . . . . . . . . . . 28--45
Xuezhuang Zhao and
Zhenfeng Shang and
Zucheng Li and
Hongwei Sun and
Lan Chen and
Guichang Wang and
Xiufang Xu and
Ruifang Li and
Yinming Pan The fuzzy symmetries for linear
tri-atomic $ {\rm B} \cdots {\rm A}
\cdots {\rm C} $ dynamic systems . . . . 46--74
Hari Pulapaka and
David R. Gibson An efficient algorithm for chemical
fingerprinting . . . . . . . . . . . . . 75--87
Josef Paldus and
Gabriela Thiamová Approximate symmetry-breaking in the
independent particle model of monocyclic
completely conjugated polyenes . . . . . 88--120
Frantisek Kardos and
Riste Skrekovski Cyclic edge-cuts in fullerene graphs . . 121--132
Alemdar Hasanov and
Safak Hasanoglu Analytical formulaes and comparative
analysis for linear models in
chronoamperometry under conditions of
diffusion and migration . . . . . . . . 133--141
Richard Sharp and
Abhra Mitra and
Herschel Rabitz Principles for determining mechanistic
pathways from observable quantum control
data . . . . . . . . . . . . . . . . . . 142--171
Xingchang Liu and
Xiaofan Yang and
Yuan Yan Tang Molecular solution to the optimal linear
arrangement problem based on DNA
computation . . . . . . . . . . . . . . 172--183
Saralees Nadarajah Models for Mandel's formula . . . . . . 184--196
I. I. Guseinov Unified treatment of complete
orthonormal sets for exponential type
vector orbitals of particles with spin 1
in coordinate, momentum and
four-dimensional spaces . . . . . . . . 197--205
Yusen Zhang and
Mingshu Tan Visualization of DNA sequences based on
$3$DD-Curves . . . . . . . . . . . . . . 206--216
Shuwen Zhang and
Dejun Tan Study of a chemostat model with
Beddington--DeAngelis functional
response and pulsed input and washout at
different times . . . . . . . . . . . . 217--227
Ramon Carbó-Dorca A quantum similarity matrix (QSM) Aufbau
procedure . . . . . . . . . . . . . . . 228--234
Bo Zhou and
Nenad Trinajsti\'c On reciprocal molecular topological
index . . . . . . . . . . . . . . . . . 235--243
Gheorghe Craciun and
Casian Pantea Identifiability of chemical reaction
networks . . . . . . . . . . . . . . . . 244--259
Amlan K. Roy and
Abraham F. Jalbout and
Emil I. Proynov Accurate calculation of the bound states
of Hellmann potential . . . . . . . . . 260--269
Heping Zhang and
Dong Ye $k$-resonant toroidal polyhexes . . . . 270--285
Ramon Carbó-Dorca Riemannian three dimensional molecular
spaces . . . . . . . . . . . . . . . . . 286--300
Huiqing Liu and
Mei Lu and
Feng Tian On the Randi\'c Index . . . . . . . . . 301--310
Paul W. Ayers Constraints for hierarchies of many
electron distribution functions . . . . 311--323
R. F. Nalewajski and
D. Blazewicz and
J. Mrozek Compliance approach to coupling between
electronic and geometric structures of
open and closed molecular systems . . . 325--364
B. A. Mamedov and
H. Koç Calculation of two-center overlap
integral in molecular coordinate system
over Slater type orbital using Löwdin $
\alpha $-radial and Guseinov
rotation-angular functions . . . . . . . 365--372
Ramon Carbó-Dorca Smooth function topological structure
descriptors based on graph-spectra . . . 373--378
E. Arribas and
H. Bisswanger and
A. Sotos-Lomas and
M. Garcia-Moreno and
F. Garcia-Canovas and
J. Donoso-Pardo and
F. Muñoz-Izquierdo and
R. Varon A method, based on statistical moments,
to evaluate the kinetic parameters
involved in unstable enzyme systems . . 379--404
Haiyan Chen and
Fuji Zhang Resistance distance local rules . . . . 405--417
Roman F. Nalewajski Entropic bond-descriptors of molecular
information systems in local resolution 419--445
T. E. Simos A family of four-step
trigonometrically-fitted methods and its
application to the Schrödinger equation 447--466
Guoping Pang and
Lansun Chen Analysis of a Beddington--DeAngelis food
chain chemostat with periodically
varying substrate . . . . . . . . . . . 467--481
T. E. Simos Closed Newton--Cotes
trigonometrically-fitted formulae of
high order for the numerical integration
of the Schrödinger equation . . . . . . . 483--499
Tonghua Zhang and
Yu-Chu Tian and
Moses O. Tadé Wavelet-based collocation method for
stiff systems in process engineering . . 501--513
Duangkamon Baowan and
Barry J. Cox and
James M. Hill Toroidal molecules formed from three
distinct carbon nanotubes . . . . . . . 515--527
R. M. Velasco and
F. J. Uribe and
E. Pérez-Chavela Stratospheric ozone dynamics according
to the Chapman mechanism . . . . . . . . 529--539
Pablo R. Duchowicz and
Martín G. Vitale and
Eduardo A. Castro Partial Order Ranking for the aqueous
toxicity of aromatic mixtures . . . . . 541--549
Junmeng Cai and
Ronghou Liu and
Caixia Huang Kinetic analysis of nonisothermal
solid-state reactions: determination of
the kinetic parameters by means of a
nonlinear regression method . . . . . . 551--558
Haruo Hosoya and
Ivan Gutman Kekulé structures of hexagonal
chains-some unusual connections . . . . 559--568
Jun Wang and
Yi Zhang Mathematical relations between codon
bias indexes and their applications . . 569--575
Guillermo Restrepo and
Rainer Brüggemann Dominance and separability in posets,
their application to isoelectronic
species with equal total nuclear charge 577--602
I. I. Guseinov Application of combined
Hartree--Fock--Roothaan theory to
molecules with arbitrary number of
closed and open shells . . . . . . . . . 603--609
Bo Zhou and
Xiaochun Cai and
Nenad Trinajsti\'c On Harary index . . . . . . . . . . . . 611--618
Saralees Nadarajah Letter to the Editor . . . . . . . . . . 619--620
Ramon Carbó-Dorca Diagonal coefficient representation of
density functions and quantum similarity
measures . . . . . . . . . . . . . . . . 621--627
Ramon Carbó-Dorca Molecular quantum similarity measures in
Minkowski metric vector semispaces . . . 628--636
Mingjing Sun and
Yuanshun Tan and
Lansun Chen Dynamical behaviors of the Brusselator
system with impulsive input . . . . . . 637--649
Yovani Marrero-Ponce and
Francisco Torrens and
Ramón García-Domenech and
Sadiel E. Ortega-Broche and
Vicente Romero Zaldivar Novel $2$D TOMOCOMD--CARDD molecular
descriptors: atom-based stochastic and
non-stochastic bilinear indices and
their QSPR applications . . . . . . . . 650--673
Guoping Pang and
Yanlai Liang and
Fengyan Wang Bifurcation and chaos of Tessiet type
food chain chemostat with periodically
varying substrate . . . . . . . . . . . 674--690
Fengyan Wang and
Guoping Pang Competition in a chemostat with
Beddington--DeAngelis growth rates and
periodic pulsed nutrient . . . . . . . . 691--710
Jerry Ray Dias Isomer enumeration of practical
benzenoids . . . . . . . . . . . . . . . 711--724
Damir Vukicevi\'c and
Alexandru T. Balaban Note on ordering and complexity of
Platonic and Archimedean polyhedra based
on solid angles . . . . . . . . . . . . 725--730
Alemdar Hasanov and
Safak Hasanoglu Comparative analysis of linear and
nonlinear models for ion transport
problem in chronoamperometry . . . . . . 731--742
C. Rajamohan and
A. Merwyn Jasper D. Reuben and
P. Nithiananthi and
K. Jayakumar Shape effect of diamagnetic
susceptibility of a hydrogenic donor in
a nano structured semiconductor systems 743--748
I. I. Guseinov and
B. A. Mamedov Evaluation of the auxiliary function $
{G_{-ns}^q} $ using basic overlap
integrals over Slater type orbitals . . 749--754
Yovani Marrero-Ponce and
Juan Alberto Castillo-Garit and
Eduardo A. Castro and
Francisco Torrens and
Richard Rotondo $3$D-chiral (2.5) atom-based
TOMOCOMD--CARDD descriptors: theory and
QSAR applications to central chirality
codification . . . . . . . . . . . . . . 755--786
Joseph Q. W. Lo and
Bernie D. Shizgal Pseudospectral methods of solution of
the Schrödinger equation . . . . . . . . 787--801
Roman F. Nalewajski Internal and external eigenvalue
problems of Hermitian operators and
their use in electronic structure theory 802--815
V. V. Gubernov and
H. S. Sidhu and
G. N. Mercer and
A. V. Kolobov and
A. A. Polezhaev The effect of Lewis number variation on
combustion waves in a model with
chain-branching reaction . . . . . . . . 816--830
Keang Fu and
Xiaorong Yang Asymptotics of kernel error density
estimators in nonlinear autoregressive
models . . . . . . . . . . . . . . . . . 831--838
I. I. Guseinov Unified treatment of complete
orthonormal sets of nonrelativistic,
quasirelativistic and relativistic sets
of spinor wave functions, and Slater
spinor orbitals in coordinate, momentum
and four-dimensional spaces . . . . . . 839--848
G. Rahamathunissa and
L. Rajendran Application of He's variational
iteration method in nonlinear boundary
value problems in enzyme--substrate
reaction diffusion processes: part 1.
The steady-state amperometric response 849--861
Lemin Zhu Limit cycles of a three-dimensional
bio-reactor with inhibition responses 862--871
Jacques Gabarro-Arpa A central partition of molecular
conformational space. IV. Extracting
information from the graph of cells . . 872--883
Dzevad Belki\'c and
Karen Belki\'c Unequivocal disentangling genuine from
spurious information in time signals:
clinical relevance in cancer diagnostics
through magnetic resonance spectroscopy 884--912
Sasan Karimi and
Anthony Delgado and
Marty Lewinter Resonance structure counts in
parallelogram-like benzenoids with holes 913--916
Paul G. Mezey Editorial . . . . . . . . . . . . . . . 917--917
Christian Brouder A differential identity for Green
functions . . . . . . . . . . . . . . . 918--937
Patrick Cassam-Chena\"\i and
Frédéric Patras Symmetry-adapted polynomial basis for
global potential energy
surfaces-applications to XY$_4$
molecules . . . . . . . . . . . . . . . 938--966
Mathieu Lewin On the computation of excited states
with MCSCF methods . . . . . . . . . . . 967--980
Patrick Cassam-Chena\"\i and
Jean-Marc Chiaramello and
Paul G. Mezey Generalisation of a property of
Hamiltonians depending linearly upon a
parameter: application to a model of
inert gas matrix effect on vibrational
spectra . . . . . . . . . . . . . . . . 981--987
Brian T. Sutcliffe What mathematicians know about the
solutions of Schrödinger Coulomb
Hamiltonian. Should chemists care? . . . 988--1008
B. I. Zhilinskií Rearrangement of energy bands:
topological aspects . . . . . . . . . . 1009--1022
Paul G. Mezey Charge-conserving electron density
averaging for a set of nuclear
configurations . . . . . . . . . . . . . 1023--1032
Paul G. Mezey Some dimension problems in molecular
databases . . . . . . . . . . . . . . . 1--6
E. J. Janse van Rensburg Thoughts on lattice knot statistics . . 7--38
R. Brak and
A. L. Owczarek and
A. Rechnitzer Exact solutions of lattice polymer
models . . . . . . . . . . . . . . . . . 39--57
R. K. P. Zia and
Yong Wu and
B. Schmittmann Percolation of a collection of finite
random walks: a model for gas permeation
through thin polymeric membranes . . . . 58--64
G. N. Ord Counting oriented rectangles and the
propagation of waves . . . . . . . . . . 65--71
E. Orlandini and
M. C. Tesi Modelling the adsorption of a polymer
subject to an elongational force by
directed walk models . . . . . . . . . . 72--94
Gian-Luca Oppo Formation and control of Turing patterns
and phase fronts in photonics and
chemistry . . . . . . . . . . . . . . . 95--112
A. L. Owczarek and
R. Brak and
A. Rechnitzer Self-avoiding walks in slits and slabs
with interactive walls . . . . . . . . . 113--128
Valentino A. Simpao Toward chemical applications of
Heaviside Operational Ansatz: exact
solution of radial Schrödinger equation
for nonrelativistic $N$-particle system
with pairwise $ {\frac {1}{r_{ij}}}$
radial potential in quantum phase space 129--140
Katrin Rohlf Stochastic phase-space description for
reactions that change particle numbers 141--160
Uriel Octavio Moreles Vázquez and
Wataru Shinoda and
Preston B. Moore and
Chi-cheng Chiu and
Steven O. Nielsen Calculating the surface tension between
a flat solid and a liquid: a theoretical
and computer simulation study of three
topologically different methods . . . . 161--174
K. Shiokawa Non-Markovian dynamics and entanglement
in quantum Brownian motion . . . . . . . 175--187
Maddalena Venturoli and
Eric Vanden-Eijnden and
Giovanni Ciccotti Kinetics of phase transitions in two
dimensional Ising models studied with
the string method . . . . . . . . . . . 188--222
Anthony J. Guttmann and
Jesper L. Jacobsen and
Iwan Jensen and
Sanjay Kumar Modeling force-induced bio-polymer
unfolding . . . . . . . . . . . . . . . 223--237
J. Alvarez and
C. E. Soteros Higher order Morita approximations for
random copolymer localization . . . . . 238--256
Valentino A. Simpao Toward chemical applications of
Heaviside Operational Ansatz: exact
solution of radial Schrödinger equation
for nonrelativistic N-particle system
with pairwise $ {\frac {1}{r_{ij}}} $
radial potential in quantum phase space 257--257
Csaba L. Nagy and
Mircea V. Diudea Preface . . . . . . . . . . . . . . . . 259--262
Gunnar Brinkmann and
Jack E. Graver and
Claudia Justus Numbers of faces in disordered patches 263--278
S. Cigher and
D. Vukicevi\'c and
M. V. Diudea On Kekulé structures count . . . . . . . 279--286
Adina Costescu and
Cristina D. Moldovan and
Gabriel Katona and
Mircea V. Diudea QSAR modeling of human catechol
$O$-methyltransferase enzyme kinetics 287--294
Mircea V. Diudea Cluj polynomials . . . . . . . . . . . . 295--308
Mircea V. Diudea Omega polynomial in twisted/chiral
polyhex tori . . . . . . . . . . . . . . 309--315
M. V. Diudea and
S. Cigher and
A. E. Vizitiu and
M. S. Florescu and
P. E. John Omega polynomial and its use in
nanostructure description . . . . . . . 316--329
Mircea V. Diudea and
Aniela E. Vizitiu Aromaticity of corazulenic fullerenes 330--353
Mircea V. Diudea Retro-Leapfrog and structure elucidation 354--363
Lorentz Jäntschi and
Mircea V. Diudea Subgraphs of pair vertices . . . . . . . 364--371
Klavdija Kutnar and
Urban Borstnik and
Dragan Marusic and
Dusanka Janezic Interconnection networks for parallel
molecular dynamics simulation based on
Hamiltonian cubic symmetric topology . . 372--385
Erwin Lijnen and
Arnout Ceulemans Optimized algorithm to find all
symmetry-distinct maps of a graph:
application to topology-driven molecular
design . . . . . . . . . . . . . . . . . 386--405
Klavdija Kutnar and
Dragan Marusic and
Damir Vukicevi\'c On decompositions of leapfrog fullerenes 406--416
E. Lijnen and
A. Ceulemans and
M. V. Diudea and
Cs. L. Nagy Double toroids as model systems for
carbon nanotube junctions: through-bond
currents . . . . . . . . . . . . . . . . 417--430
Klavdija Kutnar and
Jelena Sedlar and
Damir Vukicevi\'c On the anti-Kekulé number of leapfrog
fullerenes . . . . . . . . . . . . . . . 431--441
Cristina D. Moldovan and
Adina Costescu and
Gabriel Katona and
Mircea V. Diudea Application to QSAR studies of
$2$-furylethylene derivatives . . . . . 442--451
Csaba L. Nagy and
Katalin Nagy and
Mircea V. Diudea Elongated tori from armchair DWNT . . . 452--459
Kyoko Nakada and
Kenji Maeda and
Kota Daigoku Topology and electronic structure of
nanotube junctions of tetrapod shape . . 460--470
Adriaan Peeters and
Kris Coolsaet and
Gunnar Brinkmann and
Nicolas Van Cleemput and
Veerle Fack GrInvIn in a nutshell . . . . . . . . . 471--477
Marius Socol and
Ioan Bâldea New method of finding the analytical
solutions directly on the base on the
reaction mechanism . . . . . . . . . . . 478--487
Shoujun Xu and
Heping Zhang Hosoya polynomials of TUC$_4$C$_8$(S)
nanotubes . . . . . . . . . . . . . . . 488--502
Roman Trobec and
Urban Borstnik and
Dusanka Janezic Communication performance of $d$-meshes
in molecular dynamics simulation . . . . 503--512
A. E. Vizitiu and
Cs. L. Nagy and
M. Stefu and
G. Katona and
M. V. Diudea and
B. Parv and
D. Vukicevi\'c Tubercular fulleroids . . . . . . . . . 513--524
D. Vukicevi\'c and
S. Cigher and
M. V. Diudea Analytical formulas for Kekulé structures
number in (6,3)VH $t$ [6, $n$ ] and
(6,3)VH $t$ [8, $n$ ] tori . . . . . . . 525--537
Damir Vukicevi\'c and
Sonja Nikoli\'c and
Nenad Trinajsti\'c On the path-Zagreb matrix . . . . . . . 538--543
Paul G. Mezey QSAR and the ultimate molecular
descriptor: the shape of electron
density clouds . . . . . . . . . . . . . 544--549
Paul G. Mezey Energy relations between small and large
unit cell boron-nitrogen polymer
analogues of spiral graphite and
nanoneedle structures . . . . . . . . . 550--556
Damir Vukicevi\'c and
Ante Graovac On functionalized fullerenes
C$_{60}$X$_n$ . . . . . . . . . . . . . 557--562
Dzevad Belki\'c and
Karen Belki\'c The general concept of signal-noise
separation (SNS): mathematical aspects
and implementation in magnetic resonance
spectroscopy . . . . . . . . . . . . . . 563--597
Ödön Farkas and
Imre Jákli and
Adrián Kalászi and
Gábor Imre Parameter-free linear relationship
(PFLR) and its application to $3$D QSAR 598--606
Roman F. Nalewajski On molecular similarity in communication
theory of the chemical bond . . . . . . 607--626
Tomislav P. Zivkovi\'c Exact treatment of open
finite-dimensional quantum systems: I.
Time-independent case . . . . . . . . . 627--701
I. I. Guseinov and
B. A. Mamedov and
Z. Andic and
S. Cicek Use of unsymmetrical one-range addition
theorems of Slater type orbitals in
molecular electronic structure
determination . . . . . . . . . . . . . 702--708
Roman F. Nalewajski Communication-theory perspective on
valence-bond theory . . . . . . . . . . 709--724
Alexandru T. Balaban and
Kiran B. Chilakamarri and
Douglas J. Klein Protochirons and protohelices . . . . . 725--747
Chun-Chi Lin and
Hartmut R. Schwetlick Evolving a Kirchhoff elastic rod without
self-intersections . . . . . . . . . . . 748--768
Jorge M. V. Capela and
Marisa V. Capela and
Clóvis A. Ribeiro Rational approximations of the Arrhenius
integral using Jacobi fractions and
Gaussian quadrature . . . . . . . . . . 769--775
Roman F. Nalewajski Manifestations of Pauli exclusion
principle in communication-theory of the
chemical bond . . . . . . . . . . . . . 776--789
Dzevad Belki\'c and
Karen Belki\'c Exact quantification of time signals
from magnetic resonance spectroscopy by
the fast Padé transform with applications
to breast cancer diagnostics . . . . . . 790--818
Dzevad Belki\'c and
Karen Belki\'c Unequivocal resolution of multiplets in
MR spectra for prostate cancer
diagnostics achieved by the fast Padé
transform . . . . . . . . . . . . . . . 819--858
Boris N. Plakhutin and
Ernest R. Davidson Comment on ``Combined open shell
Hartree--Fock theory of atomic-molecular
and nuclear systems'' [J. Math. Chem.
\bf 42 (2007) 177] . . . . . . . . . . . 859--866
B. A. Mamedov and
H. Koç Calculation of two-center overlap
integral in molecular coordinate system
over Slater type orbital using Löwdin $
\alpha $-radial and Guseinov
rotation-angular functions [vol 44, pg
365, 2008] . . . . . . . . . . . . . . . 867--867
Athanasios Batagiannis and
Thomas Wüst and
Jürg Hulliger Universality behaviour for polarity
formation in channel-type inclusion
compounds . . . . . . . . . . . . . . . 869--881
Athanasios Batagiannis and
Thomas Wüst and
Jürg Hulliger Universality behaviour for polarity
formation in channel-type inclusion
compounds . . . . . . . . . . . . . . . 882--883
F. G. Pashaev Use of Filter--Steinborn $B$ and
Guseinov $ {Q_{ns}^q}$ auxiliary
functions in evaluation of two-center
overlap integrals over Slater type
orbitals . . . . . . . . . . . . . . . . 884--890
F. G. Pashaev Use of Filter--Steinborn $B$ and
Guseinov $ {Q_{ns}^q }$ auxiliary
functions in evaluation of two-center
overlap integrals over Slater type
orbitals . . . . . . . . . . . . . . . . 891--891
D. J. Klein and
A. Ryhzov and
V. Rosenfeld Permutational isomers on a molecular
skeleton with neighbor-excluding ligands 892--909
D. J. Klein and
A. Ryzhov and
V. Rosenfeld Permutational isomers on a molecular
skeleton with neighbor-excluding ligands 910--910
Jorge Martínez and
Alejandro Toro-Labbé The reaction force. A scalar property to
characterize reaction mechanisms . . . . 911--927
Jorge Martínez and
Alejandro Toro-Labbé Erratum: The reaction force. A scalar
property to characterize reaction
mechanisms . . . . . . . . . . . . . . . 928--929
George Livadiotis Approach on Tsallis statistical
interpretation of hydrogen-atom by
adopting the generalized radial
distribution function . . . . . . . . . 930--939
George Livadiotis Approach on Tsallis statistical
interpretation of hydrogen-atom by
adopting the generalized radial
distribution function . . . . . . . . . 940--940
Kramer Alpar-Vajk A bound for the reversal distance of
genome rearrangements . . . . . . . . . 941--945
I. I. Guseinov Theory of complete orthonormal
relativistic vector wave function sets
and Slater type relativistic vector
orbitals in coordinate, momentum and
four-dimensional spaces . . . . . . . . 946--952
Teik-Cheng Lim Coefficient interrelatedness among
polynomial potential functions of
diatomic molecules . . . . . . . . . . . 953--961
Xueliang Li and
Xiangmei Yao and
Jianbin Zhang and
Ivan Gutman Maximum energy trees with two maximum
degree vertices . . . . . . . . . . . . 962--973
I. I. Guseinov Use of auxiliary functions $ {Q_{ns}^q}
$ and $ {G_{-ns}^q} $ in evaluation of
multicenter integrals over integer and
noninteger $n$-Slater type orbitals
arising in Hartree--Fock--Roothaan
equations for molecules . . . . . . . . 974--980
Bijoy K. Dey and
Paul W. Ayers Computing the chemical reaction path
with a ray-based fast marching technique
for solving the Hamilton--Jacobi
equation in a general coordinate system 981--1003
E. A. Smolenskii and
E. V. Shuvalova and
L. K. Maslova and
I. V. Chuvaeva and
M. S. Molchanova Reduced matrix of topological distances
with a minimum number of independent
parameters: distance vectors and
molecular codes . . . . . . . . . . . . 1004--1020
Daniel Král' and
Ondrej Pangrác and
Jean-Sébastien Sereni and
Riste Skrekovski Long cycles in fullerene graphs . . . . 1021--1031
I. I. Guseinov Unified treatment of nonrelativistic and
quasirelativistic atomic integrals over
complete orthonormal sets of $
{\Psi^{\alpha }}$-exponential type
orbitals . . . . . . . . . . . . . . . . 1032--1040
Roman F. Nalewajski Entropic descriptors of the chemical
bond in H$_2$: local resolution of
Stockholder atoms . . . . . . . . . . . 1041--1054
Natalia Inostroza and
Ricardo Letelier and
María Luisa Senent On the variational solution of the
coupled breathing rotation-vibration of
a spherical top molecule . . . . . . . . 1055--1059
Tomislav P. Zivkovi\'c Vibrational isotope effect by the low
rank perturbation method . . . . . . . . 1060--1101
Z. A. Anastassi and
T. E. Simos A family of two-stage two-step methods
for the numerical integration of the
Schrödinger equation and related IVPs
with oscillating solution . . . . . . . 1102--1129
Tomislav Dosli\'c Finding more perfect matchings in
leapfrog fullerenes . . . . . . . . . . 1130--1136
Sameer M. Ikhdair and
Ramazan Sever Exact quantization rule to the
Kratzer-type potentials: an application
to the diatomic molecules . . . . . . . 1137--1152
Selda Özcan and
Emin Öztekin Analytical evaluation for two-center
nuclear attraction integrals over Slater
type orbitals by using Fourier transform
method . . . . . . . . . . . . . . . . . 1153--1165
I. I. Guseinov Comment on ``Analytical evaluation for
two-center nuclear attraction integrals
over Slater type orbitals by using
Fourier transform method'' by S. Özcan
and E. Öztekin (J. Math. Chem. DOI
10.1007/s10910-008-9398-z) . . . . . . . 1166--1169
Saralees Nadarajah Letter to the Editor . . . . . . . . . . 1170--1171
Gábor Szederkényi Comment on ``Identifiability of chemical
reaction networks'' by G. Craciun and C.
Pantea . . . . . . . . . . . . . . . . . 1172--1174
János G. Ángyán Wigner's $ (2 n + 1) $ rule for
nonlinear Schrödinger equations . . . . . 1--14
Lionello Pogliani Graphs and thermodynamics . . . . . . . 15--23
María Belén Ruiz Evaluation of Hylleraas--CI atomic
integrals by integration over the
coordinates of one electron. I.
Three-electron integrals . . . . . . . . 24--64
Xi-Ying Yuan and
Jia-Yu Shao and
Chang-Xiang He On the Laplacian spectral radii of trees
with perfect matchings . . . . . . . . . 65--85
Paul W. Ayers A perspective on the link between the
exchange(-correlation) hole and
dispersion forces . . . . . . . . . . . 86--96
Zbigniew Romanowski and
Abraham F. Jalbout Two-center overlap integrals, three
dimensional adaptive integration, and
prolate ellipsoidal coordinates . . . . 97--107
Jun-ichi Aihara and
Masakazu Makino Aromaticity and diatropicity of
$p$-polyphenyl-$ \alpha $, $ \omega
$-quinododimethides . . . . . . . . . . 108--116
Michael J. Bucknum and
Eduardo A. Castro Chemical topology of crystalline matter
and the transcendental numbers $ \varphi
$, $e$, and $ \pi $ . . . . . . . . . . 117--138
Cüneyt Berkdemir A novel angle-dependent potential and
its exact solution . . . . . . . . . . . 139--154
Jesús Suárez and
Enrique Gancedo and
José Manuel Álvarez and
Antonio Morán Truncating and chamfering diagrams of
regular polyhedra . . . . . . . . . . . 155--163
James Avery and
John Avery Atomic core-ionization energies;
approximately piecewise-linear and
linear relationships . . . . . . . . . . 164--181
Ling Kang and
Honglin Li and
Xiaoyu Zhao and
Hualiang Jiang and
Xicheng Wang A novel conformation optimization model
and algorithm for structure-based drug
design . . . . . . . . . . . . . . . . . 182--198
Xuncheng Huang and
Lemin Zhu Bifurcation in the stable manifold of
the bioreactor with $n$th and $m$th
order polynomial yields . . . . . . . . 199--213
Clemens Heuberger and
Stephan G. Wagner Chemical trees minimizing energy and
Hosoya index . . . . . . . . . . . . . . 214--230
Rados\law Szmytkowski On the derivative of the associated
Legendre function of the first kind of
integer degree with respect to its order
(with applications to the construction
of the associated Legendre function of
the second kind of integer degree and
order) . . . . . . . . . . . . . . . . . 231--260
János Pipek and
Szilvia Nagy The kinetic energy operator in the
subspaces of wavelet analysis . . . . . 261--282
Bo Zhou and
Nenad Trinajsti\'c On resistance-distance and Kirchhoff
index . . . . . . . . . . . . . . . . . 283--289
Banghe Li and
Bo Li and
Yuefeng Shen A novel approach to measure all rate
constants in the simplest enzyme
kinetics model . . . . . . . . . . . . . 290--301
M. I. Nelson and
H. S. Sidhu Analysis of a chemostat model with
variable yield coefficient: Tessier
kinetics . . . . . . . . . . . . . . . . 303--321
Pete Donnell and
Murad Banaji and
Stephen Baigent Stability in generic mitochondrial
models . . . . . . . . . . . . . . . . . 322--339
J. Li and
W. C. Shiu and
W. H. Chan and
A. Chang On the spectral radius of graphs with
connectivity at most $k$ . . . . . . . . 340--346
Qiuzhi Guo and
Hanyuan Deng and
Dandan Chen Zhang--Zhang polynomials of
cyclo-polyphenacenes . . . . . . . . . . 347--362
S. A. Baeurle Multiscale modeling of polymer materials
using field-theoretic methodologies: a
survey about recent developments . . . . 363--426
Feliksas Ivanauskas and
Aivaras Kareiva and
Bogdan Lapcun Computational modelling of the YAG
synthesis . . . . . . . . . . . . . . . 427--442
Frantisek Kardos and
Daniel Král' and
Jozef Miskuf and
Jean-Sébastien Sereni Fullerene graphs have exponentially many
perfect matchings . . . . . . . . . . . 443--447
Emin Öztekin Analytical and numerical treatment of
auxiliary function $ {B_{m^\prime } m}^j
\left (\beta \right) $ for finite
rotation matrix elements . . . . . . . . 448--458
Mehbuba Rehim and
Zhidong Teng Mathematical analysis on nonautonomous
Droop model for phytoplankton growth in
a chemostat: boundedness, permanence and
extinction . . . . . . . . . . . . . . . 459--483
M. Menadakis and
G. Maroulis and
P. G. Koutsoukos Incorporation of Mg$^{2+}$, Sr$^{2+}$,
Ba$^{2+}$ and Zn$^{2+}$ into aragonite
and comparison with calcite . . . . . . 484--491
Cüneyt Berkdemir Ro-vibrating energy states of a diatomic
molecule in an empirical potential . . . 492--501
Jianjun Jiao and
Lansun Chen Dynamical analysis of a chemostat model
with delayed response in growth and
pulse input in polluted environment . . 502--513
Kinkar Ch. Das and
Ivan Gutman and
Bo Zhou New upper bounds on Zagreb indices . . . 514--521
Ivan Gutman and
Boris Furtula and
Miroslav Petrovi\'c Terminal Wiener index . . . . . . . . . 522--531
N. H. March and
G. G. N. Angilella Electronic states in ordered and
disordered quantum networks: with
applications to graphene and to boron
nanotubes . . . . . . . . . . . . . . . 532--549
L. Rajendran and
R. Senthamarai Traveling-wave solution of non-linear
coupled reaction diffusion equation
arising in mathematical chemistry . . . 550--561
Shengli Zhang and
Tianming Wang Feature analysis of protein structure by
using discrete Fourier transform and
continuous wavelet transform . . . . . . 562--568
Teik-Cheng Lim Approximation of the
Dymond--Rigby--Smith potential function
using the Lennard-Jones form . . . . . . 569--575
Dongfang Zhang Exploration for electronic transitions
and photodissociation mechanism of
hydrogen iodide . . . . . . . . . . . . 576--585
Shigeru Arimoto Normed repeat space and its super
spaces: fundamental notions for the
second generation Fukui project . . . . 586--591
Guang Hu and
Xin-Dong Zhai and
Dan Lu and
Wen-Yuan Qiu The architecture of Platonic polyhedral
links . . . . . . . . . . . . . . . . . 592--603
G. A. Panopoulos and
Z. A. Anastassi and
T. E. Simos Two optimized symmetric eight-step
implicit methods for initial-value
problems with oscillating solutions . . 604--620
Z. A. Anastassi and
D. S. Vlachos and
T. E. Simos A new methodology for the development of
numerical methods for the numerical
solution of the Schrödinger equation . . 621--651
Z. A. Anastassi and
D. S. Vlachos and
T. E. Simos A new methodology for the construction
of numerical methods for the approximate
solution of the Schrödinger equation . . 652--691
D. S. Vlachos and
Z. A. Anastassi and
T. E. Simos High order multistep methods with
improved phase-lag characteristics for
the integration of the Schrödinger
equation . . . . . . . . . . . . . . . . 692--725
T. E. Simos and
A. D. Zdetsis and
G. Psihoyios and
Zacharias Anastassi Preface . . . . . . . . . . . . . . . . 727--728
Celia Duce and
Alessio Micheli and
Roberto Solaro and
Antonina Starita and
Maria Rosaria Tiné Recursive neural networks prediction of
glass transition temperature from
monomer structure: an application to
acrylic and methacrylic polymers . . . . 729--755
Bjòrn Kvamme and
Tatyana Kuznetsova and
Daniel Uppstad Modelling excess surface energy in dry
and wetted calcite systems . . . . . . . 756--762
A. Svandal and
B. Kvamme Modeling the dissociation of carbon
dioxide and methane hydrate using the
phase field theory . . . . . . . . . . . 763--769
C. A. Dorao and
H. A. Jakobsen Time-property least-squares spectral
method for population balance equations 770--780
Hideaki Takahashi and
Fumihiro Miki and
Hajime Ohno and
Ryohei Kishi and
Suguru Ohta and
Shin-ichi Furukawa and
Masayoshi Nakano Hydration effects on the reaction with
an open-shell transition state: QM/MM-ER
study for the dehydration reaction of
alcohol in hot water . . . . . . . . . . 781--794
I. Porras Tests and applications for atoms of an
optimized semiexplicit density
functional method . . . . . . . . . . . 795--810
Trygve Buanes and
Bjòrn Kvamme and
Atle Svandal Two approaches for modelling hydrate
growth . . . . . . . . . . . . . . . . . 811--819
V. Rastija and
S. Nikoli\'c and
M. Medi\'c-Sari\'c Molecular modeling of wine polyphenols 820--833
Esma Meral and
Metin Demiralp Determination of the external field
amplitude and deviation parameter
through expectation value based quantum
optimal control of multiharmonic
oscillators under linear control agents 834--852
Manuel Urbano-Cuadrado and
Irene Luque Ruiz and
Miguel Ángel Gómez-Nieto A new quantitative structure-property
relationship approach using
dissimilarity measurements based on
topological distances of non-isomorphic
subgraphs . . . . . . . . . . . . . . . 853--865
G. Psihoyios A family of numerical multistep methods
with three distinct schemes: explicit
advanced step-point (EAS) methods and
the EAS1 approach . . . . . . . . . . . 866--895
Ch. Tsitouras and
I. Th. Famelis Symbolic derivation of
Runge--Kutta--Nyström order conditions 896--912
Igor G. Zenkevich Approximation of any physicochemical
constants of homologues with the use of
recurrect functions . . . . . . . . . . 913--933
C. S. Garoufalis Optical gap and excitation energies of
small Ge nanocrystals . . . . . . . . . 934--941
A. D. Zdetsis and
C. S. Garoufalis and
E. N. Koukaras Mixed silicon-germanium nanocrystals: a
detailed study of Si$_x$Ge$_{47 - x}$:H 942--951
C. S. Garoufalis and
A. D. Zdetsis Optical properties of ultra small Si
nanoparticles: potential role of surface
reconstruction and oxygen contamination 952--961
N. C. Bacalis and
A. D. Zdetsis Properties of hydrogen terminated
silicon nanocrystals via a transferable
tight-binding Hamiltonian, based on
ab-initio results . . . . . . . . . . . 962--970
A. D. Zdetsis and
E. N. Koukaras and
C. S. Garoufalis A parallel study of Ni@Si$_{12}$ and
Cu@Si$_{12}$ nanoclusters . . . . . . . 971--980
T. E. Simos A new Numerov-type method for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 981--1007
D. S. Vlachos and
Z. A. Anastassi and
T. E. Simos High order phase fitted multistep
integrators for the Schrödinger equation
with improved frequency tolerance . . . 1009--1049
Haitao Zhang and
Yuan Zhou and
Ping Cheng and
Sunhua Deng and
Xuejun Cui and
Hongyan Wang Multi-objective simultaneous prediction
of waterborne coating properties . . . . 1050--1059
A. A. Toropov and
A. P. Toropova and
E. Benfenati QSPR modeling of octanol water partition
coefficient of platinum complexes by
InChI-based optimal descriptors . . . . 1060--1073
Hongjian Guo and
Lansun Chen Periodic solution of a turbidostat
system with impulsive state feedback
control . . . . . . . . . . . . . . . . 1074--1086
M. Kozlowski and
R. Ralowski The dielectric response with respect to
the weight distribution of relaxation
times . . . . . . . . . . . . . . . . . 1087--1102
Rok Erman and
Frantisek Kardos and
Jozef Miskuf Long cycles in fullerene graphs . . . . 1103--1111
Gunnar Brinkmann Generating water clusters and other
directed graphs . . . . . . . . . . . . 1112--1121
Cüneyt Berkdemir and
Ramazan Sever Modified $l$-states of diatomic
molecules subject to central potentials
plus an angle-dependent potential . . . 1122--1136
Xiaoqi Zheng and
Yongchao Dou and
Jun Wang Phylogenetic inference from binary
sequences reduced by primary DNA
sequences . . . . . . . . . . . . . . . 1137--1148
Xiaoqi Zheng and
Chun Li and
Jun Wang A complexity-based measure and its
application to phylogenetic analysis . . 1149--1157
Z. A. Anastassi and
D. S. Vlachos and
T. E. Simos A family of Runge--Kutta methods with
zero phase-lag and derivatives for the
numerical solution of the Schrödinger
equation and related problems . . . . . 1158--1171
Bo Zhou and
Nenad Trinajsti\'c On extended connectivity indices . . . . 1172--1180
Mathias Rech and
Athanasios Batagiannis and
Jürg Hulliger Polarity formation by a higher order
interaction Markov-like chain . . . . . 1181--1187
Alemdar Hasanov and
Burhan Pektas and
Safak Hasanoglu An analysis of nonlinear ion transport
model including diffusion and migration 1188--1202
Yi Zhang and
Junkang Hao and
Changjie Zhou and
Kai Chang Normalized Lempel--Ziv complexity and
its application in bio-sequence analysis 1203--1212
Zhijun Liu and
Jing Hui and
Jianhua Wu Permanence and partial extinction in an
impulsive delay competitive system with
the effect of toxic substances . . . . . 1213--1231
Andrey A. Toropov and
Alla P. Toropova and
Emilio Benfenati and
Danuta Leszczynska and
Jerzy Leszczynski Additive InChI-based optimal
descriptors: QSPR modeling of fullerene
C$_{60}$ solubility in organic solvents 1232--1251
Bo Zhou and
Nenad Trinajsti\'c On a novel connectivity index . . . . . 1252--1270
Yue Chan and
Ngamta Thamwattana and
Grant M. Cox and
James M. Hill Mechanics of nanoscale orbiting systems 1271--1291
Chang Hyeong Lee and
Roger Lui A reduction method for multiple time
scale stochastic reaction networks . . . 1292--1321
María Belén Ruiz Evaluation of Hylleraas--CI atomic
integrals by integration over the
coordinates of one electron. II.
Four-electron integrals . . . . . . . . 1322--1355
Damian Mikulski and
Marcin Molski and
Jerzy Konarski Supersymmetry quantum mechanics and the
asymptotic iteration method . . . . . . 1356--1368
Damir Vukicevi\'c and
Boris Furtula Topological index based on the ratios of
geometrical and arithmetical means of
end-vertex degrees of edges . . . . . . 1369--1376
Kinkar Ch. Das and
Bo Zhou and
N. Trinajsti\'c Bounds on Harary index . . . . . . . . . 1377--1393
Yanbin Tang and
Jianli Wang Bifurcation analysis on a reactor model
with combination of quadratic and cubic
steps . . . . . . . . . . . . . . . . . 1394--1408
Ying Liu Some results on energy of unicyclic
graphs with $n$ vertices . . . . . . . . 1--10
Xuezheng Lv and
Yan Yan and
Aimei Yu and
Jingjing Zhang Ordering trees with given pendent
vertices with respect to
Merrifield--Simmons indices and Hosoya
indices . . . . . . . . . . . . . . . . 11--20
Kinkar Ch. Das Maximum eigenvalue of the reciprocal
distance matrix . . . . . . . . . . . . 21--28
Dongfang Zhang Studies on the effects of nonadiabatic
behavior during the course of HBr
photolysis . . . . . . . . . . . . . . . 29--40
Dorota Bieli\'nska-W\kaz Four-component spectral representation
of DNA sequences . . . . . . . . . . . . 41--51
Valentin Vankov Iliev A mathematical characterization of the
groups of substitution isomerism of the
linear alkanes . . . . . . . . . . . . . 52--61
Xianyue Li and
Heping Zhang Embedding on alphabet overlap digraphs 62--71
Toufik Mansour and
Matthias Schork Wiener, hyper-Wiener, detour and
hyper-detour indices of bridge and chain
graphs . . . . . . . . . . . . . . . . . 72--98
Metin Demiralp No fluctuation approximation in any
desired precision for univariate
function matrix representations . . . . 99--110
Li Shuping and
Pei Yongzhen and
Li Changguo and
Gao Shujing Stability analysis for a single-species
chemostat model with age structure and
contribution of population to resource 111--122
Xinzhu Meng and
Zhenqing Li and
Juan J. Nieto Dynamic analysis of Michaelis--Menten
chemostat-type competition models with
time delay and pulse in a polluted
environment . . . . . . . . . . . . . . 123--144
Shinsaku Fujita Correlation diagrams of stereoisograms
for characterizing stereoisomers of
cyclobutane derivatives . . . . . . . . 145--166
Sasan Karimi and
Anthony Delgado and
Marty Lewinter A combinatorial/geometric analysis of
convex cyclofusene . . . . . . . . . . . 167--173
Tarko Laszlo Monte Carlo method for identification of
outlier molecules in QSAR studies . . . 174--190
Mantas Puida and
Feliksas Ivanauskas and
Valdas Laurinavicius Mathematical modeling of the action of
biosensor possessing variable parameters 191--200
Bo Zhou and
Yong Yang and
Nenad Trinajsti\'c On reciprocal reverse Wiener index . . . 201--209
Bo Zhou and
Nenad Trinajsti\'c On general sum-connectivity index . . . 210--218
Matthew Hudelson Vertex topological indices and tree
expressions, generalizations of
continued fractions . . . . . . . . . . 219--228
G. Milani and
F. Milani Optimal vulcanization of $2$D--$3$D
EPM/EPDM thick elements through
peroxidic mixtures . . . . . . . . . . . 229--267
Bo Zhou and
Nenad Trinajsti\'c On reverse degree distance . . . . . . . 268--275
Zhidong Teng and
Rong Gao and
Mehbuba Rehim and
Kai Wang Global behaviors of Monod type chemostat
model with nutrient recycling and
impulsive input . . . . . . . . . . . . 276--294
I. I. Guseinov and
B. A. Mamedov and
Z. Andiç Application of combined open shell
Hartree--Fock--Roothaan theory to
molecules using symmetrical one-range
addition theorems of Slater type
orbitals . . . . . . . . . . . . . . . . 295--304
Aleksandar Ili\'c and
Dragan Stevanovi\'c The Estrada index of chemical trees . . 305--314
A. A. Kosti and
Z. A. Anastassi and
T. E. Simos An optimized explicit Runge--Kutta
method with increased phase-lag order
for the numerical solution of the
Schrödinger equation and related problems 315--330
Ramon Carbó-Dorca Definition of norm coherent generalized
scalar products and quantum similarity 331--344
B. A. Mamedov and
E. Çopuro\uglu Calculation of three-center nuclear
attraction integral over Slater type
orbitals in molecular coordinate system
using Löwdin $ \alpha $-radial function
and Guseinov's two-center charge density
expansion formulae . . . . . . . . . . . 345--353
B. A. Mamedov and
E. Çopuro\uglu Erratum: Calculation of three-center
nuclear attraction integral over Slater
type orbitals in molecular coordinate
system using Löwdin $ \alpha $-radial
function and Guseinov's two-center
charge density expansion formulae . . . 354--354
Andrey A. Toropov and
Alla P. Toropova and
Emilio Benfenati and
Danuta Leszczynska and
Jerzy Leszczynski Use of the international chemical
identifier for constructing QSPR-model
of normal boiling points of acyclic
carbonyl substances . . . . . . . . . . 355--369
J. Dabulyte-Bagdonaviciene and
F. Ivanauskas The comparison of two electrochemical
process models involving chemical steps 370--383
I. I. Guseinov Expansion formulae for two-center charge
densities of integer and noninteger $n$
generalized exponential type orbitals
applied to evaluation of multicenter
multielectron integrals . . . . . . . . 384--390
I. I. Guseinov Combined theory of two- and
four-component complete orthonormal sets
of spinor wave functions and Slater type
spinor orbitals in position, momentum
and four-dimensional spaces . . . . . . 391--402
J. William Helton and
Vitaly Katsnelson and
Igor Klep Sign patterns for chemical reaction
networks . . . . . . . . . . . . . . . . 403--429
Dainius Simelevicius and
Romas Baronas Computational modelling of amperometric
biosensors in the case of substrate and
product inhibition . . . . . . . . . . . 430--445
G. Belov On linear programming approach for the
calculation of chemical equilibrium in
complex thermodynamic systems . . . . . 446--456
Weiling Yang and
Fuji Zhang and
Douglas J. Klein Benzenoid links . . . . . . . . . . . . 457--476
Gholamhossein Fath-Tabar and
Boris Furtula and
Ivan Gutman A new geometric-arithmetic index . . . . 477--486
Laszlo Tarko and
Mihai V. Putz On electronegativity and chemical
hardness relationships with aromaticity 487--495
Shouliu Wei and
Xiaoling Ke Elementary components of essentially
disconnected polyomino graphs . . . . . 496--504
Thomas A. Niehaus and
N. H. March and
S. Suhai Correlated and idempotent Dirac
first-order density matrices with
identical diagonal Fermion density: a
route to extract a one-body potential
energy in TDDFT . . . . . . . . . . . . 505--519
N. H. March and
Z. D. Zhang Statistical-mechanical models with
separable many-body interactions:
especially partition functions and
thermodynamic consequences . . . . . . . 520--538
Hale Yilmaz and
Dogan Demirhan and
Fevzi Büyükkiliç Solution of the Schrödinger equation for
two $q$-deformed potentials by the SWKB
method . . . . . . . . . . . . . . . . . 539--547
Ramon Carbó-Dorca A monodimensional scientific performance
measure: the $h$ index, can be
substituted by simple multidimensional
descriptors? . . . . . . . . . . . . . . 548--550
Gábor Szederkényi Computing sparse and dense realizations
of reaction kinetic systems . . . . . . 551--568
Richard K. F. Lee and
Barry J. Cox and
James M. Hill Silicon nanotubes with distinct bond
lengths . . . . . . . . . . . . . . . . 569--589
Jean-Joseph Max and
Camille Chapados Infrared transmission equations in a
five media system: gas and liquid . . . 590--625
Victor A. Nicholson Protein folding invariants . . . . . . . 626--635
A. G. de Sousa and
A. B. F. da Silva and
V. S. Bagnato The effect of the negative coupling
parameter on the spectrum of a trapped
Bose gas . . . . . . . . . . . . . . . . 636--646
A. A. Toropov and
A. P. Toropova and
E. Benfenati and
D. Leszczynska and
J. Leszczynski QSAR analysis of
1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors 647--666
Roman F. Nalewajski Use of non-additive information measures
in exploring molecular electronic
structure: Stockholder bonded atoms and
role of kinetic energy in the chemical
bond . . . . . . . . . . . . . . . . . . 667--691
Roman F. Nalewajski Many-orbital probabilities and their
entropy/information descriptors in
orbital communication theory of the
chemical bond . . . . . . . . . . . . . 692--708
Roman F. Nalewajski Additive and non-additive information
channels in orbital communication theory
of the chemical bond . . . . . . . . . . 709--738
Siyuan Wang and
Xuncheng Huang and
Lemin Zhu and
Minaya Villasana Hopf bifurcation and multiple limit
cycles in bio-chemical reaction of the
morphogenesis process . . . . . . . . . 739--749
Chang Hyeong Lee and
Roger Lui A reduction method for multiple time
scale stochastic reaction networks with
non-unique equilibrium probability . . . 750--770
Frantisek Kardos and
Matjaz Krnc and
Borut Luzar and
Riste Skrekovski Cyclic $7$-edge-cuts in fullerene graphs 771--789
S. O. Ajadi and
O. Nave Approximate critical conditions in
thermal explosion theory for a two-step
kinetic model . . . . . . . . . . . . . 790--807
Roman F. Nalewajski Entropy/information coupling between
orbital-communications in molecular
subsystems . . . . . . . . . . . . . . . 808--832
Yan Yuan and
Bo Zhou and
Nenad Trinajsti\'c On geometric-arithmetic index . . . . . 833--841
Zhibin Du and
Bo Zhou and
Nenad Trinajsti\'c Minimum sum-connectivity indices of
trees and unicyclic graphs of a given
matching number . . . . . . . . . . . . 842--855
Shigeru Arimoto Proof of the Fukui conjecture via
resolution of singularities and related
methods: III . . . . . . . . . . . . . . 856--870
A. Konguetsof A new two-step hybrid method for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 871--890
Milan Meloun and
Sylva Bordovská and
Karel Kupka Outliers detection in the statistical
accuracy test of a p$ K_a $ prediction 891--909
J. J. Omiste and
R. J. Yáñez and
J. S. Dehesa Information-theoretic properties of the
half-line Coulomb potential . . . . . . 911--928
J. P. Killingbeck and
G. Jolicard The Niblack--Nigam iterative method
revisited . . . . . . . . . . . . . . . 929--936
Wen-Huan Wang and
Li-Ying Kang Ordering of the trees by minimal
energies . . . . . . . . . . . . . . . . 937--958
V. I. Yukalov and
E. P. Yukalova and
S. Gluzman Extrapolation and interpolation of
asymptotic series by self-similar
approximants . . . . . . . . . . . . . . 959--983
Teik-Cheng Lim Modification of Morse potential in
conventional force fields for applying
FPDP parameters . . . . . . . . . . . . 984--989
Mario N. Berberan-Santos and
Evgeny N. Bodunov and
Lionello Pogliani On the barometric formula inside the
Earth . . . . . . . . . . . . . . . . . 990--1004
Vesselin Petrov and
Fernando Pina Analytical resolution of the reaction
rates of flavylium network by Laplace
transform . . . . . . . . . . . . . . . 1005--1026
John P. Killingbeck and
Alain Grosjean A Gauss elimination method for
resonances . . . . . . . . . . . . . . . 1027--1037
E. Urdiales and
Vladimir A. Volpert Frontal polymerization with encapsulated
monomer . . . . . . . . . . . . . . . . 1038--1053
Huanmin Yao New algorithm for the numerical solution
of the integro-differential equation
with an integral boundary condition . . 1054--1067
Roman F. Nalewajski $N$-dependence of electronic energies in
atoms and molecules: Mulliken and
exponential interpolations . . . . . . . 1068--1076
Chern Chuang and
Bih-Yaw Jin Classification of hypothetical doubly
and triply periodic porous graphitic
structures by tilings of neck-like units 1077--1084
Gábor Pongor and
János E\Hori and
János Rohonczy and
Zsuzsanna Kolos Direct inversion in the spectral
subspace: A novel method for
quantitative and qualitative analysis of
chemical mixtures . . . . . . . . . . . 1085--1105
Gábor Lente The connection between the second law of
thermodynamics and the principle of
microscopic reversibility . . . . . . . 1106--1111
Jie Zheng The general connectivity indices of
catacondensed hexagonal systems . . . . 1112--1120
Jean-Sébastien Sereni and
Matej Stehlík On the sextet polynomial of fullerenes 1121--1128
Yanqiu Liu and
Yusen Zhang A new method for analyzing H5N1 avian
influenza virus . . . . . . . . . . . . 1129--1144
Andrej Vodopivec and
Forrest H. Kaatz and
Bohan Mohar Topographical distance matrices for
porous arrays . . . . . . . . . . . . . 1145--1153
Lili Lu Optimal inputs and sensitivities for
parameter estimation in bioreactors . . 1154--1176
Alexandru T. Balaban Nonconvex polyhedra by repeated
truncation of semiregular polyhedra . . 1177--1183
Mário N. Berberan-Santos Mathematical basis of the integral
formalism of chemical kinetics. Compact
representation of the general solution
of the first-order linear differential
equation . . . . . . . . . . . . . . . . 1184--1188
Zhong Zhao and
Lansun Chen Dynamic analysis of lactic acid
fermentation with impulsive input . . . 1189--1208
D. J. Klein Centrality measure in graphs . . . . . . 1209--1223
Zhong Zhao and
Li Yang and
Lansun Chen Impulsive state feedback control of the
microorganism culture in a turbidostat 1224--1239
I. I. Guseinov Evaluation of intermolecular interaction
energy using one-range addition theorems
for $ \psi^\alpha $-ETO and
Coulomb--Yukawa like correlated
interaction potentials with integer and
noninteger indices . . . . . . . . . . . 1240--1247
Alemdar Hasanov and
Burhan Pektas and
Umit Kadiroglu An analysis of nonlinear ion transport
problem including arbitrary valences of
oxidized and reduced species . . . . . . 1248--1262
Tahir Ahmad and
Sabariah Baharun and
Khairil Anuar Arshad Modeling a clinical incineration process
using fuzzy autocatalytic set . . . . . 1263--1273
Inbal Tuvi-Arad and
David Avnir Determining symmetry changes during a
chemical reaction: the case of diazene
isomerization . . . . . . . . . . . . . 1274--1286
Peter H. Sellers Torsion in biochemical reaction networks 1287--1302
Ivan Gutman Theory of the PCP effect and related
phenomena . . . . . . . . . . . . . . . 1303--1312
M. L. Glasser and
N. H. March and
L. M. Nieto Exchange energy for two closed shells
generated by a bare Coulomb potential
energy $ - Z e^2 / r $ in the limit of
large $Z$, in two dimensions . . . . . . 1313--1322
Nejla Altay and
Metin Demiralp Numerical solution of ordinary
differential equations by
Fluctuationlessness theorem . . . . . . 1323--1343
Ramón-Alain Miranda-Quintana and
Roberto Cruz-Rodes and
Edelsys Codorniu-Hernandez and
Alfo José Batista-Leyva Formal theory of the comparative
relations: its application to the study
of quantum similarity and dissimilarity
measures and indices . . . . . . . . . . 1344--1365
Dzevad Belki\'c Review of theories on ionization in fast
ion--atom collisions with prospects for
applications to hadron therapy . . . . . 1366--1419
Dzevad Belki\'c Review of theories on double electron
capture in fast ion--atom collisions . . 1420--1467
M. L. Strekalov A treatment of the torsional wave
equation with an internal rotation
constant depending on a torsional angle
via point canonical transformation . . . 1468--1475
Delia Maria Gligor and
Mihaela Ligia Unguresan Numerical modelling and simulation of
Laviron treatment for poly-phenothiazine
derivative-modified glassy carbon
electrodes . . . . . . . . . . . . . . . 1476--1482
Andrej Vodopivec and
Forrest H. Kaatz and
Bojan Mohar Erratum to: Topographical distance
matrices for porous arrays . . . . . . . 1483--1483
J. Vigo-Aguiar and
E. J. Brändas Mathematical and computational tools in
theoretical chemistry . . . . . . . . . 1--2
P. Alonso and
J. Delgado and
R. Gallego and
J. M. Peña Neville elimination: an efficient
algorithm with application to chemistry 3--20
M. Ángeles Pérez-García Shape analysis of clusterized neutron
rich matter . . . . . . . . . . . . . . 21--27
L. Bayón and
J. M. Grau and
M. M. Ruiz and
P. M. Suárez Initial guess of the solution of dynamic
optimization of chemical processes . . . 28--37
Higinio Ramos and
J. Vigo-Aguiar and
S. Natesan and
R. García-Rubio and
M. A. Queiruga Numerical solution of nonlinear
singularly perturbed problems on
nonuniform meshes by using a
non-standard algorithm . . . . . . . . . 38--54
M. Rizea Exponential fitting method for the
time-dependent Schrödinger equation . . . 55--65
Juan Luis García Guirao and
Marek Lampart Positive entropy of a coupled lattice
system related with
Belusov--Zhabotinskii reaction . . . . . 66--71
G. Ala and
E. Francomano and
A. Spagnuolo and
A. Tortorici A meshless approach for electromagnetic
simulation of metallic carbon nanotubes 72--77
Luca M. Ghiringhelli and
Luigi Delle Site and
Ricardo A. Mosna and
I. P. Hamilton Information-theoretic approach to
kinetic-energy functionals: the nearly
uniform electron gas . . . . . . . . . . 78--82
F. den Hollander and
N. Pétrélis A mathematical model for a copolymer in
an emulsion . . . . . . . . . . . . . . 83--94
Pedro Alonso and
Ian P. Hamilton and
J. Vigo-Aguiar Mathematical and computational methods
with applications in chemistry and
physics . . . . . . . . . . . . . . . . 95--97
Higinio Ramos and
R. García-Rubio Numerical solution of nonlinear
singularly perturbed problems by using a
non-standard algorithm on variable
stepsize implementation (CMMSE-2009) . . 98--108
Guadalupe López Laurrabaquio and
M. Begoña Torres and
Eva. M. Fernández and
L. Carlos Balbás Trends in the formation of aggregates
and crystals from M@Si$_{16}$ clusters:
a study from first principle
calculations . . . . . . . . . . . . . . 109--117
Ramón Escobedo and
Luis A. Fernández Optimal control of chemical birth and
growth processes in a deterministic
model . . . . . . . . . . . . . . . . . 118--127
G. Di Blasi and
E. Francomano and
A. Tortorici and
E. Toscano Exploiting numerical behaviors in SPH 128--136
Violeta Yeguas and
Gloria Inés Cárdenas-Jirón and
María Isabel Menéndez and
Ramón López A computational study on the
stability-aromaticity correlation of
triply $N$-confused porphyrins: CMMSE-09 137--144
Pedro M. Lima and
Luisa Morgado Numerical modeling of oxygen diffusion
in cells with Michaelis--Menten uptake
kinetics . . . . . . . . . . . . . . . . 145--158
Juan Luis García Guirao and
Marek Lampart Chaos of a coupled lattice system
related with the Belusov--Zhabotinskii
reaction . . . . . . . . . . . . . . . . 159--164
M. A. Rey-Ronco and
T. Alonso-Sánchez and
M. P. Castro-García Mathematical study to improve the
sensitivity in the neutron activation
analysis of fluorspar . . . . . . . . . 165--174
Mário N. Berberan-Santos Green's function method and the
first-order linear differential equation 175--178
A. Meena and
A. Eswari and
L. Rajendran Mathematical modelling of enzyme
kinetics reaction mechanisms and
analytical solutions of non-linear
reaction equations . . . . . . . . . . . 179--186
Xuezhuang Zhao and
Zhenfeng Shang and
Zucheng Li and
Xiufang Xu and
Guichang Wang and
Ruifang Li and
Yun Li Approximate symmetry characteristics
using fuzzy-subset theory study for
chiral transitions of
allene-1,3,-dihalides . . . . . . . . . 187--223
A. Konguetsof Two-step high order hybrid explicit
method for the numerical solution of the
Schrödinger equation . . . . . . . . . . 224--252
Sevda Üsküplü Altinbasak and
Metin Demiralp Solutions to linear matrix ordinary
differential equations via minimal,
regular, and excessive space extension
based universalization . . . . . . . . . 253--265
Sevda Üsküplü Altinbasak and
Metin Demiralp Solutions to linear matrix ordinary
differential equations via minimal,
regular, and excessive space extension
based universalization . . . . . . . . . 266--286
Thomas G. Kristensen Transforming Tanimoto queries on real
valued vectors to range queries in
Euclidian space . . . . . . . . . . . . 287--289
Nikolaos Kazantzis and
Vasiliki Kazantzi and
Emmanuel G. Christodoulou On aspects of the dynamic behavior of
persistent chemicals in a multimedia
environment related to exposure-based
hazard assessment . . . . . . . . . . . 290--304
Utz-Uwe Haus and
Raymond Hemmecke Decomposition of reaction networks: the
initial phase of the permanganate/oxalic
acid reaction . . . . . . . . . . . . . 305--312
Jerry Ray Dias Structure/formula informatics of
isomeric sets of
fluoranthenoid/fluorenoid and indacenoid
hydrocarbons . . . . . . . . . . . . . . 313--329
Chun Li and
Zhengxing Li and
Xiaoqi Zheng and
Hong Ma and
Xiaoqing Yu A generalization of Lempel--Ziv
complexity and its application to the
comparison of protein sequences . . . . 330--338
Alberto d'Onofrio Uniqueness and global attractivity of
glycolytic oscillations suggested by
Selkov's model . . . . . . . . . . . . . 339--346
Jose Luis Muñoz-Muñoz and
Francisco Garcia-Molina and
Ramón Varon and
Jose Tudela and
Francisco Garcia-Cánovas and
Jose N. Rodríguez-López New features of the steady-state rate
related with the initial concentration
of substrate in the diphenolase and
monophenolase activities of tyrosinase 347--362
Teik-Cheng Lim Application of Kihara parameters in
conventional molecular force fields . . 363--369
Boris Furtula and
Ante Graovac and
Damir Vukicevi\'c Augmented Zagreb index . . . . . . . . . 370--380
David R. Gibson and
Hari Pulapaka A fast algorithm and software for
analysis of FT--ICR data . . . . . . . . 381--394
Damir Vukicevi\'c and
Marin Bralo and
Ana Klari\'c and
Antonija Markovina and
Dina Spahija and
Ana Tadi\'c and
Ana Zili\'c One-two descriptor . . . . . . . . . . . 395--400
Guang Hu and
Wen-Yuan Qiu and
Xiao-Sheng Cheng and
Shu-Ya Liu The complexity of Platonic and
Archimedean polyhedral links . . . . . . 401--412
Alemdar Hasanov Identification of unknown diffusion and
convection coefficients in ion transport
problems from flux data: an analytical
approach . . . . . . . . . . . . . . . . 413--423
Dongfang Zhang On the unimolecular elimination of
gas-phase iodine monobromide following
excitation in the visible wavelength
region . . . . . . . . . . . . . . . . . 424--438
Shu-Ya Liu and
Xiao-Sheng Cheng and
Heping Zhang and
Wen-Yuan Qiu The architecture of polyhedral links and
their HOMFLY polynomials . . . . . . . . 439--456
B. Barabás and
J. Tóth and
G. Pályi Stochastic aspects of asymmetric
autocatalysis and absolute asymmetric
synthesis . . . . . . . . . . . . . . . 457--489
Alemdar Hasanov Identification of unknown diffusion
coefficient in pure diffusive linear
model of chronoamperometry. I. The
theory . . . . . . . . . . . . . . . . . 491--507
Alemdar Hasanov and
Burhan Pektas Identification of unknown diffusion
coefficient in pure diffusive linear
model of chronoamperometry. II.
Numerical implementation . . . . . . . . 508--520
R. Natarajan and
R. Jayalakshmi and
M. Vivekanandan Numerical characterization of DNA
sequences: connectivity type indices
derived from DNA line graphs . . . . . . 521--529
G. Milani and
F. Milani A new simple numerical model based on
experimental scorch curve data fitting
for the interpretation of sulphur
vulcanization . . . . . . . . . . . . . 530--557
M. B. A. Mansour Traveling wave patterns in nonlinear
reaction-diffusion equations . . . . . . 558--565
Adrian-Mihail Stadler Molecular geometry and conformation:
mathematical relations between
intra-molecular distances and
conformation in Fréchet-type dendrimers
and dendrons . . . . . . . . . . . . . . 566--582
Rundan Xing and
Bo Zhou and
Nenad Trinajsti\'c Sum-connectivity index of molecular
trees . . . . . . . . . . . . . . . . . 583--591
P. L. Dammig Quiña and
V. E. Pastor and
I. M. Irurzun and
E. E. Mola Configurational degeneracy of a set of
dipoles in a quasi-two-dimensional
system . . . . . . . . . . . . . . . . . 592--600
Hassan Safouhi Integrals of the paramagnetic
contribution in the relativistic
calculation of the shielding tensor . . 601--616
J. Masiá-Pérez and
J. Escribano and
E. Valero and
E. Arribas and
M. García-Moreno and
J. L. Muñoz-Muñoz and
R. Gómez-Ladrón de Guevara and
R. Varón A general model for non-autocatalytic
zymogen activation in the presence of
two different and mutually exclusive
inhibitors. I. Kinetic analysis . . . . 617--634
J. Masiá-Pérez and
J. Escribano and
E. Valero and
E. Arribas and
M. García-Moreno and
J. L. Muñoz-Muñoz and
R. Gómez-Ladrón de Guevara and
R. Varón A general model for non-autocatalytic
zymogen activation in the presence of
two different and mutually exclusive
inhibitors. II. Relative weight of
activation and inhibition processes . . 635--652
Wenjie Qin and
Zhijun Liu Asymptotic behaviors of a delay
difference system of plankton
allelopathy . . . . . . . . . . . . . . 653--675
Wai Chee Shiu and
Heping Zhang and
Saihua Liu Maximal resonance of cubic bipartite
polyhedral graphs . . . . . . . . . . . 676--686
A. G. de Sousa and
A. B. F. da Silva and
V. S. Bagnato One-dimensional trapped atoms: critical
coupling parameter and critical number
of particles . . . . . . . . . . . . . . 687--696
Zhibin Du and
Bo Zhou and
Nenad Trinajsti\'c Minimum general sum-connectivity index
of unicyclic graphs . . . . . . . . . . 697--703
Yi Cheng and
Yanchun Li and
Shi Yan and
Chuan Huang Deviation of activation energy caused by
neglecting a temperature term in Ozawa
Equation . . . . . . . . . . . . . . . . 704--713
Bo Zhou and
Nenad Trinajsti\'c Some properties of the reformulated
Zagreb indices . . . . . . . . . . . . . 714--719
Haitao Zhang and
Zaihang Zheng and
Xuejun Cui and
Hongyan Wang and
Mei Han Multi-scales association modeling of
membrane water resistance indexes . . . 720--732
Heping Zhang and
Dong Ye and
Yunrui Liu A combination of Clar number and Kekulé
count as an indicator of relative
stability of fullerene isomers of
C$_{60}$ . . . . . . . . . . . . . . . . 733--740
Nikolai A. Tikhonov Oscillations of the concentration during
sorption of amino acids on ion exchanger
grains . . . . . . . . . . . . . . . . . 741--751
R. F. Nalewajski Electronic-geometric coupling in model
reactive system . . . . . . . . . . . . 752--775
Shigeru Arimoto and
Mark Spivakovsky and
Keith F. Taylor and
Paul G. Mezey Proof of the Fukui conjecture via
resolution of singularities and related
methods. IV . . . . . . . . . . . . . . 776--790
Goong Chen and
Zhonghai Ding and
Chang-Shou Lin and
Dudley Herschbach and
Marlan O. Scully Variational justification of the
dimensional-scaling method in chemical
physics: the H-atom . . . . . . . . . . 791--811
I. I. Guseinov Expansion formulae for two-center charge
densities of integer and noninteger $n$
generalized exponential type orbitals
with hyperbolic cosine and their use in
evaluation of multicenter multielectron
integrals . . . . . . . . . . . . . . . 812--815
Michael J. Bucknum and
Bin Wen and
Eduardo A. Castro Trigohexagonite . . . . . . . . . . . . 816--826
Burcu Tunga and
Metin Demiralp The influence of the support functions
on the quality of enhanced multivariance
product representation . . . . . . . . . 827--840
A. K. Dutt Turing pattern amplitude equation for a
model glycolytic reaction-diffusion
system . . . . . . . . . . . . . . . . . 841--855
Alfred Huber A new time dependent approach for
solving electrochemical interfaces. Part
I: theoretical considerations using Lie
group analysis . . . . . . . . . . . . . 856--875
Min-Cang Zhang and
Bo An and
Huang-Fu Guo-Qing Exact solutions of a new Coulomb
ring-shaped potential . . . . . . . . . 876--882
S. Gluzman and
V. I. Yukalov Self-similar extrapolation from weak to
strong coupling . . . . . . . . . . . . 883--913
Ramon Carbó-Dorca and
Emili Besalú A Gaussian holographic theorem and the
projection of electronic density
functions into the surface of a sphere 914--924
Ibraheem Alolyan and
T. E. Simos High algebraic order methods with
vanished phase-lag and its first
derivative for the numerical solution of
the Schrödinger equation . . . . . . . . 925--958
Alla P. Toropova and
Andrey A. Toropov and
Emilio Benfenati and
Danuta Leszczynska and
Jerzy Leszczynski QSAR modeling of measured binding
affinity for fullerene-based HIV-1 PR
inhibitors by CORAL . . . . . . . . . . 959--987
Toshikatsu Koga and
Masahiro Sekiya Electron-pair radial density functions 988--1000
Víctor Delgado The Sherman equations as a nonlinear
Perron eigenvalue problem . . . . . . . 1001--1009
Genyuan Li and
Herschel Rabitz D-MORPH regression: application to
modeling with unknown parameters more
than observation data . . . . . . . . . 1010--1035
J. P. Killingbeck and
A. Lakhlifi A perturbation approach to finite
difference methods . . . . . . . . . . . 1036--1043
G. Hariharan and
K. Kannan Haar wavelet method for solving some
nonlinear Parabolic equations . . . . . 1044--1061
Miodrag Mateljevi\'c and
Vladimir Bozin and
Ivan Gutman Energy of a polynomial and the Coulson
integral formula . . . . . . . . . . . . 1062--1068
Piyali Ghosh and
Bholanath Mandal Characteristic polynomials of alternant
edge weighted linear chains with
subsequent application to some linear
poly ($p$-phenylene) graphs . . . . . . 1069--1091
Ibraheem Alolyan and
T. E. Simos Mulitstep methods with vanished
phase-lag and its first and second
derivatives for the numerical
integration of the Schrödinger equation 1092--1143
Guang Hu and
Wen-Yuan Qiu and
Xiao-Sheng Cheng and
Shu-Ya Liu Erratum to: The complexity of Platonic
and Archimedean polyhedral links . . . . 1144--1144
Stefan Varga On robust density fitting in molecules
and extended systems . . . . . . . . . . 1--5
Paul W. Ayers and
Ramon Carbó-Dorca The relationship between the eigenvalues
and eigenvectors of a similarity matrix
and its associated Carbó index matrix . . 6--11
Young Lee and
Donald J. Kouri and
David K. Hoffman Minimum uncertainty wavelets in
non-relativistic super-symmetric quantum
mechanics . . . . . . . . . . . . . . . 12--34
Tomislav P. Zivkovi\'c Exact treatment of generalized
modifications of finite-dimensional
systems by the LRM approach . . . . . . 35--78
S. Jablan and
Lj. Radovi\'c and
R. Sazdanovi\'c Tutte and Jones polynomials of links,
polyominoes and graphical recombination
patterns . . . . . . . . . . . . . . . . 79--94
Shinsaku Fujita Theory of organic stereoisomerism in
harmony with molecular symmetry . . . . 95--162
M. M. Canedo and
J. L. González-Hernández KINMODEL (AGDC): a multipurpose
computational method for kinetic
treatment . . . . . . . . . . . . . . . 163--184
Subhash C. Basak and
D. Mills Quantitative structure-activity
relationship studies of boron-containing
dipeptide proteasome inhibitors using
calculated mathematical descriptors . . 185--200
B. A. Mamedov and
E. Çopuro\uglu Use of binomial coefficients in fast and
accurate calculation of Löwdin-alpha
radial functions . . . . . . . . . . . . 201--207
Juan R. Jeanniton Quantum transition state theory:
featuring ensemble pre-equilibrium
approximation . . . . . . . . . . . . . 208--240
M. L. Strekalov Building transition probabilities per
collision from transition rates per unit
time for finding the mean observable
quantities in the gas phase . . . . . . 241--250
Momchil Velkovsky and
Rachel Snider and
David E. Cliffel and
John P. Wikswo Modeling the measurements of cellular
fluxes in microbioreactor devices using
thin enzyme electrodes . . . . . . . . . 251--275
Anna Mozrzymas and
Bozenna Rózycka-Roszak Prediction of critical micelle
concentration of cationic surfactants
using connectivity indices . . . . . . . 276--289
I. I. Guseinov Evaluation of potential of electric
field produced by molecule using
symmetrical one-range addition theorems
for Coulomb--Yukawa like correlated
interaction potentials of integer and
noninteger indices . . . . . . . . . . . 290--295
Nicolas Champagnat and
Chris Chipot and
Erwan Faou Reconciling alternate methods for the
determination of charge distributions: a
probabilistic approach to
high-dimensional least-squares
approximations . . . . . . . . . . . . . 296--324
Minjie Zhang and
Shuchao Li On the zeroth-order general Randi\'c
index . . . . . . . . . . . . . . . . . 325--327
Brian Wesley Williams Alternate solutions for two particular
third order kinetic rate laws . . . . . 328--334
N. H. March and
A. Krishtal and
C. Van Alsenoy and
J. D. Talman Exchange energy density definitions from
the optimized exchange-force,
exemplified for non-relativistic Ne- and
Ar-like atomic ions in the limit of
large nuclear charge . . . . . . . . . . 335--341
Veerabahu Shanmugasundaram and
Gerald M. Maggiora Application of Shannon-like diversity
measures to cell-based chemistry spaces 342--355
Dante M. Lepore and
Carl Barratt and
Pauline M. Schwartz Computational models of chemical systems
inspired by Braess' paradox . . . . . . 356--370
Roman F. Nalewajski Through-space and through-bridge
components of chemical bonds . . . . . . 371--392
N. A. Baykara and
Ercan Gürvit and
Metin Demiralp The fluctuationlessness approach to the
numerical integration of functions with
a single variable by integrating Taylor
expansion with explicit remainder term 393--406
Aysegül Kursunlu and
Metin Demiralp A fluctuation removal based univariate
integration over prescribed nodes:
certain important aspects of one node
fluctuation free integration . . . . . . 407--427
Aysegül Kursunlu and
Metin Demiralp A fluctuation removal based univariate
integration over prescribed nodes . . . 428--443
Hui Gao and
Yan Fu Mean residence time of Markov processes
for particle transport in fluidized bed
reactors . . . . . . . . . . . . . . . . 444--456
G. Rahamathunissa and
P. Manisankar and
L. Rajendran and
K. Venugopal Modeling of nonlinear boundary value
problems in enzyme-catalyzed reaction
diffusion processes . . . . . . . . . . 457--474
Duangkamon Baowan and
Barry J. Cox and
James M. Hill Modelling the joining of nanocones and
nanotubes . . . . . . . . . . . . . . . 475--488
Liu Zhifang and
C. Rongsi The structure character of essentially
disconnected polyomino graphs . . . . . 489--506
Yaoxiong Wang and
Rebing Wu and
Xin Chen and
Yunjian Ge and
Junhui Shi and
Herschel Rabitz and
Feng Shuang Quantum state transformation by optimal
projective measurements . . . . . . . . 507--519
Nuri Ozalp and
Elgiz Bairamov Uniform convergence and computation of
the generalized exponential integrals 520--530
Alberto d'Onofrio Globally attractive oscillations in open
monosubstrate allosteric enzyme
reactions . . . . . . . . . . . . . . . 531--545
Roman F. Nalewajski Chemical bonds from through-bridge
orbital communications in prototype
molecular systems . . . . . . . . . . . 546--561
Dariusz Szczepanik and
Janusz Mrozek Entropic bond descriptors from separated
output-reduced communication channels in
atomic orbital resolution . . . . . . . 562--575
Necmettin Yildirim and
Jonathan K. Statz Response analysis in biochemical chain
reactions with negative feedforward and
feedbackward loops . . . . . . . . . . . 576--591
Roman F. Nalewajski Use of the bond-projected superposition
principle in determining the conditional
probabilities of orbital events in
molecular fragments . . . . . . . . . . 592--608
Ebru Ergun and
Elgiz Bairamov On the eigenvalues of a $3$ by $3$
non-Hermitian Hamiltonian . . . . . . . 609--617
Ramon Carbó-Dorca Logical Kronecker delta deconstruction
of the absolute value function and the
treatment of absolute deviations . . . . 619--624
Leon Cohen On the generalization of the
Edgeworth/Gram--Charlier series . . . . 625--628
N. A. Tikhonov and
M. G. Tokmachev Mathematical modelling of low-frequency
oscillations in solute transport by
diffusion through a membrane . . . . . . 629--642
Anirban Banerji and
Indira Ghosh Mathematical criteria to observe
mesoscopic emergence of protein
biochemical properties . . . . . . . . . 643--665
J. Chaves and
J. M. Barroso and
E. Besalú An iterative perturbation theory with a
Hamiltonian modifier . . . . . . . . . . 666--686
Nejla Altay and
Metin Demiralp A high dimensional model representation
based numerical method for solving
ordinary differential equations . . . . 687--710
Ibraheem Alolyan and
T. E. Simos A family of eight-step methods with
vanished phase-lag and its derivatives
for the numerical integration of the
Schrödinger equation . . . . . . . . . . 711--764
Ailin Qian and
Yan Li Optimal error bound and generalized
Tikhonov regularization for identifying
an unknown source in the heat equation 765--775
A. M. Bersani and
E. Bersani and
L. Mastroeni Modeling the action of drugs on cellular
enzymes by means of optimal control
techniques . . . . . . . . . . . . . . . 776--795
Hua-Jun Luo and
Jun-Zhi Wang and
Kun Zou QSAR study on cytotoxic activity
(against KB cells) of some hederagenin
diglycosides using support vector
regression . . . . . . . . . . . . . . . 796--805
Roman F. Nalewajski On interference of orbital
communications in molecular systems . . 806--815
Z. D. Zhang and
N. H. March Are the critical exponents for Anderson
localization due to disorder well
understood? . . . . . . . . . . . . . . 816--820
P. Cassam-Chena\"\i Rayleigh--Schrödinger perturbation theory
generalized to eigen-operators in
non-commutative rings . . . . . . . . . 821--835
R. Carbó-Dorca and
E. Besalú Mathematical aspects of the LCAO MO
first order density function (4): a
discussion on the connection of Taylor
series expansion of electronic density
(TSED) function with the holographic
electron density theorem (HEDT) and the
Hohenberg--Kohn theorem (HKT) . . . . . 836--842
Mathieu Dutour Sikiri\'c and
Patrick W. Fowler Cubic polyhedral Ramanujan graphs with
face size no larger than six . . . . . . 843--858
James D. Benson Stability analysis of several non-dilute
multiple solute transport equations . . 859--869
F. Calogero and
F. Leyvraz and
M. Sommacal Novel rate equations describing
isochronous chemical reactions . . . . . 870--879
Shigeru Arimoto Fundamental notions for the second
generation Fukui project and a
prototypal problem of the normed repeat
space and its super spaces . . . . . . . 880--893
Burcu Tunga and
Metin Demiralp Fluctuation free multivariate
integration based logarithmic HDMR in
multivariate function representation . . 894--909
Tomoki Imada and
Shunsuke Ota and
Hiroshi Nagamochi and
Tatsuya Akutsu Efficient enumeration of stereoisomers
of tree structured molecules using
dynamic programming . . . . . . . . . . 910--970
S. López-Rosa and
J. Montero and
P. Sánchez-Moreno and
J. Venegas and
J. S. Dehesa Position and momentum
information-theoretic measures of a
$D$-dimensional particle-in-a-box . . . 971--994
Romas Baronas and
Juozas Kulys and
Karolis Petrauskas and
Julija Razumiene Modelling carbon nanotube based
biosensor . . . . . . . . . . . . . . . 995--1010
I. I. Guseinov Unified treatment of complex and real
rotation-angular functions for
two-center overlap integrals over
arbitrary atomic orbitals . . . . . . . 1011--1013
Yelda Aygar and
Elgiz Bairamov Properties of the two-dimensional
exponential integral functions . . . . . 1014--1025
Hao Zheng and
Weimin Han On some discretization methods for
solving a linear matrix ordinary
differential equation . . . . . . . . . 1026--1041
Duangkamon Baowan and
Kittisak Chayantrakom and
Pairote Satiracoo and
Barry J. Cox Mathematical modelling for equilibrium
configurations of concentric gold
nanoparticles . . . . . . . . . . . . . 1042--1053
V. V. Gubernov and
A. V. Kolobov and
A. A. Polezhaev and
H. S. Sidhu Pulsating instabilities in the
Zeldovich--Liñán model . . . . . . . . . . 1054--1070
Balázs Szalkai and
István Szalkai Counting minimal reactions with specific
conditions in $ {\mathbb {R}^4} $ . . . 1071--1085
Teik-Cheng Lim Application of extended-Rydberg
parameters in general Morse potential
functions . . . . . . . . . . . . . . . 1086--1091
M. Alper Tunga A Matrix Based Indexing HDMR method for
multivariate data modelling . . . . . . 1092--1114
Thien Tran-Duc and
Ngamta Thamwattana and
James M. Hill Orientation of a benzene molecule inside
a carbon nanotube . . . . . . . . . . . 1115--1127
Canrong Tian Turing patterns created by
cross-diffusion for a Holling II and
Leslie--Gower type three species food
chain model . . . . . . . . . . . . . . 1128--1150
Mantas Puida and
Albertas Malinauskas and
Feliksas Ivanauskas Modeling of electrocatalysis at
conducting polymer modified electrodes:
nonlinear current-concentration profiles 1151--1162
Gábor Szederkényi and
Katalin M. Hangos Finding complex balanced and detailed
balanced realizations of chemical
reaction networks . . . . . . . . . . . 1163--1179
Teik-Cheng Lim Split series potential energy function 1180--1191
A. David Baker and
Mark D. Baker and
Christopher R. H. Hanusa Corner ion, edge-center ion, and
face-center ion Madelung expressions for
sodium chloride . . . . . . . . . . . . 1192--1198
Yun Li and
Shengkai Xing and
Xuezhuang Zhao and
Zhenfeng Shang and
Zunsheng Cai and
Xiufang Xu and
Guichang Wang and
Ruifang Li Fuzzy symmetries of two classes of
linear polyacene molecules . . . . . . . 1199--1216
Tamás Zoboki and
Péter R. Surján A stationary property of the APSG wave
function . . . . . . . . . . . . . . . . 1217--1225
Roman F. Nalewajski and
Piotr Gurdek On the implicit bond-dependency origins
of bridge interactions . . . . . . . . . 1226--1237
Douglas J. Klein and
Vladimir R. Rosenfeld Phased graphs and graph energies . . . . 1238--1244
Douglas J. Klein and
Vladimir R. Rosenfeld Phased cycles . . . . . . . . . . . . . 1245--1255
Douglas J. Klein and
Vladimir R. Rosenfeld Dinormal graphs . . . . . . . . . . . . 1256--1262
Matthew D. Johnston and
David Siegel Linear conjugacy of chemical reaction
networks . . . . . . . . . . . . . . . . 1263--1282
Z. D. Zhang and
N. H. March Temperature-time duality exemplified by
Ising magnets and quantum-chemical many
electron theory . . . . . . . . . . . . 1283--1290
Yuli Liu and
Paul W. Ayers Finding minimum energy reaction paths on
ab initio potential energy surfaces
using the fast marching method . . . . . 1291--1301
Axel Schulze-Halberg Two-dimensional Darboux transformations
for non-separable angular equations and
solvable non-central potentials . . . . 1302--1310
Guillermo Restrepo and
Douglas J. Klein Predicting densities of nitrocubanes
using partial orders . . . . . . . . . . 1311--1321
Gyula Tasi and
Dóra Barna Analytical and numerical computation of
error propagation of model parameters 1322--1329
A. Konguetsof A hybrid method with phase-lag and
derivatives equal to zero for the
numerical integration of the Schrödinger
equation . . . . . . . . . . . . . . . . 1330--1356
G. Milani and
F. Milani EPDM accelerated sulfur vulcanization: a
kinetic model based on a genetic
algorithm . . . . . . . . . . . . . . . 1357--1383
Christopher G. Jesudason I. Numerical nonlinear analysis:
differential methods and optimization
applied to chemical reaction rate
determination . . . . . . . . . . . . . 1384--1415
Hesam Sharifi Rational groups and integer-valued
characters of Thompson group Th . . . . 1416--1423
M. L. Senent Ab initio spectroscopic studies of
non-rigid molecules: an application to
acetic acid . . . . . . . . . . . . . . 1424--1435
Rados\law Szmytkowski On the derivative of the associated
Legendre function of the first kind of
integer order with respect to its degree
(with applications to the construction
of the associated Legendre function of
the second kind of integer degree and
order) . . . . . . . . . . . . . . . . . 1436--1477
Yujuan Huang and
Tianming Wang Phylogenetic analysis of DNA sequences
with a novel characteristic vector . . . 1479--1492
Parker Rogerson and
Gustavo A. Arteca Molecular size scaling in families of
protein native folds . . . . . . . . . . 1493--1506
Fadil Santosa and
Benjamin Weitz An inverse problem in reaction kinetics 1507--1520
Darius Baronas and
Feliksas Ivanauskas and
Romas Baronas Mechanisms controlling the sensitivity
of amperometric biosensors in flow
injection analysis systems . . . . . . . 1521--1534
M. G. Marmorino Eigenvalue lower bounds with Bazley's
special choice of an
infinite-dimensional subspace . . . . . 1535--1543
Guglielmo Monaco A novel derivation of collision theory
rate constants for a bimolecular
reaction . . . . . . . . . . . . . . . . 1544--1557
Luz Dary Mercado and
Ramon Carbó-Dorca Quantum similarity and discrete
representation of molecular sets . . . . 1558--1572
Evelina Gaidamauskaite and
Romas Baronas and
Juozas Kulys Modelling synergistic action of
laccase-based biosensor utilizing
simultaneous substrates conversion . . . 1573--1586
Yujun Yang and
Heping Zhang and
Douglas J. Klein New Nordhaus--Gaddum-type results for
the Kirchhoff index . . . . . . . . . . 1587--1598
A. I. Panin Polynomial approximations of electronic
wave functions . . . . . . . . . . . . . 1599--1623
J. R. Fernández and
M. C. Muñiz Numerical analysis of surfactant
dynamics at air-water interface using
the Henry isotherm . . . . . . . . . . . 1624--1645
Sanling Yuan and
Pan Li and
Yongli Song Delay induced oscillations in a
turbidostat with feedback control . . . 1646--1666
E. Arribas and
J. M. Villalba and
M. Garcia-Moreno and
M. L. Amo and
F. Garcia-Sevilla and
F. Garcia-Molina and
J. L. Muñoz-Muñoz and
R. Varon Characterization of unstable enzyme
systems which evolve according to a
three-exponential equation . . . . . . . 1667--1686
Amlan K. Roy Density functional calculation of
many-electron systems in Cartesian
coordinate grid . . . . . . . . . . . . 1687--1699
Shigeru Arimoto and
Mark Spivakovsky and
Eiji Yoshida and
Keith F. Taylor and
Paul G. Mezey Proof of the Fukui conjecture via
resolution of singularities and related
methods. V . . . . . . . . . . . . . . . 1700--1712
M. Uma Maheswari and
L. Rajendran Analytical solution of non-linear enzyme
reaction equations arising in
mathematical chemistry . . . . . . . . . 1713--1726
S. Thiagarajan and
A. Meena and
S. Anitha and
L. Rajendran Analytical expression of the
steady-state catalytic current of
mediated bioelectrocatalysis and the
application of He's Homotopy
perturbation method . . . . . . . . . . 1727--1740
S. Sánchez and
F. Casas and
A. Fernández New analytic approximations based on the
Magnus expansion . . . . . . . . . . . . 1741--1758
Milan Randi\'c and
Rok Orel On numerical characterization of
proteomics maps based on partitioning of
$2$-D maps into Voronoi regions . . . . 1759--1768
Emili Besalú and
Ramon Carbó-Dorca The general Gaussian product theorem . . 1769--1784
Hao Zheng and
Weimin Han On simplified spherical harmonics
equations for the radiative transfer
equation . . . . . . . . . . . . . . . . 1785--1797
László Varga and
Botond Szabó and
István Gy. Zsély and
András Zempléni and
Tamás Turányi Numerical investigation of the
uncertainty of Arrhenius parameters . . 1798--1809
Debajit Chakraborty and
Paul W. Ayers Failure of the Weizsäcker kinetic energy
functional for one-, two-, and
three-electron distribution functions 1810--1821
Debajit Chakraborty and
Paul W. Ayers Assessment of the March--Santamaria
kinetic energy pair-density functional 1822--1830
Metin Aktas Novel bound states treatment of the two
dimensional Schrödinger equation with
pseudocentral potentials plus
multiparameter noncentral potential . . 1831--1842
Ibraheem Alolyan and
T. E. Simos A family of ten-step methods with
vanished phase-lag and its first
derivative for the numerical solution of
the Schrödinger equation . . . . . . . . 1843--1888
Thorsten Rohwedder and
Reinhold Schneider An analysis for the DIIS acceleration
method used in quantum chemistry
calculations . . . . . . . . . . . . . . 1889--1914
Yuli Liu and
Steven K. Burger and
Paul W. Ayers Newton trajectories for finding
stationary points on molecular potential
energy surfaces . . . . . . . . . . . . 1915--1927
Helmut Harbrecht On analytical derivatives for geometry
optimization in the polarizable
continuum model . . . . . . . . . . . . 1928--1936
Chandrachur Das and
Kamal Bhattacharyya Construction of stationary quantum
states with targeted energies . . . . . 1937--1948
Carlos Baleizão and
Mário N. Berberan-Santos Enzyme kinetics with a twist . . . . . . 1949--1960
Mihail Barbosu and
Vasile Mioc and
Daniel Pasca and
Ferenc Szenkovits The two-body problem with generalized
Lennard-Jones potential . . . . . . . . 1961--1975
Jose Ailton Conceicao Bispo and
Carlos Francisco Sampaio Bonafe and
Volnei Brito de Souza and
João Batista de Almeida e Silva and
Giovani Brandao Mafra de Carvalho Extending the kinetic solution of the
classic Michaelis--Menten model of
enzyme action . . . . . . . . . . . . . 1976--1995
Burcu Tunga and
Metin Demiralp Constancy maximization based weight
optimization in high dimensional model
representation for multivariate
functions . . . . . . . . . . . . . . . 1996--2012
I. M. Bayanov and
R. Vanhaelst The numerical simulation of vanadium
RedOx flow batteries . . . . . . . . . . 2013--2031
Bijoy K. Dey Optimal non-linear dimension reduction
scheme for classical molecular dynamics 2032--2052
Xiao-Yan Gu and
Shi-Hai Dong Energy spectrum of the Manning--Rosen
potential including centrifugal term
solved by exact and proper quantization
rules . . . . . . . . . . . . . . . . . 2053--2062
Xian'an Jin and
Fuji Zhang The architecture and the Jones
polynomial of polyhedral links . . . . . 2063--2088
Ying Liu and
Bihui Liu and
Yue Liu and
Michael G. B. Drew Correlations between two sets of angular
relation equations . . . . . . . . . . . 2089--2108
Ramon Carbó-Dorca Quantum similarity, volume functions and
generalized Carbó indices . . . . . . . . 2109--2115
Gilles Gnacadja Reachability, persistence, and
constructive chemical reaction networks
(part I): reachability approach to the
persistence of chemical reaction
networks . . . . . . . . . . . . . . . . 2117--2136
Gilles Gnacadja Reachability, persistence, and
constructive chemical reaction networks
(part II): a formalism for species
composition in chemical reaction network
theory and application to persistence 2137--2157
Gilles Gnacadja Reachability, persistence, and
constructive chemical reaction networks
(part III): a mathematical formalism for
binary enzymatic networks and
application to persistence . . . . . . . 2158--2176
H. Hogreve Rigorous energy bounds for two-electron
systems . . . . . . . . . . . . . . . . 2177--2189
Yue Chan and
James M. Hill Dynamics of benzene molecules situated
in metal-organic frameworks . . . . . . 2190--2209
M. Falati and
G. Hojjati Integration of chemical stiff ODEs using
exponential propagation method . . . . . 2210--2230
E. Besalú and
R. Carbó-Dorca $n$-Dimensional Euclidean space Gaussian
enfoldment . . . . . . . . . . . . . . . 2231--2243
Ramon Carbó-Dorca and
Emili Besalú Geometry of $n$-dimensional Euclidean
space Gaussian enfoldments . . . . . . . 2244--2249
Slavik Jablan and
Ljiljana Radovi\'c and
Radmila Sazdanovi\'c Nonplanar graphs derived from Gauss
codes of virtual knots and links . . . . 2250--2267
N. H. March and
Á. Nagy Scaling of some chemical properties of
tetrahedral and octahedral molecules
plus almost spherical C and B cages . . 2268--2274
David F. Anderson Boundedness of trajectories for weakly
reversible, single linkage class
reaction systems . . . . . . . . . . . . 2275--2290
D. Baowan and
N. Thamwattana Modelling adsorption of a water molecule
into various pore structures of silica
gel . . . . . . . . . . . . . . . . . . 2291--2307
Roman F. Nalewajski Entropy/information descriptors of the
chemical bond revisited . . . . . . . . 2308--2329
Laszlo Tarko A new manner to use application of
Shannon Entropy in similarity
computation . . . . . . . . . . . . . . 2330--2344
Dorota Bieli\'nska-Waz Graphical and numerical representations
of DNA sequences: statistical aspects of
similarity . . . . . . . . . . . . . . . 2345--2407
Dzevad Belki\'c and
Karen Belki\'c The potential for practical improvements
in cancer diagnostics by
mathematically-optimized magnetic
resonance spectroscopy . . . . . . . . . 2408--2440
Utz-Uwe Haus and
Raymond Hemmecke and
Sebastian Pokutta Reconstructing biochemical cluster
networks . . . . . . . . . . . . . . . . 2441--2456
María Belén Ruiz Evaluation of Hylleraas--CI atomic
integrals. III. Two-electron kinetic
energy integrals . . . . . . . . . . . . 2457--2485
T. E. Simos A two-step method with vanished
phase-lag and its first two derivatives
for the numerical solution of the
Schrödinger equation . . . . . . . . . . 2486--2518
Dávid Csercsik and
Gábor Szederkényi and
Katalin M. Hangos Parametric uniqueness of deficiency zero
reaction networks . . . . . . . . . . . 1--8
Sharmistha Dhatt and
Kamal Bhattacharyya Infinite square well with a sinusoidal
bottom: a candidate for the Klauder
phenomenon? . . . . . . . . . . . . . . 9--16
Ernst Joachim Weniger On the mathematical nature of Guseinov's
rearranged one-range addition theorems
for Slater-type functions . . . . . . . 17--81
Suraju Olusegun Ajadi Thermal explosion characteristics in a
reduced kinetics model . . . . . . . . . 82--98
Genyuan Li and
Herschel Rabitz General formulation of HDMR component
functions with independent and
correlated variables . . . . . . . . . . 99--130
Xiaoling Ke A lower bound on the number of
elementary components of essentially
disconnected generalized polyomino
graphs . . . . . . . . . . . . . . . . . 131--140
V. Skakauskas and
P. Katauskis Numerical study of the kinetics of
unimolecular heterogeneous reactions
onto planar surfaces . . . . . . . . . . 141--154
Raffaele D'Ambrosio and
Elena Esposito and
Beatrice Paternoster Parameter estimation in exponentially
fitted hybrid methods for second order
differential problems . . . . . . . . . 155--168
Parker Rogerson and
Gustavo A. Arteca Size scaling behaviour in protein
domains belonging to the all-$ \alpha $,
all-$ \beta $, $ \alpha / \beta $, and $
\alpha + \beta $ folding classes . . . . 169--186
Mathieu Kessler and
José Pérez Equivalence properties of the Cremer &
Pople puckering coordinates for
$N$-membered rings . . . . . . . . . . . 187--209
Ramon Carbó-Dorca and
Emili Besalú Shells, point cloud huts, generalized
scalar products, cosines and similarity
tensor representations in vector
semispaces . . . . . . . . . . . . . . . 210--219
Nils A. Baas and
Nadrian C. Seeman On the chemical synthesis of new
topological structures . . . . . . . . . 220--232
H. H. Corzo and
H. G. Laguna and
R. P. Sagar Localization-delocalization phenomena in
a cyclic box . . . . . . . . . . . . . . 233--248
Tomotaka Miyazawa and
Munehiro Aratake and
Susumu Onaka Superspherical-shape approximation to
describe the morphology of small
crystalline particles having
near-polyhedral shapes with round edges 249--260
Rui Yang and
Heping Zhang Hexagonal resonance of (3,6)-fullerenes 261--273
Matthew D. Johnston and
David Siegel and
Gábor Szederkényi A linear programming approach to weak
reversibility and linear conjugacy of
chemical reaction networks . . . . . . . 274--288
M. E. Kanal and
N. A. Baykara and
M. Demiralp Theory and algorithm of the inversion
method for pentadiagonal matrices . . . 289--299
Duangkamon Baowan Modelling of carbon dioxide: methane
separation using titanium dioxide
nanotubes . . . . . . . . . . . . . . . 300--309
Jesús Vigo-Aguiar and
Juan L. G. Guirao Advances in computational and
mathematical chemistry . . . . . . . . . 311--312
Ramón Escobedo and
Luis A. Fernández Optimal cooling strategies in polymer
crystallization . . . . . . . . . . . . 313--324
M. A. Rey-Ronco and
T. Alonso-Sánchez and
M. P. Castro-García Modeling of neutron activation process
with americium beryllium source.
Application to the activation of
fluorspar samples . . . . . . . . . . . 325--334
Alberto Maria Bersani and
Guido Dell'Acqua Is there anything left to say on enzyme
kinetic constants and quasi-steady state
approximation? . . . . . . . . . . . . . 335--344
P. Alonso and
R. Cortina and
J. Ranilla and
A. M. Vidal An efficient and scalable block parallel
algorithm of Neville elimination as a
tool for the CMB maps problem . . . . . 345--358
Raquel Cumeras and
Isabel Gr\`acia and
Eduard Figueras and
Luis Fonseca and
Joaquin Santander and
Marc Salleras and
Carlos Calaza and
Neus Sabaté and
Carles Cané Modelling a P-FAIMS with multiphysics
FEM . . . . . . . . . . . . . . . . . . 359--373
Juan Luis García Guirao and
María T. de Bustos Dynamics of pseudo-radioactive chemical
products via sampling theory . . . . . . 374--378
Jesús Vigo-Aguiar and
Ian Hamilton and
Stephen K. Gray Computer science and mathematics for
chemistry-related applications . . . . . 379--380
B. Cantó and
S. C. Cardona and
C. Coll and
J. Navarro-Laboulais and
E. Sánchez Dynamic optimization of a gas-liquid
reactor . . . . . . . . . . . . . . . . 381--393
T. Alonso-Sánchez and
M. A. Rey-Ronco and
M. P. Castro-García and
F. J. Carnero-Rodríguez Design for an asymmetrical cyclic
neutron activation process for
determining fluorite grade in fluorspar
concentrate . . . . . . . . . . . . . . 394--409
P. Alonso and
F. Argüeso and
R. Cortina and
J. Ranilla and
A. M. Vidal Detecting point sources in CMB maps
using an efficient parallel algorithm 410--420
Timo Strunk and
Moritz Wolf and
Wolfgang Wenzel Peptide structure prediction using
distributed volunteer computing networks 421--428
José R. Fernández and
María del Carmen Muñiz and
Cristina Núñez Numerical behavior of a linear mixed
kinetic-diffusion model for surfactant
adsorption at the air-water interface 429--438
Patrick Cassam-Chena\"\i Guest editorial . . . . . . . . . . . . 439--439
Kurusch Ebrahimi-Fard and
José M. Gracia-Bondía Harmonium as a laboratory for
mathematical chemistry . . . . . . . . . 440--454
Brian Weiner Generalized $P$, $Q$ and $G$ conditions 455--491
Carmela Valdemoro and
Diego R. Alcoba and
Ofelia B. Oña and
Luis M. Tel and
Encarnación Pérez-Romero Combining the $G$-particle-hole
hypervirial equation and the Hermitian
operator method to study electronic
excitations and de-excitations . . . . . 492--509
Grzegorz Pestka and
Miros\law Bylicki and
Jacek Karwowski Geminals in Dirac--Coulomb Hamiltonian
eigenvalue problem . . . . . . . . . . . 510--533
Péter R. Surján and
Ágnes Szabados and
Péter Jeszenszki and
Tamás Zoboki Strongly orthogonal geminals:
size-extensive and variational reference
states . . . . . . . . . . . . . . . . . 534--551
Christian Brouder and
Frédéric Patras Nonlocal, noncommutative diagrammatics
and the linked cluster theorems . . . . 552--576
Roberto Marquardt Non linear adjustments with external
conditions . . . . . . . . . . . . . . . 577--587
Claire Rist and
Alexandre Faure A Monte Carlo error estimator for the
expansion of rigid-rotor potential
energy surfaces . . . . . . . . . . . . 588--601
Raoul Bourquin and
Vasile Gradinaru and
George A. Hagedorn Non-adiabatic transitions near avoided
crossings: theory and numerics . . . . . 602--619
Clotilde Fermanian-Kammerer and
Caroline Lasser Single switch surface hopping for
molecular quantum dynamics . . . . . . . 620--635
Viktor Szalay and
Tamás Szidarovszky and
Gábor Czakó and
Attila G. Császár A paradox of grid-based representation
techniques: accurate eigenvalues from
inaccurate matrix elements . . . . . . . 636--651
P. Cassam-Chena\"\i and
A. Ilmane Frequently asked questions on the mean
field configuration interaction method.
I --- Distinguishable degrees of freedom 652--667
Akitomo Tachibana General relativistic symmetry of
electron spin torque . . . . . . . . . . 669--688
Weimin Han and
Joseph A. Eichholz and
Ge Wang On a family of differential
approximations of the radiative transfer
equation . . . . . . . . . . . . . . . . 689--702
Izabella Irsai and
Cornelia Majdik and
Alexandru Lupan and
Radu Silaghi-Dumitrescu Secondary structure elements in
polylactic acid models . . . . . . . . . 703--733
Ramon Carbó-Dorca Scaled Euclidian distances: a general
dissimilarity index with a suitably
defined geometrical foundation . . . . . 734--740
Ramon Carbó-Dorca Symmetrical overlap transformations of
function basis sets: the LCAO MO and
quantum similarity practical cases . . . 741--751
Banghe Li and
Bo Li and
Yuefeng Shen An improved method to measure all rate
constants in the simplest enzyme
kinetics model . . . . . . . . . . . . . 752--764
Les\law K. Bieniasz Automatic simulation of electrochemical
transients by the adaptive Huber method
for Volterra integral equations
involving Kernel terms $ \exp [ - \alpha
(t - \tau)] {\rm erex} \{ [\beta (t -
\tau)]^{1 / 2} \} $ and $ \exp [ -
\alpha (t - \tau)] {\rm daw} \{ [\beta
(t \tau)]^{1 / 2} \} $ . . . . . . . . . 765--781
Ibraheem Alolyan and
T. E. Simos New open modified
trigonometrically-fitted Newton--Cotes
type multilayer symplectic integrators
for the numerical solution of the
Schrödinger equation . . . . . . . . . . 782--804
K. T. Gimre and
R. V. Whiteley, Jr. and
C. M. Guenther The analytical determination of kinetic
parameters for a bimolecular EC
mechanism from chronoamperometric data 805--818
Shayak Bhattacharjee and
D. S. Ray and
J. K. Bhattacharjee Bohr--Sommerfeld quantisation and
molecular potentials . . . . . . . . . . 819--832
M. G. Marmorino and
Abdullah Almayouf and
Tyler Krause and
Doan Le Optimization of the Temple lower bound 833--842
Paul G. Mezey Unexpected expectation values for latent
molecular properties . . . . . . . . . . 843--849
Metin Demiralp and
Emre Demiralp and
Luis Hernandez-Garcia A probabilistic foundation for dynamical
systems: theoretical background and
mathematical formulation . . . . . . . . 850--869
Emre Demiralp and
Metin Demiralp and
Luis Hernandez-Garcia A probabilistic foundation for dynamical
systems: phenomenological reasoning and
principal characteristics of
probabilistic evolution . . . . . . . . 870--880
Shi-Hai Dong and
M. Cruz-Irisson Energy spectrum for a modified
Rosen--Morse potential solved by proper
quantization rule and its thermodynamic
properties . . . . . . . . . . . . . . . 881--892
Tomaz Pisanski and
Alexandru T. Balaban Flag graphs and their applications in
mathematical chemistry for benzenoids 893--903
Sasan Karimi and
Anthony Delgado and
Marty Lewinter A combinatorial/geometric analysis of
parallelogram-like benzenoids . . . . . 904--913
N. H. March and
G. G. N. Angilella and
R. Pucci Equation of motion of the correlated
first-order density matrix for the
ground-state of the Hookean atom with
two electrons . . . . . . . . . . . . . 914--919
Z. D. Zhang and
N. H. March Proposed connection between critical
exponents and fractal dimensions in the
Ising model . . . . . . . . . . . . . . 920--925
Paul G. Mezey Molecular fragment shape variation index
for functional groups and the
holographic properties of electron
density . . . . . . . . . . . . . . . . 926--933
Eva Simon and
Paul G. Mezey Fragment shape variation index for
periodicity deficiency and gradual
changes of internal coordinates along
linear polymers . . . . . . . . . . . . 934--941
Zoltan Antal and
Paul G. Mezey Molecular fragment shape variation index
applied to intramolecular interaction
studies . . . . . . . . . . . . . . . . 942--948
Gustavo A. Arteca and
Josep M. Aulló and
O. Tapia Constructing quantum mechanical models
starting from diabatic schemes: Quantum
states for simulations bond
break/formation --- I. Feshbach-like
quantum states and electronuclear wave
functions . . . . . . . . . . . . . . . 949--970
Altug Arda and
Ramazan Sever Exact solutions of the Schrödinger
equation via Laplace transform approach:
pseudoharmonic potential and Mie-type
potentials . . . . . . . . . . . . . . . 971--980
Ramon Carbó-Dorca and
Emili Besalú On the nature of atomic shell
approximation (ASA) electrostatic
molecular potentials (EMP) . . . . . . . 981--988
Hal L. Smith Global dynamics of the smallest chemical
reaction system with Hopf bifurcation 989--995
Dan Lu and
Pan-Pan Zhou and
Wen-Yuan Qiu Models of virus capsids containing $ 72
$ pentameric capsomeres . . . . . . . . 996--1002
Vesselin Petrov and
Fernando Pina Complete resolution of the reaction
rates of flavylium networks. The role
played by 2-phenyl-2H-chromen-4-ol and
the hydroxyl attack to the quinoidal
base . . . . . . . . . . . . . . . . . . 1003--1019
M. L. Strekalov Laguerre polynomial solutions to master
equation for vibrational energy
relaxation in gases . . . . . . . . . . 1021--1030
Chien-Pin Chou and
Henryk A. Witek Comment on ``Zhang--Zhang polynomials of
cyclo-polyphenacenes'' by Q. Guo, H.
Deng, and D. Chen . . . . . . . . . . . 1031--1033
Michael J. Bucknum and
Eduardo A. Castro On the n-diamond and i-carbon
nanocrystalline forms . . . . . . . . . 1034--1038
K. J. Oyewumi and
K. D. Sen Exact solutions of the Schrödinger
equation for the pseudoharmonic
potential: an application to some
diatomic molecules . . . . . . . . . . . 1039--1059
S. R. Sultan and
W. J. N. Fernando and
Suhairi A. Sata Coupled single-particle growth and
kinetics modeling for styrene
polymerization over silica-supported
metallocene catalyst . . . . . . . . . . 1060--1078
A. I. Aptekarev and
J. S. Dehesa and
P. Sánchez-Moreno and
D. N. Tulyakov Rényi entropy of the infinite well
potential in momentum space and
Dirichlet-like trigonometric functionals 1079--1090
Teik-Cheng Lim A power series potential energy function
with adjustable index . . . . . . . . . 1091--1099
Elgiz Bairamov and
Rukiye Özturk Mert and
Zameddin Ismailov Selfadjoint extensions of a singular
differential operator . . . . . . . . . 1100--1110
Maya Mincheva Oscillations in non-mass action kinetics
models of biochemical reaction networks
arising from pairs of subnetworks . . . 1111--1125
Weimin Han and
Kendall Atkinson and
Hao Zheng Some integral identities for spherical
harmonics in an arbitrary dimension . . 1126--1135
Guido Dell'Acqua and
Alberto Maria Bersani A perturbation solution of
Michaelis--Menten kinetics in a
``total'' framework . . . . . . . . . . 1136--1148
M. L. Strekalov A uniform semiclassical representation
of transition probabilities derived from
factorization formulas . . . . . . . . . 1149--1160
Ramon Carbó-Dorca and
Emili Besalú Centroid origin shift of quantum object
sets and molecular point clouds
description and element comparisons . . 1161--1178
Ilona Nagy and
János Tóth Microscopic reversibility or detailed
balance in ion channel models . . . . . 1179--1199
Indra Rajasingh and
Albert Muthumalai and
R. Bharati and
A. S. Shanthi Packing in honeycomb networks . . . . . 1200--1209
Shigeru Arimoto Multidimensional Magic Mountains and
Matrix Art for the generalized repeat
space theory . . . . . . . . . . . . . . 1210--1223
T. E. Simos High order closed Newton--Cotes
exponentially and trigonometrically
fitted formulae as multilayer symplectic
integrators and their application to the
radial Schrödinger equation . . . . . . . 1224--1261
Artit Hutem and
Sutee Boonchui Numerical evaluation of second and third
virial coefficients of some inert gases
via classical cluster expansion . . . . 1262--1276
K. Indira and
L. Rajendran Analytical expression of non
steady-state concentration for the CE
mechanism at a planar electrode . . . . 1277--1288
Richard K. F. Lee and
James M. Hill General formulae for interacting
spherical nanoparticles and fullerenes 1289--1303
Xinxing Wu and
Peiyong Zhu Li--Yorke chaos in a coupled lattice
system related with
Belusov--Zhabotinskii reaction . . . . . 1304--1308
Shengkai Xing and
Yun Li and
Xuezhuang Zhao and
Zunsheng Cai and
Zhenfeng Shang and
Xiufang Xu and
Ruifang Li and
Guichang Wang Symmetries and fuzzy symmetries of
graphene molecules . . . . . . . . . . . 1309--1332
V. Margret PonRani and
L. Rajendran Mathematical modelling of steady-state
concentration in immobilized glucose
isomerase of packed-bed reactors . . . . 1333--1346
Mate Barany and
Botond Bertok and
Csanad Imreh and
L. T. Fan and
Ferenc Friedler On the equivalence of direct mechanisms
and structurally minimal pathways . . . 1347--1361
Ernesto Estrada Returnability as a criterion of
disequilibrium in atmospheric reactions
networks . . . . . . . . . . . . . . . . 1363--1372
Alexandra Goeke and
Christian Schilli and
Sebastian Walcher and
Eva Zerz A note on the kinetics of suicide
substrates . . . . . . . . . . . . . . . 1373--1377
Jerzy Cioslowski and
Joanna Albin Electrostatic energy of polygonal charge
distributions . . . . . . . . . . . . . 1378--1385
Xiao-Sheng Cheng and
Xiaoyan Jiang and
Huawei Dai The braid index of polyhedral links . . 1386--1397
Shayak Bhattacharjee and
J. K. Bhattacharjee Lindstedt--Poincaré technique applied to
molecular potentials . . . . . . . . . . 1398--1410
Wolfgang P. Angerer and
Adolfo Zamora Eigenvalues of a statistical mechanics
matrix . . . . . . . . . . . . . . . . . 1411--1419
Robert A. Van Gorder Schrödinger equations on $ {\mathbb {R}^3
\times \mathcal {M}} $ with
non-separable potential . . . . . . . . 1420--1436
Roman F. Nalewajski and
Dariusz Szczepanik and
Janusz Mrozek Basis set dependence of molecular
information channels and their entropic
bond descriptors . . . . . . . . . . . . 1437--1457
Shane L. Hubler and
Gheorghe Craciun Mass distributions of linear chain
polymers . . . . . . . . . . . . . . . . 1458--1483
Altug Arda and
Ramazan Sever Non-central potentials, exact solutions
and Laplace transform approach . . . . . 1484--1494
Alexandra Goeke and
Christian Schilli and
Sebastian Walcher and
Eva Zerz Computing quasi-steady state reductions 1495--1513
Béla Barabás and
Ottilia Fülöp Star graph representations of chiral
objects in graph theory . . . . . . . . 1514--1520
Janne Pesonen and
Krister O. E. Henriksson and
Jose Ramon López-Blanco and
Pablo Chacón Normal mode analysis of molecular
motions in curvilinear coordinates on a
non-Eckart body-frame: an application to
protein torsion dynamics . . . . . . . . 1521--1549
Chang Hyeong Lee and
Pilwon Kim An analytical approach to solutions of
master equations for stochastic
nonlinear reactions . . . . . . . . . . 1550--1569
Tadeusz Bancewicz Excess hyperpolarizabilities: the
irreducible tensor approach . . . . . . 1570--1581
Sutee Boonchui and
Artit Hutem Excited-state energy eigenvalue and
wave-function evaluation of the Gaussian
symmetric double-well potential problem
via numerical shooting method 1 . . . . 1582--1597
Francisco Garcia-Sevilla and
Manuela Garcia-Moreno and
Milagros Molina-Alarcon and
María J. Garcia-Meseguer and
José M. Villalba and
Enrique Arribas and
Ramón Varon Linear compartmental systems. I. Kinetic
analysis and derivation of their
optimized symbolic equations . . . . . . 1598--1624
Francisco Garcia-Sevilla and
Manuela Garcia-Moreno and
Milagros Molina-Alarcon and
María J. Garcia-Meseguer and
José M. Villalba and
Enrique Arribas and
Ramón Varon Linear compartmental systems: II --- a
software to obtain the symbolic kinetic
equations . . . . . . . . . . . . . . . 1625--1648
Alexander A. Kipriyanov and
Alexander A. Kadetov and
Alexey A. Kipriyanov and
Alexander B. Doktorov Influence of the force interaction on
accumulation of macroscopic correlations
in elementary reaction $ A + B \to C $ 1649--1692
Kecai Deng and
Jianguo Qian and
Fuji Zhang Enumerating the total colorings of a
polyhedron and application to polyhedral
links . . . . . . . . . . . . . . . . . 1693--1705
M. L. Glasser and
I. Nagy Moments of powers of the Hulthén density 1707--1710
M. Alper Tunga and
Metin Demiralp Multivariate data modelling through
Piecewise generalized HDMR method . . . 1711--1726
Emilio Martínez Torres Partition of symmetric powers of
$G$-sets into orbits: application to the
enumeration of force constants . . . . . 1727--1735
Th. Monovasilis Phase fitted symplectic partitioned
Runge--Kutta methods for the numerical
integration of the Schrödinger equation 1736--1746
Genyuan Li and
Roberto Rey-de-Castro and
Herschel Rabitz D-MORPH regression for modeling with
fewer unknown parameters than
observation data . . . . . . . . . . . . 1747--1764
Sofia Izmailov and
XiaoJiang Feng and
Genyuan Li and
Herschel Rabitz A scalable algorithm for molecular
property estimation in high dimensional
scaffold-based libraries . . . . . . . . 1765--1790
Shinsaku Fujita Stereoisograms of trigonal bipyramidal
compounds: I. Chirality and
RS-stereogenicity free from the
conventional ``chirality'' and
``stereogenicity'' . . . . . . . . . . . 1791--1814
Shinsaku Fujita Stereoisograms of trigonal bipyramidal
compounds: II.
RS-stereogenicity/RS-stereoisomerism
versus stereogenicity/stereoisomerism,
leading to a revised interpretation of
Berry's pseudorotation . . . . . . . . . 1815--1860
Ibraheem Alolyan and
T. E. Simos A new hybrid two-step method with
vanished phase-lag and its first and
second derivatives for the numerical
solution of the Schrödinger equation and
related problems . . . . . . . . . . . . 1861--1881
Moyocoyani Molina-Espíritu and
Rodolfo O. Esquivel and
Juan Carlos Angulo and
Juan Antolín and
Jesús S. Dehesa Information-theoretical complexity for
the hydrogenic identity S$_N$2 exchange
reaction . . . . . . . . . . . . . . . . 1882--1900
Parker Rogerson and
Gustavo A. Arteca Scaling laws in simple and complex
proteins: size scaling effects
associated with domain number and
folding class . . . . . . . . . . . . . 1901--1919
Altug Arda and
Ramazan Sever Approximate analytical solutions of a
two-term diatomic molecular potential
with centrifugal barrier . . . . . . . . 1920--1930
Valentino A. Simpao HOA (Heaviside Operational Ansatz)
revisited: recent remarks on novel exact
solution methodologies in wavefunction
analysis . . . . . . . . . . . . . . . . 1931--1972
Huseyin Akcay and
Ramazan Sever Analytical solutions of Schrödinger
equation for the diatomic molecular
potentials with any angular momentum . . 1973--1987
Guo-Qing Huang-Fu and
Min-Cang Zhang Solutions of the Schrödinger equation in
the tridiagonal representation with the
noncentral electric dipole plus a novel
angle-dependent component . . . . . . . 1988--2000
Mantas Puida and
Albertas Malinauskas and
Feliksas Ivanauskas Modeling of electrocatalysis at
chemically modified electrodes: a
combination of second-order and
Michaelis-type chemical kinetics . . . . 2001--2011
Vladimir R. Rosenfeld and
Douglas J. Klein and
Josep M. Oliva Enumeration of polycarborane isomers:
especially dicarboranes . . . . . . . . 2012--2022
Evrim Korkmaz Özay and
Metin Demiralp Combined small scale high dimensional
model representation . . . . . . . . . . 2023--2042
Erin LeDell and
Prabhat and
Dmitry Yu. Zubarev and
Brian Austin and
William A. Lester, Jr. Classification of nodal pockets in
many-electron wave functions via machine
learning . . . . . . . . . . . . . . . . 2043--2050
J. P. Killingbeck and
A. Lakhlifi Calculating probabilities without
quadrature . . . . . . . . . . . . . . . 2051--2060
Wolfgang Quapp and
Josep Maria Bofill Topography of cyclopropyl radical ring
opening to allyl radical on the
CASSCF(3,3) surface: valley-ridge
inflection points by Newton trajectories 2061--2085
Artit Hutem and
Sutee Boonchui Evaluation of Coulomb and exchange
integrals for higher excited states of
helium atom by using spherical harmonics
series . . . . . . . . . . . . . . . . . 2086--2102
Sutee Boonchui and
Artit Hutem Excited-state energy eigenvalue and
wave-function evaluation of the Gaussian
asymmetric double-well potential problem
via numerical shooting method 2 . . . . 2103--2119
Kristine Krukle-Berzina and
Andris Actins and
Agris Berzins A new methodology for the simulation of
solid state phase transition kinetics by
combination of nucleation and nuclei
growth processes . . . . . . . . . . . . 2120--2129
V. V. Gubernov and
J. J. Sharples and
H. S. Sidhu and
A. C. McIntosh and
J. Brindley Properties of combustion waves in the
model with competitive exo- and
endothermic reactions . . . . . . . . . 2130--2140
Denis Ponomarev and
Elisabeth Rodier and
Martial Sauceau and
Clémence Nikitine and
Vadim Mizonov and
Jacques Fages Modelling non-homogeneous flow and
residence time distribution in a
single-screw extruder by means of Markov
chains . . . . . . . . . . . . . . . . . 2141--2154
Gustavo E. Massaccesi and
Diego R. Alcoba and
Ofelia B. Oña Symmetry-adapted formulation of the
$G$-particle-hole hypervirial equation
method . . . . . . . . . . . . . . . . . 2155--2167
Shinsaku Fujita Importance of the proligand-promolecule
model in stereochemistry. II. The
stereoisogram approach to stereoisomeric
features of prismane derivatives . . . . 2168--2201
Shinsaku Fujita Importance of the proligand-promolecule
model in stereochemistry. I. The
unit-subduced-cycle-index (USCI)
approach to geometric features of
prismane derivatives . . . . . . . . . . 2202--2222
Burcu Tunga and
Metin Demiralp Hybrid HDMR method with an optimized
hybridity parameter in multivariate
function representation . . . . . . . . 2223--2238
Tonghua Zhang Global analysis of continuous flow
bioreactor and membrane reactor models
with death and maintenance . . . . . . . 2239--2247
Xuezhuang Zhao and
Shengkai Xing and
Yun Li and
Zunsheng Cai and
Yinming Pan and
Zhenfeng Shang and
Guichang Wang and
Xiufang Xu and
Ruifang Li Molecular torus group . . . . . . . . . 2248--2271
Patrick W. Fowler and
Mohammadreza Jooyandeh and
Gunnar Brinkmann Face-spiral codes in cubic polyhedral
graphs with face sizes no larger than 6 2272--2280
Michael J. Bucknum and
Eduardo A. Castro and
Bin Wen Isoglitter . . . . . . . . . . . . . . . 2281--2290
Mazvydas Mackevicius and
Feliksas Ivanauskas and
Aivaras Kareiva and
Darius Jasaitis A closer look at the computer modeling
and sintering optimization in the
preparation of YAG . . . . . . . . . . . 2291--2302
Neetik Mukherjee New state dependent uncertainty
principle and design of objective
function for optimisation: utility of
kinetic and potential energy
uncertainties . . . . . . . . . . . . . 2303--2316
R. Pourgholi and
N. Tavallaie and
S. Foadian Applications of Haar basis method for
solving some ill-posed inverse problems 2317--2337
Ramon Carbó-Dorca Quantum similarity matrices column set
as holograms of DF molecular point
clouds . . . . . . . . . . . . . . . . . 2339--2341
Matthew Hudelson and
Barbara Logan Mooney and
Aurora E. Clark Determining polyhedral arrangements of
atoms using PageRank . . . . . . . . . . 2342--2350
Ibraheem Alolyan and
T. E. Simos A new high order two-step method with
vanished phase-lag and its derivatives
for the numerical integration of the
Schrödinger equation . . . . . . . . . . 2351--2373
Meihua Wei and
Jianhua Wu and
Gaihui Guo Turing structures and stability for the
$1$-D Lengyel--Epstein system . . . . . 2374--2396
M. G. Marmorino and
Abdullah Almayouf and
Tyler Krause and
Doan Le Lower bound to the ground-state
expectation value of a positive
unbounded operator using related bounded
operators . . . . . . . . . . . . . . . 2397--2407
Patrick W. Fowler and
Wendy Myrvold and
William H. Bird Counterexamples to a proposed algorithm
for Fries structures of benzenoids . . . 2408--2426
Aditya Kaushik and
Ved Prakash Kaushik Analytic solution of nonlinear
singularly perturbed initial value
problems through iteration . . . . . . . 2427--2438
Xinxing Wu and
Peiyong Zhu The principal measure and distributional
$ (p, q)$-chaos of a coupled lattice
system related with
Belusov--Zhabotinskii reaction . . . . . 2439--2445
Shane L. Hubler and
Gheorghe Craciun Counting chemical compositions using
Ehrhart quasi-polynomials . . . . . . . 2446--2470
R. N. Kuzmin and
D. S. Maximov and
N. P. Savenkova and
A. V. Shobukhov Mathematical modeling of hysteresis in
porous electrodes . . . . . . . . . . . 2471--2477
Diego R. Alcoba and
Ofelia B. Oña and
Carmela Valdemoro and
Luis M. Tel and
Gustavo E. Massaccesi Drawing information from the ground
state $G$-particle-hole matrix to study
electronic excited states . . . . . . . 2478--2491
Lorenzo Fusi and
Alessandro Monti and
Mario Primicerio Determining calcium carbonate
neutralization kinetics from
experimental laboratory data . . . . . . 2492--2511
Mansoor H. Alshehri and
Barry J. Cox and
James M. Hill Interaction of double-stranded DNA
inside single-walled carbon nanotubes 2512--2526
Dzevad Belki\'c and
Karen Belki\'c A meta-analysis of studies using MR
spectroscopy for evaluating suspicious
lesions after radiation therapy of
primary brain tumors . . . . . . . . . . 2527--2557
Dzevad Belki\'c and
Karen Belki\'c Magnetic resonance spectroscopy with
high-resolution and exact quantification
in the presence of noise for improving
ovarian cancer detection . . . . . . . . 2558--2576
G. Milani and
F. Milani Direct and closed form analytical model
for the prediction of reaction kinetic
of EPDM accelerated sulphur
vulcanization . . . . . . . . . . . . . 2577--2605
Shigeru Arimoto and
Mark Spivakovsky and
Massoud Amini and
Eiji Yoshida and
Masaaki Yokotani and
Tokio Yamabe Repeat space theory applied to carbon
nanotubes and related molecular
networks. III . . . . . . . . . . . . . 2606--2622
Konstantin Fackeldey and
Martina Klimm and
Marcus Weber A coarse graining method for the
dimension reduction of the state space
of biomolecules . . . . . . . . . . . . 2623--2635
Hai-Ying Shan and
Jia-Yu Shao The proof of a conjecture on the
comparison of the energies of trees . . 2637--2647
John P. Killingbeck and
Alain Grosjean A simple Hill-series approach to the
linear potential . . . . . . . . . . . . 2648--2658
Min-Cang Zhang Tridiagonal treatment for the Schrödinger
equation with a noncentral electric
dipole ring-shaped potential . . . . . . 2659--2670
Daniel Pasca and
Cláudia Valls Qualitative analysis of the anisotropic
two-body problem with generalized
Lennard-Jones potential . . . . . . . . 2671--2688
Rok Orel and
Milan Randi\'c On characterizing proteomics maps by
using weighted Voronoi maps . . . . . . 2689--2702
Alex Rodriguez and
M. Santos Tomas and
Jaime Rubio-Martinez A benchmark calculation for the fuzzy
$c$-means clustering algorithm: initial
memberships . . . . . . . . . . . . . . 2703--2715
Sirin A. Büyükasik and
Oktay K. Pashaev Exactly solvable Madelung fluid and
complex Burgers equations: a quantum
Sturm--Liouville connection . . . . . . 2716--2745
Aihui Zhou Hohenberg--Kohn theorem for Coulomb type
systems and its generalization . . . . . 2746--2754
Milan Randi\'c and
Marjana Novi\'c and
Dejan Plavsi\'c $ \pi $-Electron currents in fixed $ \pi
$-sextet aromatic benzenoids . . . . . . 2755--2774
G. Hariharan and
V. Ponnusami and
R. Srikanth Wavelet method to film-pore diffusion
model for methylene blue adsorption onto
plant leaf powders . . . . . . . . . . . 2775--2785
Kamal Bhattacharyya and
Karabi Halder A mixed-entropic uncertainty relation 1--6
Roman F. Nalewajski Information-theoretic multiplicities of
chemical bond in Shull's model of H$_2$ 7--20
Vladimir R. Rosenfeld and
Douglas J. Klein Enumeration of substitutional isomers
with restrictive mutual positions of
ligands: I. Overall counts . . . . . . . 21--37
Metin Demiralp and
Emre Demiralp A contemporary linear representation
theory for ordinary differential
equations: multilinear algebra in folded
arrays (folarrs) perspective and its use
in multidimensional case . . . . . . . . 38--57
Metin Demiralp and
Emre Demiralp A contemporary linear representation
theory for ordinary differential
equations: probabilistic evolutions and
related approximants for unidimensional
autonomous systems . . . . . . . . . . . 58--72
A. V. Lebedev and
M. V. Okun and
V. A. Chorkov and
P. M. Tokar and
M. Strelkova Systematic procedure for reduction of
kinetic mechanisms of complex chemical
processes and its software
implementation . . . . . . . . . . . . . 73--107
M. L. Strekalov Collisional energy transfer with
statistical energy exchange: an
analytical solution in the statistical
limit . . . . . . . . . . . . . . . . . 108--116
C. Van Alsenoy and
N. H. March Positive ions of SiH$_4$:
Jahn--Teller-like distortions for
SiH$_4^+$ and eventually molecular
collapse on further ionisation . . . . . 117--124
Alejandro Morales-Bayuelo and
Ricardo Vivas-Reyes Topological model to quantify the global
reactivity indexes as local in
Diels--Alder reactions, using density
function theory (DFT) and local quantum
similarity (LQS) . . . . . . . . . . . . 125--143
Jose Ailton Conceicao Bispo and
Carlos Francisco Sampaio Bonafe and
Maria Gabriela Bello Koblitz and
Carlos Geilson Santana Silva and
Ancelmo Rabelo de Souza Substrate and enzyme concentration
dependence of the
Henri--Michaelis--Menten model probed by
numerical simulation . . . . . . . . . . 144--152
Badal Joshi and
Anne Shiu Atoms of multistationarity in chemical
reaction networks . . . . . . . . . . . 153--178
H. H. Corzo and
E. Castaño and
H. G. Laguna and
R. P. Sagar Measuring localization-delocalization
phenomena in a quantum corral . . . . . 179--193
T. E. Simos New high order multiderivative explicit
four-step methods with vanished
phase-lag and its derivatives for the
approximate solution of the Schrödinger
equation. Part I: Construction and
theoretical analysis . . . . . . . . . . 194--226
M. Hamzavi and
S. M. Ikhdair and
K.-E. Thylwe Equivalence of the empirical shifted
Deng--Fan oscillator potential for
diatomic molecules . . . . . . . . . . . 227--238
Vladimir R. Rosenfeld and
Douglas J. Klein Enumeration of substitutional isomers
with restrictive mutual positions of
ligands. II. Counts with restrictions on
(sub)symmetry . . . . . . . . . . . . . 239--264
L. B. Castro and
A. S. de Castro Trapping of a particle in a short-range
harmonic potential well . . . . . . . . 265--277
Anh D. Phan and
Lilia M. Woods and
N. A. Viet Temperature phase transition model for
the DNA--CNTs-based nanotweezers . . . . 278--288
Ramon Carbó-Dorca Mathematical aspects of the LCAO MO
first order density function (5):
centroid shifting of MO shape functions
basis set, properties and applications 289--296
Roman F. Nalewajski Entropic representation in the theory of
molecular electronic structure . . . . . 297--315
Chang Hyeong Lee and
Jaemin Shin and
Junseok Kim A numerical characteristic method for
probability generating functions on
stochastic first-order reaction networks 316--337
Ramon Carbó-Dorca Collective Euclidian distances and
quantum similarity . . . . . . . . . . . 338--353
Lianzhu Zhang and
Shouliu Wei and
Fuliang Lu The number of Kekulé structures of
polyominos on the torus . . . . . . . . 354--368
Roman F. Nalewajski Use of Harriman's construction in
determining molecular equilibrium states 369--381
Ramon Carbó-Dorca and
Emili Besalú EMP as a similarity measure: a geometric
point of view . . . . . . . . . . . . . 382--389
Yonglei Fang and
Xiong You and
Qinghe Ming New optimized explicit modified RKN
methods for the numerical solution of
the Schrödinger equation . . . . . . . . 390--411
Ramon Carbó-Dorca About the concept of Chemical Space: a
concerned reflection on some trends of
modern scientific thought within
theoretical chemical lore . . . . . . . 413--419
Ramon Carbó-Dorca Position-momentum Heisenberg uncertainty
in Gaussian enfoldments of Euclidian
space . . . . . . . . . . . . . . . . . 420--426
Josef Paldus and
Tokuei Sako and
Xiangzhu Li and
Geerd H. F. Diercksen Symmetry-breaking in the independent
particle model: nature of the singular
behavior of Hartree--Fock potentials . . 427--450
Zhenzhen Chen and
Tonghua Zhang Long time behaviour of a stochastic
model for continuous flow bioreactor . . 451--464
G. Milani Effective GA approach for a direct
evaluation of reaction kinetic within
EPDM accelerated sulphur crosslinking 465--491
V. Skakauskas and
P. Katauskis Numerical study of long-range surface
diffusion influence on catalytic
reactivity of spatially inhomogeneous
planar surfaces . . . . . . . . . . . . 492--502
Yue Liu and
Ying Liu and
Michael G. B. Drew Correlation between Fourier series
expansion and Hückel orbital theory . . . 503--531
Ibraheem Alolyan and
T. E. Simos High order four-step hybrid method with
vanished phase-lag and its derivatives
for the approximate solution of the
Schrödinger equation . . . . . . . . . . 532--555
F. N. Pereira and
G. S. L. Andreis and
A. L. De Bortoli and
N. R. Marcílio Analytical-numerical solution for
turbulent jet diffusion flames of
hydrogen . . . . . . . . . . . . . . . . 556--568
Monica Bianchi and
Alessandra Cornaro and
José Luis Palacios and
Anna Torriero Bounds for the Kirchhoff index via
majorization techniques . . . . . . . . 569--587
Biswajit Das and
Kinshuk Banerjee and
Gautam Gangopadhyay Entropy production of a mechanically
driven single oligomeric enzyme: a
consequence of fluctuation theorem . . . 588--602
Saihua Liu and
Jianping Ou On maximal resonance of polyomino graphs 603--619
E. Romera and
R. del Real and
M. Calixto and
S. Nagy and
Á. Nagy Rényi entropy of the U(3) vibron model 620--636
Qunyi Bie and
Qiru Wang Stationary patterns in a two-cell
coupled isothermal chemical system with
arbitrary powers of autocatalysis . . . 637--659
Ramon Carbó-Dorca and
Emili Besalú Function extended spaces . . . . . . . . 660--671
Johannes W. R. Martini and
Martin Schlather and
G. Matthias Ullmann On the interaction of two different
types of ligands binding to the same
molecule part I: basics and the transfer
of the decoupled sites representation to
systems with $n$ and one binding sites 672--695
Johannes W. R. Martini and
Martin Schlather and
G. Matthias Ullmann On the interaction of different types of
ligands binding to the same molecule.
Part II: systems with $n$ to $2$ and $n$
to $3$ binding sites . . . . . . . . . . 696--714
Ying Liu and
Yue Liu and
Michael G. B. Drew A mathematical approach to chemical
equilibrium theory for gaseous systems
--- I: theory . . . . . . . . . . . . . 715--740
Ying Liu and
Yue Liu and
Michael G. B. Drew A mathematical approach to chemical
equilibrium theory for gaseous systems
--- II: extensions and applications . . 741--762
Ali Akbari and
Norman H. March and
Angel Rubio A proposed family of variationally
correlated first-order density matrices
for spin-polarized three-electron model
atoms . . . . . . . . . . . . . . . . . 763--773
Ramon Carbó-Dorca Simple comparison of atomic population
and shape atomic populations
distributions between two molecular
structures with a coherent number of
atoms . . . . . . . . . . . . . . . . . 774--784
YouNing Li and
HuaJun Huang and
Dong Ruan Indecomposable representations and boson
realizations of the nonlinear deformed
angular momentum algebra of Witten's
first type . . . . . . . . . . . . . . . 785--809
Ian N. Weaver and
Donald F. Weaver A simple electrotopological index for
quantitative structure-activity
relationship correlation of physical
properties with biomolecular activities 811--816
Sasan Karimi and
Marty Lewinter and
Michael Kuepfert and
Anthony Delgado Resonance structure counts in contorted
and flat hexabenzocoronenes . . . . . . 817--825
D. Vogt On approximate analytical solutions of
differential equations in enzyme
kinetics using homotopy perturbation
method . . . . . . . . . . . . . . . . . 826--842
Ramon Carbó-Dorca A na\"\ive geometrical perspective of
Fukui functions: definition of Fukui
function skew symmetric matrices
described on density function sets . . . 843--856
Dorota Bieli\'nska-W\kaz and
Piotr W\kaz and
Timothy Clark and
Tomasz Puzyn and
Lukasz Peplowski and
Wies\law Nowak Statistical properties of spectra of
chloronaphthalenes . . . . . . . . . . . 857--867
M. J. Bucknum and
Dasari L. V. K. Prasad and
E. A. Castro Exocyclobutadieneite . . . . . . . . . . 868--880
Ji-Teng Jia and
Tomohiro Sogabe A novel algorithm for solving quasi
penta-diagonal linear systems . . . . . 881--889
M. Merkli and
G. P. Berman and
R. Sayre Electron transfer reactions: generalized
spin-boson approach . . . . . . . . . . 890--913
Paulius Miskinis Modelling linear reactions in
inhomogeneous catalytic systems . . . . 914--926
Farnaz Heidar Zadeh and
Paul W. Ayers Molecular alignment as a penalized
permutation Procrustes problem . . . . . 927--936
Shiwei Liu and
Juan Zheng and
Yonglei Fang A new modified embedded $ 5 (4) $ pair
of explicit Runge--Kutta methods for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 937--953
Neetik Mukherjee A simple and effective technique to
variationally interpret the structure of
SUSY partners of mirror image potentials 954--975
K. J. Oyewumi and
O. J. Oluwadare and
K. D. Sen and
O. A. Babalola Bound state solutions of the Deng--Fan
molecular potential with the
Pekeris-type approximation using the
Nikiforov--Uvarov (N-U) method . . . . . 976--991
G. Hariharan The homotopy analysis method applied to
the Kolmogorov--Petrovskii--Piskunov
(KPP) and fractional KPP equations . . . 992--1000
Ngamta Thamwattana and
Thien Tran-Duc and
Duangkamon Baowan Modelling interactions between a PBB and
fullerenes . . . . . . . . . . . . . . . 1001--1022
Paolo Amore and
Francisco M. Fernández Particle correlation from uncorrelated
non Born--Oppenheimer SCF wavefunctions 1023--1035
Ricardo D. Letelier On the variational solution of morphed
molecular potential in a diatomic
molecule . . . . . . . . . . . . . . . . 1036--1042
Alexandru T. Balaban Diamond hydrocarbons revisited:
partitioned formula tables of
diamondoids . . . . . . . . . . . . . . 1043--1055
J. H. Merkin A boundary-driven reaction front . . . . 1056--1075
Zhenzhen Chen and
Tonghua Zhang Dynamics of a stochastic model for
continuous flow bioreactor with Contois
growth rate . . . . . . . . . . . . . . 1076--1091
Ramon Carbó-Dorca Enfolded conformational spaces:
definition of the chemical quantum
mechanical multiverse under
Born--Oppenheimer approximation . . . . 1092--1098
Josep Maria Bofill and
Wolfgang Quapp Analysis of the Valley--Ridge inflection
points through the partitioning
technique of the Hessian eigenvalue
equation . . . . . . . . . . . . . . . . 1099--1115
G. Milani and
F. Milani Differential model accounting for
reversion for EPDM vulcanized with
peroxides . . . . . . . . . . . . . . . 1116--1133
J. Vigo-Aguiar Mathematical modeling for
chemistry-related applications . . . . . 1135--1138
M. A. Rey-Ronco and
T. Alonso-Sánchez and
J. Coppen-Rodríguez and
M. P. Castro-García A thermal model and experimental
procedure for a point-source approach to
determining the thermal properties of
drill cuttings . . . . . . . . . . . . . 1139--1152
P. Alonso and
F. Argüeso and
R. Cortina and
J. Ranilla and
A. M. Vidal Non-linear parallel solver for detecting
point sources in CMB maps using Bayesian
techniques . . . . . . . . . . . . . . . 1153--1163
Miguel A. López and
Raquel Martínez A note on the generalized Rayleigh
equation: limit cycles and stability . . 1164--1169
Metin Demiralp A probabilistic evolution approach
trilogy, part 1: quantum expectation
value evolutions, block triangularity
and conicality, truncation approximants
and their convergence . . . . . . . . . 1170--1186
Metin Demiralp and
N. A. Baykara A probabilistic evolution approach
trilogy, part 2: spectral issues for
block triangular evolution matrix,
singularities, space extension . . . . . 1187--1197
Metin Demiralp and
Burcu Tunga A probabilistic evolution approach
trilogy, part 3: temporal variation of
state variable expectation values from
Liouville equation perspective . . . . . 1198--1210
Forrest H. Kaatz and
Adhemar Bultheel Statistical properties of carbon
nanostructures . . . . . . . . . . . . . 1211--1220
Forrest H. Kaatz and
Adhemar Bultheel Power law statistics of rippled graphene
nanoflakes . . . . . . . . . . . . . . . 1221--1230
Qinglai Dong and
Wanbiao Ma and
Mingjuan Sun The asymptotic behavior of a Chemostat
model with Crowley--Martin type
functional response and time delays . . 1231--1248
Mazvydas Mackevicius and
Feliksas Ivanauskas and
Aivaras Kareiva and
Irma Bogdanoviciene Computer modeling of synthesis of
calcium hydroxyapatite (CHAp) . . . . . 1249--1257
Yue Chan and
James M. Hill Ion selectivity using membranes
comprising functionalized carbon
nanotubes . . . . . . . . . . . . . . . 1258--1273
Qinglai Dong and
Wanbiao Ma Qualitative analysis of the chemostat
model with variable yield and a time
delay . . . . . . . . . . . . . . . . . 1274--1292
Wenliang Li and
Keli Han A comparison of efficiency and accuracy
of two-electron integrals calculation
between two methods in
multi-configuration time-dependent
Hartree--Fock frame . . . . . . . . . . 1293--1299
Guido Dell'Acqua Leading order asymptotics in the
Goldbeter--Koshland switch . . . . . . . 1300--1309
Shuya Liu and
Heping Zhang The HOMFLY polynomials of odd polyhedral
links . . . . . . . . . . . . . . . . . 1310--1328
Kecai Deng and
Jianguo Qian and
Fuji Zhang Enumerating DNA polyhedral links . . . . 1329--1342
Hyung Ju Hwang and
Juan J. L. Velázquez Bistable stochastic biochemical
networks: highly specific systems with
few chemicals . . . . . . . . . . . . . 1343--1375
A. V. Meremianin Eckart frame Hamiltonians in the
three-body problem . . . . . . . . . . . 1376--1387
Dariusz Szczepanik and
Janusz Mrozek Stationarity of electron distribution in
ground-state molecular systems . . . . . 1388--1396
Ramon Carbó-Dorca Variational principle, Hohenberg--Kohn
theorem, and density function origin
shifts . . . . . . . . . . . . . . . . . 1397--1409
Risong Li and
Xiaoliang Zhou and
Yu Zhao and
Cunyou Huang A note on the principal measure and
distributional $ ({\vec {p, q}})$-chaos
of a coupled lattice system related with
Belusov--Zhabotinskii reaction . . . . . 1410--1417
Ibraheem Alolyan and
T. E. Simos A new four-step Runge--Kutta type method
with vanished phase-lag and its first,
second and third derivatives for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 1418--1445
D. Nath Information theoretic spreading measures
of orthogonal functions . . . . . . . . 1446--1461
A. Akbari and
C. Amovilli and
N. H. March and
A. Rubio Explicit form of Pauli potential for
direct derivation of pair density from a
two-particle differential equation for
the quintet state of four electrons with
harmonic interparticle interactions . . 1462--1466
Sharmistha Dhatt and
Kamal Bhattacharyya Single-substrate enzyme kinetics: the
quasi-steady-state approximation and
beyond . . . . . . . . . . . . . . . . . 1467--1477
C. G. Jesudason and
A. J. P. Agung Reflections on the conformation,
topology and thermodynamics of a
polyelectrolyte chain in the presence of
counterions with plausible applications 1479--1514
M. L. Glasser and
N. H. March and
L. M. Nieto Weak harmonic confinement of the quintet
solution of a Moshinsky atom with $4$
electrons . . . . . . . . . . . . . . . 1515--1520
Wenliang Li Solving for the time-dependent
multi-configuration Hartree--Fock
equations based on sine-discrete
variable representation . . . . . . . . 1521--1531
Adnan Aydemir and
Necmettin Yildirim and
Bernd Hitzmann and
Thomas Scheper A new mathematical model for the
enzymatic kinetic resolution of
racemates . . . . . . . . . . . . . . . 1532--1547
A. Grigoriu and
H. Rabitz and
G. Turinici Controllability analysis of quantum
systems immersed within an engineered
environment . . . . . . . . . . . . . . 1548--1560
D. Geldof and
C. Van Alsenoy and
N. H. March The central role of the von Weizsäcker
kinetic energy density in determining
the energy functional of a model
two-electron atom with harmonic
confinement and inverse square
interparticle repulsion . . . . . . . . 1561--1568
Ramon Carbó-Dorca Particle coordinates and discrete
molecular description: a geometric point
of view on a twofold dimensionality
environment . . . . . . . . . . . . . . 1569--1583
G. S. L. Andreis and
F. A. Vaz and
A. L. De Bortoli Bioethanol combustion based on a reduced
kinetic mechanism . . . . . . . . . . . 1584--1598
Tomislav Dosli\'c Planar polycyclic graphs and their Tutte
polynomials . . . . . . . . . . . . . . 1599--1607
D. J. Klein and
C. E. Larson Eigenvalues of saturated hydrocarbons 1608--1618
Dariusz Szczepanik and
Janusz Mrozek On quadratic bond-order decomposition
within molecular orbital space . . . . . 1619--1633
J. L. González-Hernández and
M. Mar Canedo and
Sonsoles Encinar Combining artificial neural networks and
experimental design to prediction of
kinetic rate constants . . . . . . . . . 1634--1653
V. Skakauskas and
P. Katauskis Product desorption rate influence on
catalytic reactivity of spatially
inhomogeneous surfaces . . . . . . . . . 1654--1669
Ekin Ugurlu and
Elgiz Bairamov Dissipative operators with impulsive
conditions . . . . . . . . . . . . . . . 1670--1680
Ramon Carbó-Dorca On density function coordinate matrix 1681--1683
A. P. Toropova and
A. A. Toropov and
E. Benfenati and
G. Gini and
D. Leszczynska and
J. Leszczynski CORAL: QSPRs of enthalpies of formation
of organometallic compounds . . . . . . 1684--1693
N. H. March and
Z. D. Zhang Theory and phenomenology for a variety
of classical and quantum phase
transitions . . . . . . . . . . . . . . 1694--1711
Risong Li and
Fu Huang and
Yu Zhao and
Zengxiong Chen and
Cunyou Huang The principal measure and distributional
$ (p, q)$-chaos of a coupled lattice
system with coupling constant $
\varepsilon = 1$ related with
Belusov--Zhabotinskii reaction . . . . . 1712--1719
Jian-Jun Shu and
Kian Yan Yong Identifying DNA motifs based on match
and mismatch alignment information . . . 1720--1728
M. Patrício and
J. L. Santos and
F. Patrício and
A. J. C. Varandas Roadmap to spline-fitting potentials in
high dimensions . . . . . . . . . . . . 1729--1746
Zhenning Cai and
Yuwei Fan and
Ruo Li and
Tiao Lu and
Wenqi Yao Quantum hydrodynamic model of density
functional theory . . . . . . . . . . . 1747--1771
Emili Besalú and
Ramon Carbó-Dorca Completely soft molecular electrostatic
potentials (CoSMEP) and total density
functions . . . . . . . . . . . . . . . 1772--1783
Süha Tuna and
Burcu Tunga A novel piecewise multivariate function
approximation method via universal
matrix representation . . . . . . . . . 1784--1801
Antônio Francisco Neto Matula numbers, Gödel numbering and Fock
space . . . . . . . . . . . . . . . . . 1802--1814
A. Merwyn Jasper D. Reuben and
Dinesh Varshney and
K. Jayakumar The possibility of semiconductor-metal
transition in a spherical quantum dot 1815--1821
P. Miskinis An example of a two-stage chemical
reaction whose kinetics may be found in
an analytical form . . . . . . . . . . . 1822--1834
Alejandro Morales-Bayuelo and
Ricardo Vivas-Reyes Theoretical model for the polarization
molecular and Hückel treatment of
phosphocyclopentadiene in an external
electric field: Hirschfeld study . . . . 1835--1852
Erica Flapan and
Will Fletcher Intrinsic chirality of multipartite
graphs . . . . . . . . . . . . . . . . . 1853--1863
J. Carrero-Mantilla and
S. Duque-Tobón Efficient stochastic simulation of
simultaneous reaction and diffusion in a
gas-liquid interface . . . . . . . . . . 1864--1880
J. Sesma Exact solution of the Schrödinger
equation with a Lennard-Jones potential 1881--1896
A. Thilagam Crossover from bosonic to fermionic
features in composite boson systems . . 1897--1913
G. A. Panopoulos and
T. E. Simos A new optimized symmetric $8$-step
semi-embedded predictor-corrector method
for the numerical solution of the radial
Schrödinger equation and related orbital
problems . . . . . . . . . . . . . . . . 1914--1937
Neetik Mukherjee A simple and effective technique to
locate quasi-degeneracy in a symmetric
double well potential . . . . . . . . . 1938--1944
Chang Hyeong Lee and
Kyung Duk Park and
Bongsoo Jang Multistage homotopy perturbation method
for nonlinear reaction networks . . . . 1945--1960
José Félix Gómez-Reyes and
Armando Ariza-Castolo Aliasing functions and a dynamic
approach to optimizing spectral widths
in $2$D experiments . . . . . . . . . . 1961--1980
Jack E. Graver and
Elizabeth J. Hartung and
Ahmed Y. Souid Clar and Fries numbers for benzenoids 1981--1989
Juan M. Romero and
O. González-Gaxiola and
R. Bernal-Jaquez Non-Hermitian Hydrogen atom . . . . . . 1990--2000
Ping Liu and
Junping Shi and
Yuwen Wang and
Xiuhong Feng Bifurcation analysis of
reaction-diffusion Schnakenberg model 2001--2019
Hakim Al Garalleh and
Ngamta Thamwattana and
Barry J. Cox and
James M. Hill Modelling interaction between ammonia
and nitric oxide molecules and
aquaporins . . . . . . . . . . . . . . . 2020--2032
G. Milani Closed form analytical approach for a
second order non-linear ODE interpreting
EPDM vulcanization with peroxides . . . 2033--2061
M. G. Marmorino Comparison and union of the Temple and
Bazley lower bounds . . . . . . . . . . 2062--2073
Hyung Ju Hwang and
Juan J. L. Velázquez Bistable stochastic biochemical
networks: large chemical networks and
systems with many molecules . . . . . . 2074--2103
M. L. Strekalov Relaxation of vibrational nonequilibrium
distributions: the effect of multiphoton
excitation on relaxation behavior . . . 2104--2119
Cataldo De Blasio and
Claudio Carletti and
Tapio Westerlund and
Mika Järvinen On modeling the dissolution of
sedimentary rocks in acidic
environments. An overview of selected
mathematical methods with presentation
of a case study . . . . . . . . . . . . 2120--2143
S. Anbumalar and
R. Ananda Natarajan and
P. Rameshbabu An algorithm for overlapped chromatogram
separation . . . . . . . . . . . . . . . 2144--2164
Chun-Sheng Jia and
Tao Chen and
Liang-Zhong Yi and
Shu-Rong Lin Equivalence of the deformed Rosen--Morse
potential energy model and Tietz
potential energy model . . . . . . . . . 2165--2172
Risong Li and
Fu Huang and
Yu Zhao A note on Li--Yorke chaos in a coupled
lattice system related with
Belusov--Zhabotinskii reaction . . . . . 2173--2178
D. N. Petrov and
B. M. Angelov Free ions Pr IV ($ 4 f^2$) and Tm IV ($
4 f^{12}$): intermediate versus LS
coupling scheme . . . . . . . . . . . . 2179--2186
Gyula Tasi and
László Nagy-Gyevi and
Roland Tóbiás and
Tamás S. Tasi Vector algebra and molecular symmetry: a
tribute to Professor Josiah Willard
Gibbs . . . . . . . . . . . . . . . . . 2187--2195
Esra Kir Arpat An eigenfunction expansion of the
non-selfadjoint Sturm--Liouville
operator with a singular potential . . . 2196--2213
S. Saha Ray Soliton solutions for time fractional
coupled modified KdV equations using new
coupled fractional reduced differential
transform method . . . . . . . . . . . . 2214--2229
Alla P. Toropova and
Andrey A. Toropov and
Tomasz Puzyn and
Emilio Benfenati and
Danuta Leszczynska and
Jerzy Leszczynski Optimal descriptor as a translator of
eclectic information into the prediction
of thermal conductivity of
micro-electro-mechanical systems . . . . 2230--2237
Vladimir R. Perovi\'c Novel algorithm for phylogenetic
analysis of proteins: application to
analysis of the evolution of H5N1
influenza viruses . . . . . . . . . . . 2238--2255
C. G. Jesudason and
A. A. J. Agung Erratum to: Reflections on the
conformation, topology and
thermodynamics of a polyelectrolyte
chain in the presence of counterions
with plausible applications . . . . . . 2256--2256
D. Vogt A simplified perturbation solution of
Michaelis--Menten kinetics equations in
a ``total'' framework . . . . . . . . . 2257--2263
Enrico Benassi Application of Redfield--Pólya's Theorem
to the enumeration of the substitution
isomers of linear polycyclic aromatic
hydrocarbons . . . . . . . . . . . . . . 2264--2270
Denis Michel and
Philippe Ruelle Seven competing ways to recover the
Michaelis--Menten equation reveal the
alternative approaches to steady state
modeling . . . . . . . . . . . . . . . . 2271--2284
Andrzej Wal Energy bands for finite two-dimensional
systems in a quantised magnetic field:
the symmetry of the model . . . . . . . 2285--2316
Hakim Al Garalleh and
Ngamta Thamwattana and
Barry J. Cox and
James M. Hill Modelling carbon dioxide molecule
interacting with aquaglyceroporin and
aquaporin-1 channels . . . . . . . . . . 2317--2327
Watcharakorn Thongchuay and
Puntip Toghaw and
Montri Maleewong Multilevel augmentation method with
wavelet bases for singularly perturbed
problem . . . . . . . . . . . . . . . . 2328--2339
ZaiTang Huang and
ChunTao Chen Random attractions and bifurcation for
the classical Rayleigh--van der Pol
equations with small noise . . . . . . . 2340--2353
Ottilia Fülöp and
Béla Barabás Three-dimensional chiral objects and
their star graph representations . . . . 2354--2360
M. Mahalakshmi and
G. Hariharan and
K. Kannan The wavelet methods to linear and
nonlinear reaction-diffusion model
arising in mathematical chemistry . . . 2361--2385
G. Hariharan and
R. Rajaraman A new coupled wavelet-based method
applied to the nonlinear
reaction-diffusion equation arising in
mathematical chemistry . . . . . . . . . 2386--2400
Shodhan Rao and
Arjan van der Schaft and
Bayu Jayawardhana A graph-theoretical approach for the
analysis and model reduction of
complex-balanced chemical reaction
networks . . . . . . . . . . . . . . . . 2401--2422
Rakhee Kuperkar and
D. M. Patel Surfactant induced one dimensional
unsaturated flow through porous media: a
classical mathematical approach . . . . 2423--2431
G. Hariharan and
R. Rajaraman Two reliable wavelet methods to
Fitzhugh--Nagumo (FN) and fractional FN
equations . . . . . . . . . . . . . . . 2432--2454
Balázs Boros On the dependence of the existence of
the positive steady states on the rate
coefficients for deficiency-one mass
action systems: single linkage class . . 2455--2490
Tadas Meskauskas and
Feliksas Ivanauskas and
Valdas Laurinavicius Degradation of substrate and/or product:
mathematical modeling of biosensor
action . . . . . . . . . . . . . . . . . 2491--2502
Yao-Lin Jiang and
Ji-Teng Jia On the determinant evaluation of quasi
penta-diagonal matrices and quasi
penta-diagonal Toeplitz matrices . . . . 2503--2513
Alexander I. Nesterov and
Gennady P. Berman and
José Manuel Sánchez Martínez and
Richard T. Sayre Noise-assisted quantum electron transfer
in photosynthetic complexes . . . . . . 2514--2541
Ibraheem Alolyan and
T. E. Simos A new four-step hybrid type method with
vanished phase-lag and its first
derivatives for each level for the
approximate integration of the
Schrödinger equation . . . . . . . . . . 2542--2571
Dzevad Belki\'c and
Karen Belki\'c Mechanistic description of survival of
irradiated cells: repair kinetics in Padé
linear-quadratic or differential
Michaelis--Menten model . . . . . . . . 2572--2607
Dzevad Belki\'c and
Karen Belki\'c Resolution enhancement as a key step
towards clinical implementation of
Padé-optimized magnetic resonance
spectroscopy for diagnostic oncology . . 2608--2637
Vladimir R. Rosenfeld Another form of the transmission
function . . . . . . . . . . . . . . . . 2639--2643
Vladimir R. Rosenfeld Selfcomplementary, selfreverse cyclic
nucleotide sequences codonically
invariant under frame shifting . . . . . 2644--2653
M. Alper Tunga and
Metin Demiralp A novel method for multivariate data
modelling: Piecewise Generalized EMPR 2654--2667
Bo Li and
Banghe Li Quasi-Steady-State Laws in reversible
model of enzyme kinetics . . . . . . . . 2668--2686
Dariusz Szczepanik and
Janusz Mrozek Minimal set of molecule-adapted atomic
orbitals from maximum overlap criterion 2687--2698
B. A. Mamedov Analytical evaluation of the
Marcus--Hush--Chidsey function using
binomial expansion theorem and Error
functions . . . . . . . . . . . . . . . 2699--2703
Priti Kumar Roy and
Sumit Nandi and
Mithun Kumar Ghosh Modeling of a control induced system for
product formation in enzyme kinetics . . 2704--2717
Chandan Raychaudhury and
Debnath Pal Information content of molecular graph
and prediction of gas phase thermal
entropy of organic compounds . . . . . . 2718--2730
Kinshuk Banerjee and
Gautam Gangopadhyay Realization of vibronic entanglement in
terms of tunneling current in an
artificial molecule . . . . . . . . . . 2731--2745
Nikolay A. Tikhonov and
Gleb B. Sidelnikov Quantitative analysis of physical
factors that determine the behavior of
activity coefficients of electrolytes 2746--2756
Jerzy Cioslowski Note on the asymptotic isomer count of
large fullerenes . . . . . . . . . . . . 1--5
Beata Sta\'skiewicz and
Wojciech Okrasi\'nski On approximate mathematical modeling of
the vapor--liquid coexistence curves by
the van der Waals equation of state and
non-classical value of the critical
exponent . . . . . . . . . . . . . . . . 6--22
Xiao-Sheng Cheng and
Yujuan Lei and
Weiling Yang The Homfly polynomial of double
crossover links . . . . . . . . . . . . 23--41
Roman F. Nalewajski Communications in molecules: local and
multi-configuration channels and their
entropic descriptors of bond
multiplicity and composition . . . . . . 42--71
Roman F. Nalewajski On phases and interference of local
communications in molecules . . . . . . 72--92
Ilona Nagy and
János Tóth Quadratic first integrals of kinetic
differential equations . . . . . . . . . 93--114
Eva-Henrietta Dulf and
Cristina I. Muresan and
Mihaela L. Unguresan Modeling the ($^{15}$N) isotope
separation column . . . . . . . . . . . 115--131
Piotr Waz and
Dorota Bieli\'nska-Waz and
Ashesh Nandy Descriptors of $2$D-dynamic graphs as a
classification tool of DNA sequences . . 132--140
Hernando Quevedo and
Diego Tapias Geometric description of chemical
reactions . . . . . . . . . . . . . . . 141--161
Damian Mikulski and
Marcin Molski and
Jerzy Konarski and
Krzysztof Eder The construction of ladder operators and
coherent states for the Wei Hua
anharmonic oscillator using the
supersymmetric quantum mechanics . . . . 162--173
Francisco M. Fernández Perturbation theory for confined systems 174--177
Reza Zahed and
Hesam Sharifi A new approach to maturity of molecules
by rationality of finite groups . . . . 178--187
Bijay K. Agarwalla and
Sainyam Galhotra and
J. K. Bhattacharjee Diffusion driven instability to a drift
driven one: Turing patterns in the
presence of an electric field . . . . . 188--197
Milan Randi\'c and
Rok Orel Canonical labels for protein spots of
proteomics maps . . . . . . . . . . . . 198--212
Marija P. Stani\'c and
Ivan Gutman Towards a definition of
almost-equienergetic graphs . . . . . . 213--221
Kristina Mallory and
Robert A. Van Gorder A transformed time-dependent
Michaelis--Menten enzymatic reaction
model and its asymptotic stability . . . 222--230
Sharmistha Dhatt and
Kamal Bhattacharyya Accurate estimates of asymptotic indices
via fractional calculus . . . . . . . . 231--239
Yonglei Fang and
Xiong You New optimized two-derivative
Runge--Kutta type methods for solving
the radial Schrödinger equation . . . . . 240--254
Randolph Rach and
Jun-Sheng Duan and
Abdul-Majid Wazwaz Solving coupled Lane--Emden boundary
value problems in catalytic diffusion
reactions by the Adomian decomposition
method . . . . . . . . . . . . . . . . . 255--267
Brandy N. Morneau and
Jaclyn M. Kubala and
Carl Barratt and
Pauline M. Schwartz Analysis of a chemical model system
leading to chiral symmetry breaking:
Implications for the evolution of
homochirality . . . . . . . . . . . . . 268--282
J. S. Dehesa and
A. Guerrero and
J. L. López and
P. Sánchez-Moreno Asymptotics ( $ p \rightarrow \infty $ )
of $ L_p $-norms of hypergeometric
orthogonal polynomials . . . . . . . . . 283--300
James Emil Avery and
John Scales Avery Molecular integrals for Slater type
orbitals using Coulomb Sturmians . . . . 301--312
Xuezhuang Zhao and
Jianxia Cui and
Zucheng Li and
Zhenfeng Shang and
Xiufang Xu and
Shengkai Xing and
Guichang Wang and
Ruifang Li Symmetries and fuzzy symmetries of
Carbon nanotubes . . . . . . . . . . . . 313--354
A. S. Padmanabhan Growing self avoiding walk trees . . . . 355--367
Shyamal Kumar Biring and
Rahul Sharma and
Pinaki Chaudhury A new adaptive mutation simulated
annealing algorithm: application to the
study of pure and mixed Pt--Pd clusters 368--397
Eisuke Chikayama and
Yasuhiro Sunaga and
Shigeho Noda and
Hideo Yokota Solvable model for chemical oscillations 399--406
Ashley Donovan and
Vincent Beltrani and
Herschel Rabitz Local topology at limited resource
induced suboptimal traps on the quantum
control landscape . . . . . . . . . . . 407--429
Benjamin E. McNealy and
Joshua L. Hertz Extended Poisson--Nernst--Planck
modeling of membrane blockage via
insoluble reaction products . . . . . . 430--440
Martina Costa Reis and
Yongqi Wang and
Adalberto Bono Maurizio Sacchi Bassi A continuum thermodynamical approach to
electrochemical systems . . . . . . . . 441--463
G. Milani and
F. Milani Effective closed form starting point
determination for kinetic model
interpreting NR vulcanized with sulphur 464--488
Prangsai Tiangtrong and
Duangkamon Baowan Encapsulation behaviours of
nanoparticles entering two-section
carbon nanotubes . . . . . . . . . . . . 489--503
Kim Johannessen The exact solution to the
one-dimensional Poisson--Boltzmann
equation with asymmetric boundary
conditions . . . . . . . . . . . . . . . 504--507
Shinsaku Fujita Symmetry-itemized enumeration of
quadruplets of RS-stereoisomers: I ---
The fixed-point matrix method of the
USCI approach combined with the
stereoisogram approach . . . . . . . . . 508--542
Shinsaku Fujita Symmetry-itemized enumeration of
quadruplets of RS-stereoisomers. II. The
partial-cycle-index method of the USCI
approach combined with the stereoisogram
approach . . . . . . . . . . . . . . . . 543--574
Jakob Wallner and
Manfred Kühleitner and
Norbert Brunner and
Gabriele Lhota and
Karola Vorauer-Uhl Application of the log-normal model for
long term high affinity antibody/antigen
interactions using Bio-Layer
Interferometry . . . . . . . . . . . . . 575--587
Roman F. Nalewajski On phase-equilibria in molecules . . . . 588--612
Abdul-Majid Wazwaz The variational iteration method for
solving the Volterra
integro-differential forms of the
Lane--Emden equations of the first and
the second kind . . . . . . . . . . . . 613--626
A. S. Padmanabhan and
Susamma Jacob Self avoiding walk trees and laces . . . 627--645
Daniela V. Coelho and
João Brandão Building symmetric polynomials to fit a
potential energy surface: application to
an A$_2$B$_2$ molecule . . . . . . . . . 646--653
Wolfgang Quapp and
Josep Maria Bofill Level sets as progressing waves: an
example for wake-free waves in every
dimension . . . . . . . . . . . . . . . 654--664
Johannes W. R. Martini and
Michael Habeck and
Martin Schlather A derivation of the Grand Canonical
Partition Function for systems with a
finite number of binding sites using a
Markov chain model for the dynamics of
single molecules . . . . . . . . . . . . 665--674
Jonathan J. Crofts and
Ernesto Estrada A statistical mechanics description of
environmental variability in metabolic
networks . . . . . . . . . . . . . . . . 675--688
Feliksas Ivanauskas and
Pranas Katauskis and
Valdas Laurinavicius Mathematical modeling of biosensor
action in the region between diffusion
and kinetic modes . . . . . . . . . . . 689--702
Krishnan Balasubramanian Generalization of the Harary--Palmer
power group theorem to all irreducible
representations of object and color
groups --- color combinatorial group
theory . . . . . . . . . . . . . . . . . 703--728
Boris Horvat and
Gasper Jaklic and
Iztok Kavkler and
Milan Randi\'c Rank of Hadamard powers of Euclidean
distance matrices . . . . . . . . . . . 729--740
Kinshuk Banerjee A model of cooperativity based on
restricted binding: kinetic and
thermodynamic analysis . . . . . . . . . 741--753
Zaitang Huang and
Junfei Cao and
Ting Jiang Dynamics of stochastic Lorenz family of
chaotic systems with jump . . . . . . . 754--774
Risong Li Comment on ``A note on the principal
measure and distributional $ (p,
q)$-chaos of a coupled lattice system
related with Belusov--Zhabotinskii
reaction'' . . . . . . . . . . . . . . . 775--780
Alexander Bujotzek and
Ole Schütt and
Adam Nielsen and
Konstantin Fackeldey and
Marcus Weber ZIBgridfree: efficient conformational
analysis by partition-of-unity coupling 781--804
Michael Schutte and
Matthias Dehmer Large-scale analysis of structural
branching measures . . . . . . . . . . . 805--819
Kinshuk Banerjee and
Kamal Bhattacharyya Entropy production as a universal
functional of reaction rate: chemical
networks close to steady states . . . . 820--832
T. E. Simos An explicit four-step method with
vanished phase-lag and its first and
second derivatives . . . . . . . . . . . 833--855
Metrose Metsidik Semi-Cartesian product of graphs . . . . 856--865
Cosar Gözükirmizi and
Metin Demiralp Probabilistic evolution approach for the
solution of explicit autonomous ordinary
differential equations. Part 1:
Arbitrariness and equipartition theorem
in Kronecker power series . . . . . . . 866--880
Cosar Gözükirmizi and
Metin Demiralp Probabilistic evolution approach for the
solution of explicit autonomous ordinary
differential equations. Part 2: Kernel
separability, space extension, and,
series solution via telescopic matrices 881--898
Mustafa Demirplak Uniqueness of equilibrium in the Haber
synthesis of ammonia . . . . . . . . . . 899--916
Ibraheem Alolyan and
T. E. Simos A Runge--Kutta type four-step method
with vanished phase-lag and its first
and second derivatives for each level
for the numerical integration of the
Schrödinger equation . . . . . . . . . . 917--947
Laszlo Tarko The effect of the diversity of molecules
in sets and similarity of sets on the
quality of prediction in QSAR studies 948--965
Toshikatsu Koga Electron-pair shell density
approximation applied to inner and outer
densities of atoms . . . . . . . . . . . 966--976
Jack E. Graver and
Elizabeth J. Hartung Kekuléan benzenoids . . . . . . . . . . . 977--989
Elizabeth J. Hartung Clar chains and a counterexample . . . . 990--1006
Keith B. Oldham The propagation of radiation through a
medium containing a component that
absorbs the radiation and is steadily
destroyed by it . . . . . . . . . . . . 1007--1019
J. Vigo-Aguiar Applied differential equations and
related computational mathematics in
chemistry . . . . . . . . . . . . . . . 1021--1022
B. Cantó and
C. Coll and
E. Sánchez and
S. C. Cardona and
J. Navarro-Laboulais On identifiability for chemical systems
from measurable variables . . . . . . . 1023--1035
L. Bayón and
J. M. Grau and
M. M. Ruiz and
P. M. Suárez Optimal control of a linear unbranched
chemical process with $n$ steps: the
quasi-analytical solution . . . . . . . 1036--1049
J. Vigo-Aguiar and
Higinio Ramos A strategy for selecting the frequency
in trigonometrically-fitted methods
based on the minimization of the local
truncation errors and the total energy
error . . . . . . . . . . . . . . . . . 1050--1058
M. Teresa de Bustos Muñoz and
Juan L. G. Guirao and
Jesús Vigo-Aguiar Decomposition of pseudo-radioactive
chemical products with a mathematical
approach . . . . . . . . . . . . . . . . 1059--1065
S. Saha Ray and
A. K. Gupta Comparative analysis of variational
iteration method and Haar wavelet method
for the numerical solutions of
Burgers--Huxley and Huxley equations . . 1066--1080
Shiwei Liu and
Juan Zheng and
Yonglei Fang A new embedded $ 5 (3) $ pair of
modified Runge--Kutta--Nyström methods
for the numerical solution of the
Schrödinger equation . . . . . . . . . . 1081--1098
Randhir Singh and
Jitendra Kumar and
Gnaneshwar Nelakanti Approximate series solution of
fourth-order boundary value problems
using decomposition method with Green's
function . . . . . . . . . . . . . . . . 1099--1118
S. Miraboutalebi and
L. Rajaei Solutions of $N$-dimensional Schrödinger
equation with Morse potential via
Laplace transforms . . . . . . . . . . . 1119--1128
Víctor Delgado An stable approach to a kind of problems
involving the inversion of a Volterra
integral equation of the first kind:
application to X-ray fluorescence
analysis . . . . . . . . . . . . . . . . 1129--1136
Valentino A. Simpao Real wavefunction from Generalised
Hamiltonian Schrödinger Equation in
quantum phase space via HOA (Heaviside
Operational Ansatz): exact analytical
results . . . . . . . . . . . . . . . . 1137--1155
Zhenquan Li Accuracy analysis of a mesh refinement
method using benchmarks of $2$-D
lid-driven cavity flows and finer meshes 1156--1170
Alla P. Toropova and
Andrey A. Toropov and
Valentin O. Kudyshkin and
Danuta Leszczynska and
Jerzy Leszczynski Optimal descriptors as a tool to predict
the thermal decomposition of polymers 1171--1181
Leonor Alvarado-Soto and
Luis Alvarez-Thon and
Rodrigo Ramirez-Tagle Aspects of spin-orbit effects in
compounds containing heavy elements . . 1182--1190
Ying Liu and
Michael G. B. Drew and
Yue Liu A mathematical approach to chemical
equilibrium theory for gaseous systems
--- III: $ \mathrm {Q}_p $, $ \mathrm
{Q}_c $, and $ \mathrm {Q}_x $ . . . . . 1191--1200
Dzevad Belki\'c Survival of radiation-damaged cells via
mechanism of repair by pool molecules:
the Lambert function as the exact
analytical solution of coupled kinetic
equations . . . . . . . . . . . . . . . 1201--1252
Dzevad Belki\'c Repair of irradiated cells by
Michaelis--Menten enzyme catalysis: the
Lambert function for integrated rate
equations in description of surviving
fractions . . . . . . . . . . . . . . . 1253--1291
Roman F. Nalewajski Quantum information descriptors and
communications in molecules . . . . . . 1292--1323
S. A. Khuri and
Abdul-Majid Wazwaz A variational approach for a class of
nonlocal elliptic boundary value
problems . . . . . . . . . . . . . . . . 1324--1337
Andrey V. Shobukhov and
Dmitry S. Maximov Exact steady state solutions in
symmetrical Nernst--Planck--Poisson
electrodiffusive models . . . . . . . . 1338--1349
V. Skakauskas and
P. Katauskis Spillover in monomer-monomer reactions
on supported catalysts: dynamic
mean-field study . . . . . . . . . . . . 1350--1363
Damian Mikulski and
Krzysztof Eder and
Jerzy Konarski Approximate analytical solutions of the
stationary radial Schrödinger equation
with new anharmonic potentials . . . . . 1364--1371
I. V. Toranzo and
J. S. Dehesa and
P. Sánchez-Moreno Frequency moments, $ L_q $ norms and
Rényi entropies of general hypergeometric
polynomials . . . . . . . . . . . . . . 1372--1385
János Rudan and
Gábor Szederkényi and
Katalin M. Hangos and
Tamás Péni Polynomial time algorithms to determine
weakly reversible realizations of
chemical reaction networks . . . . . . . 1386--1404
Amlan K. Roy Ro-vibrational spectroscopy of molecules
represented by a Tietz--Hua oscillator
potential . . . . . . . . . . . . . . . 1405--1413
Antti Pohjoranta and
Robert Tenno Microvia fill process model and control 1414--1440
Tonghua Zhang and
Zhenzhen Chen and
Maoan Han Dynamical analysis of a stochastic model
for cascaded continuous flow bioreactors 1441--1459
Maria Emelianenko and
Diego Torrejon and
Matthew A. DeNardo and
Annika K. Socolofsky and
Alexander D. Ryabov and
Terrence J. Collins Estimation of rate constants in
nonlinear reactions involving chemical
inactivation of oxidation catalysts . . 1460--1476
Ying Yang and
Yanan Zhao and
Daqing Jiang The dynamics of the stochastic
multi-molecule biochemical reaction
model . . . . . . . . . . . . . . . . . 1477--1495
Jose A. C. Bispo and
Carlos F. S. Bonafe and
Marília L. C. Silva and
Ivo H. P. Andrade and
Giovani B. M. Carvalho Applying structural transition theory to
describe enzyme kinetics in
heterogeneous systems . . . . . . . . . 1497--1513
Shinsaku Fujita Three aspects of an absolute
configuration on the basis of the
stereoisogram approach and revised
terminology on related stereochemical
concepts . . . . . . . . . . . . . . . . 1514--1534
Ram Jiwari and
Jinyun Yuan A computational modeling of two
dimensional reaction-diffusion
Brusselator system arising in chemical
processes . . . . . . . . . . . . . . . 1535--1551
Damian Mikulski and
Krzysztof Eder and
Jerzy Konarski The supersymmetric quantum mechanics
theory and Darboux transformation for
the Morse oscillator with an approximate
rotational term . . . . . . . . . . . . 1552--1562
Forrest H. Kaatz and
Adhemar Bultheel Informational thermodynamic model for
nanostructures . . . . . . . . . . . . . 1563--1575
Francisco M. Fernández Bound states of a charged particle in
the field of an electric quadrupole in
two dimensions . . . . . . . . . . . . . 1576--1580
Kecai Deng and
Jianguo Qian Enumerating stereo-isomers of tree-like
polyinositols . . . . . . . . . . . . . 1581--1598
Timothy B. Boykin Effective interactions and block
diagonalization in quantum-mechanical
problems . . . . . . . . . . . . . . . . 1599--1609
Damian Mikulski and
Krzysztof Eder and
Marcin Molski The algebraic approach for the
derivation of ladder operators and
coherent states for the Goldman and
Krivchenkov oscillator by the use of
supersymmetric quantum mechanics . . . . 1610--1623
Karl Wirth and
André S. Dreiding Relations between edge lengths, dihedral
and solid angles in tetrahedra . . . . . 1624--1638
Kamal Bhattacharyya Restrictions on second order response
properties of quantum states . . . . . . 1639--1646
Francisco Garcia-Sevilla and
Manuela Garcia-Moreno and
Maria D. Masia and
Ricardo Gomez-Ladron de Guevara and
Maria M. Garcia-Molina and
Enrique Arribas and
Milagros Molina-Alarcon and
Maria L. Amo and
Ramon Varon Linear compartmental systems. III.
Application to enzymatic reactions . . . 1647--1674
Francisco Garcia-Sevilla and
Manuela Garcia-Moreno and
Maria D. Masia and
Ricardo Gomez-Ladron de Guevara and
Maria M. Garcia-Molina and
Enrique Arribas and
Milagros Molina-Alarcon and
Maria L. Amo and
Ramon Varon Linear compartmental systems. IV. A
software, under MS-Windows, for
obtaining the instantaneous species
concentrations in enzyme systems . . . . 1675--1689
T. E. Simos A new explicit hybrid four-step method
with vanished phase-lag and its
derivatives . . . . . . . . . . . . . . 1690--1716
Shinsaku Fujita Symmetry-itemized enumeration of
RS-stereoisomers of allenes. I. The
fixed-point matrix method of the USCI
approach combined with the stereoisogram
approach . . . . . . . . . . . . . . . . 1717--1750
Shinsaku Fujita Symmetry-itemized enumeration of
RS-stereoisomers of allenes: II-the
partial-cycle-index method of the USCI
approach combined with the stereoisogram
approach . . . . . . . . . . . . . . . . 1751--1793
Diego R. Alcoba and
Gustavo E. Massaccesi and
Ofelia B. Oña and
Juan J. Torres-Vega and
Luis Lain and
Alicia Torre Symmetry-adapted formulation of the
combined $G$-particle-hole hypervirial
equation and Hermitian operator method 1794--1806
Saihua Liu and
Jianping Ou and
Youchuang Lin On $k$-resonance of grid graphs on the
plane, torus and cylinder . . . . . . . 1807--1816
Kanes Sumetpipat and
Richard K. F. Lee and
Barry J. Cox and
James M. Hill and
Duangkamon Baowan Carbon nanotori and nanotubes
encapsulating carbon atomic-chains . . . 1817--1830
Rainer Kwang-Hua Chu Effect of activation volume on the
defect-induced anomalous electronic
transport in Rb$_{0.8}$Fe$_2$Se$_2$ . . 1831--1840
Fuliang Lu and
Yajun Gong and
Houchun Zhou The spectrum and spanning trees of
polyominos on the torus . . . . . . . . 1841--1847
Ramon Carbó-Dorca Multimolecular polyhedra and QSPR . . . 1848--1856
Zeki C. Kuruoglu Multi-variate Bateman method for
two-body scattering without partial-wave
decomposition . . . . . . . . . . . . . 1857--1869
Ali Shokri and
Hosein Saadat Trigonometrically fitted high-order
predictor-corrector method with
phase-lag of order infinity for the
numerical solution of radial Schrödinger
equation . . . . . . . . . . . . . . . . 1870--1894
T. E. Simos An explicit linear six-step method with
vanished phase-lag and its first
derivative . . . . . . . . . . . . . . . 1895--1920
Roman F. Nalewajski Quantum information approach to
electronic equilibria: molecular
fragments and non-equilibrium
thermodynamic description . . . . . . . 1921--1948
Ramon Carbó-Dorca and
Emili Besalú A postulate involving quantum mechanical
momentum in position space, density
function expression of the kinetic
energy and Heisenberg's uncertainty
relation . . . . . . . . . . . . . . . . 1949--1967
Artit Hutem and
Sutee Boonchui Evaluation of correlation functions and
wave-functions of the Gaussian random
potentials by numerical shooting method 1968--1977
Dimitar Petrov Spin correlation in Pr IV and Tm IV free
ions . . . . . . . . . . . . . . . . . . 1978--1983
Junfei Cao and
Zaitang Huang and
Caibin Zeng Weighted pseudo almost automorphic
classical solutions and optimal mild
solutions for fractional differential
equations and application in fractional
reaction-diffusion equations . . . . . . 1984--2012
Michael J. Bucknum and
Eduardo A. Castro Preservation of C hexagons in the
transformation of C allotropes . . . . . 2013--2019
Feliksas Ivanauskas and
Albertas Malinauskas and
Liana Stonkiene Modeling of electrocatalysis at
polyaniline-modified electrodes:
autoacceleration of the process by the
reaction product . . . . . . . . . . . . 2020--2029
Randhir Singh and
Gnaneshwar Nelakanti and
Jitendra Kumar A new efficient technique for solving
two-point boundary value problems for
integro-differential equations . . . . . 2030--2051
Genyuan Li and
Herschel Rabitz Analytical HDMR formulas for functions
expressed as quadratic polynomials with
a multivariate normal distribution . . . 2052--2073
Liqiang Feng and
Hang Liu and
Xingjiang Liu Polarized gating assisted generation of
the ultrashort extreme-ultraviolet
sources . . . . . . . . . . . . . . . . 2074--2086
Ibraheem Alolyan and
T. E. Simos A family of explicit linear six-step
methods with vanished phase-lag and its
first derivative . . . . . . . . . . . . 2087--2118
M. L. Glasser Quantum mechanics of a simulated
trihydrogen dication . . . . . . . . . . 2119--2127
Francisco M. Fernández The Hellmann--Feynman theorem for
statistical averages . . . . . . . . . . 2128--2132
Abdul-Majid Wazwaz A coupled Ramani equation: multiple
soliton solutions . . . . . . . . . . . 2133--2140
A. Thilagam Exciton propagation via quantum walks
based on non-Hermitian coin flip
operations . . . . . . . . . . . . . . . 2141--2160
Muzaffer Ayvaz and
Metin Demiralp Probabilistic evolution approach to the
expectation value dynamics of quantum
mechanical operators, part I: integral
representation of Kronecker power series
and multivariate Hausdorff moment
problems . . . . . . . . . . . . . . . . 2161--2182
Erwin Lalik Chaos in oscillatory sorption of
hydrogen in palladium . . . . . . . . . 2183--2196
Jiangtao Peng Sparse matrix transform based weight
updating in partial least squares
regression . . . . . . . . . . . . . . . 2197--2209
Ágnes Szabados and
Zsuzsanna Tóth Löwdin's bracketing function revisited 2210--2221
Ji-Teng Jia and
Qiong-Xiang Kong A symbolic algorithm for periodic
tridiagonal systems of equations . . . . 2222--2233
Ahmed Hussein Msmali and
Mark I. Nelson and
Maureen P. Edwards Quadratic autocatalysis with non-linear
decay . . . . . . . . . . . . . . . . . 2234--2258
Kinshuk Banerjee On the flux-force partitioning and
non-equilibrium thermodynamics near a
steady state . . . . . . . . . . . . . . 2259--2270
Tiago Palmeira and
Mário N. Berberan-Santos Distinctive characteristics of the decay
function for phosphorescence in the
presence of reabsorption . . . . . . . . 2271--2276
S. Saha Ray and
A. K. Gupta A two-dimensional Haar wavelet approach
for the numerical simulations of time
and space fractional Fokker--Planck
equations in modelling of anomalous
diffusion systems . . . . . . . . . . . 2277--2293
Muzaffer Ayvaz and
Metin Demiralp Probabilistic evolution approach to the
expectation value dynamics of quantum
mechanical operators, part II: the use
of mathematical fluctuation theory . . . 2294--2315
Damian Mikulski and
Krzysztof Eder and
Jerzy Konarski Fredholm integral equation for the
perturbation theory in quantum mechanics 2317--2321
Francisco M. Fernández On the crossing of the energy levels of
a parameter-dependent quantum-mechanical
Hamiltonian . . . . . . . . . . . . . . 2322--2329
Ivan Gutman Frank model with limited resources . . . 2330--2333
Ibraheem Alolyan and
T. E. Simos A hybrid type four-step method with
vanished phase-lag and its first, second
and third derivatives for each level for
the numerical integration of the
Schrödinger equation . . . . . . . . . . 2334--2379
Jin-Wei Duan and
Wei Li and
Xiao-Wei Li and
Guang Hu and
Wen-Yuan Qiu Molecular design of DNA polyhedra based
on genus . . . . . . . . . . . . . . . . 2380--2394
Gustavo A. Arteca and
Laura Laverdure and
O. Tapia Constructing quantum mechanical models
from diabatic schemes: external field
modulation of effective energy barriers
for bond breaking/formation processes 2395--2410
Mikhail L. Strekalov An exact analytical solution to the
master equation for the
vibration-dissociation process of Morse
oscillators . . . . . . . . . . . . . . 2411--2422
Christina Graves and
Stephen J. Graves Counting symmetric and near-symmetric
fullerene patches . . . . . . . . . . . 2423--2441
Maria D. Masia and
Manuela Garcia-Moreno and
Francisco Garcia-Sevilla and
Julio Escribano and
Milagros Molina-Alarcon and
Maria L. Amo-Saus and
Enrique Arribas and
Ramon Varon Analysis of the fractional modification
of the monocyclic enzyme cascades,
defined in an alternative way involving
the two forms of the modified protein 2442--2458
Manju Sharma and
Aditya Kaushik and
Chenglin Li Analytic approximation to delayed
convection dominated systems through
transforms . . . . . . . . . . . . . . . 2459--2474
Guido Dell'Acqua and
Alberto Maria Bersani On the appropriate use of asymptotic
expansions in enzyme kinetics . . . . . 2475--2481
Jin Hyuk Choi and
Hyunsoo Kim and
Rathinasamy Sakthivel Exact solution of the Wick-type
stochastic fractional coupled KdV
equations . . . . . . . . . . . . . . . 2482--2493
Ronald Li and
Robert A. Van Gorder and
Kristina Mallory and
Kuppalappalle Vajravelu Solution method for the transformed
time-dependent Michaelis--Menten
enzymatic reaction model . . . . . . . . 2494--2506
Shaojie Chen and
Xingye Zhang and
Zhiyang Liu and
Ziyi Ge Theoretical calculation on relationship
between molecular structure and band gap
of benzo[1,2-b:4,5-b']dithiophene based
homopolymer . . . . . . . . . . . . . . 2507--2519
Jerzy Cioslowski and
Joanna Albin Electrostatic self-energies of discrete
charge distributions on Jordan curves 2520--2531
Ying Yang and
Daqing Jiang Dynamics of the stochastic low
concentration trimolecular chemical
reaction model . . . . . . . . . . . . . 2532--2545
Evrim Korkmaz Özay and
Metin Demiralp Reductive enhanced multivariance product
representation for multi-way arrays . . 2546--2558
Jian-Fen Du and
Ping Guo and
Chun-Sheng Jia D-dimensional energies for scandium
monoiodide . . . . . . . . . . . . . . . 2559--2569
Xiaoqin P. Wu and
Matthewos Eshete Bautin bifurcation for the
Lengyel--Epstein system . . . . . . . . 2570--2580
Andre Laestadius Kohn--Sham theory in the presence of
magnetic field . . . . . . . . . . . . . 2581--2595
Alexandra Goeke and
Sebastian Walcher A constructive approach to quasi-steady
state reductions . . . . . . . . . . . . 2596--2626
Ekin Ugurlu and
Elgiz Bairamov On the rate of the convergence of the
characteristic values of an integral
operator associated with a dissipative
fourth order differential operator in
lim-4 case with finite transmission
conditions . . . . . . . . . . . . . . . 2627--2644
Amlan K. Roy Ground and excited states of spherically
symmetric potentials through an
imaginary-time evolution method:
application to spiked harmonic
oscillators . . . . . . . . . . . . . . 2645--2662
Rodrick Wallace Extending Swerdlow's hypothesis:
statistical models of mitochondrial
deterioration and aging . . . . . . . . 2663--2679
Dzevad Belki\'c and
Karen Belki\'c Padé optimization of noise-corrupted
magnetic resonance spectroscopic time
signals from fibroadenoma of the breast 2680--2713
Roman F. Nalewajski Entropic descriptors of quantum
communications in molecules . . . . . . 1--28
Duangkamon Baowan and
Volkhard Helms Quantitative study of BSA coating silica
nanoparticle . . . . . . . . . . . . . . 29--40
Josep Maria Bofill and
Wolfgang Quapp and
Efrem Bernuz Some remarks on the model of the
extended gentlest ascent dynamics . . . 41--57
Patrick Cassam-Chena\"\i and
Guillaume Dhont and
Frédéric Patras A fast algorithm for the construction of
integrity bases associated to
symmetry-adapted polynomial
representations: application to
tetrahedral XY$_4$ molecules . . . . . . 58--85
János Tóth and
Attila László Nagy and
István Gyula Zsély Structural analysis of combustion
mechanisms . . . . . . . . . . . . . . . 86--110
Aya Al-Zarka and
Afnan Alagha and
S. Timoshin Transient behaviour in RDA systems of
the Schnakenberg type . . . . . . . . . 111--127
Wei Hua and
Yan Lyu and
Xue Shen Liu Interference of two Bose--Einstein
condensates with varying initial
conditions . . . . . . . . . . . . . . . 128--136
Neetik Mukherjee A simulated annealing based study of the
effect of Gaussian perturbation in
quartic oscillator and quadratic double
well potentials . . . . . . . . . . . . 137--150
Wenjin Zhou and
Allison M. Rossetto Finding protein thermostability and
spin-coupling constant using Bayesian
statistics . . . . . . . . . . . . . . . 151--161
Wenjin Zhou and
Allison M. Rossetto Erratum to: Finding protein
thermostability and spin-coupling
constant using Bayesian statistics . . . 162--162
Nikolay A. Tikhonov and
Gleb B. Sidelnikov Quantitative analysis of physical
factors that determine the behavior of
activity coefficients of electrolytes.
II. Dependence on temperature . . . . . 163--170
Ramon Carbó-Dorca Quantum polyhedra, definitions,
statistics and the construction of a
collective quantum similarity index . . 171--182
Nils A. Baas and
Nadrian C. Seeman and
Andrew Stacey Synthesising topological links . . . . . 183--199
Won Sang Chung Modified $q$-deformed Tamm--Dancoff
oscillators as a model for vibrations of
polyatomic molecule . . . . . . . . . . 200--206
Jasintha Quadras and
A. Sajiya Merlin Mahizl and
Indra Rajasingh and
R. Sundara Rajan Domination in certain chemical graphs 207--219
Vladimir Vladimirovich Gubernov and
Jong Soo Kim The fast-time instability map of Liñán's
diffusion-flame regime . . . . . . . . . 220--235
Francisco M. Fernández and
Diego R. Alcoba and
Ofelia B. Oña and
Alicia Torre and
Luis Lain Electronic densities in systems with
fractionally charged nuclei: a symmetry
breaking study . . . . . . . . . . . . . 236--249
J. Robert Michael and
Tibor Koritsanszky Validation of convolution approximation
to the thermal-average electron density 250--259
Shinsaku Fujita Stereoisograms for three-membered
heterocycles: I. Symmetry-itemized
enumeration of oxiranes under an
RS-stereoisomeric group . . . . . . . . 260--304
Shinsaku Fujita Stereoisograms for three-membered
heterocycles: II. Chirality,
RS-stereogenicity, and
ortho-stereogenicity on the basis of the
proligand-promolecule model . . . . . . 305--352
Shinsaku Fujita Stereoisograms for three-membered
heterocycles: III. R/S-stereodescriptors
for characterizing the RS-stereogenic
aspect of absolute configuration . . . . 353--373
E. Assémat and
T. Chambrion and
D. Sugny On the control by electromagnetic fields
of quantum systems with infinite
dimensional Hilbert space . . . . . . . 374--385
Cong Li and
Yunchao Wu and
Zheng Chen Effects of reaction reversibility on
ignition and flame propagation . . . . . 386--401
T. E. Simos A new explicit four-step method with
vanished phase-lag and its first and
second derivatives . . . . . . . . . . . 402--429
Alicia Cordero and
Javier G. Maimó and
Juan R. Torregrosa and
María P. Vassileva Solving nonlinear problems by
Ostrowski--Chun type parametric families 430--449
Jorge Ignacio Martínez-Araya Why is the dual descriptor a more
accurate local reactivity descriptor
than Fukui functions? . . . . . . . . . 451--465
A. Thilagam Natural light harvesting systems:
unraveling the quantum puzzles . . . . . 466--494
Jan Turulski Dimension of the Gibbs function
topological manifold: 1. Graph
representation of the thermodynamic
equilibrium state . . . . . . . . . . . 495--513
Jan Turulski Erratum to: Dimension of the Gibbs
function topological manifold: 1. Graph
representation of the thermodynamic
equilibrium state . . . . . . . . . . . 514--516
Jan Turulski Dimension of the Gibbs function
topological manifold: 2.
Thermodynamically stable binary
quasicrystals: Reality or artefact? . . 517--526
Jan Turulski Erratum to: Dimension of the Gibbs
function topological manifold: 2.
Thermodynamically stable binary
quasicrystals: Reality or artefact? . . 527--527
Alexey V. Akimov and
Oleg V. Prezhdo Analysis of self-consistent extended
Hückel theory (SC-EHT): a new look at the
old method . . . . . . . . . . . . . . . 528--550
Shu-Chuan Chen and
Dan M. Hayden and
Stanley S. Young The wavelet transforms and statistical
models for near infrared spectra
analysis . . . . . . . . . . . . . . . . 551--572
J. S. Dehesa and
A. Guerrero and
P. Sánchez-Moreno Entropy and complexity analysis of the
$D$-dimensional rigid rotator and
hyperspherical harmonics . . . . . . . . 573--589
Ramon Carbó-Dorca Coulomb repulsion, point-like nuclear
charges, Dirac paradox, soft nuclear
charge density and hypermultiplet
nuclear repulsion . . . . . . . . . . . 590--603
V. Skakauskas and
P. Katauskis Modelling dimer-dimer reactions on
supported catalysts . . . . . . . . . . 604--617
Tapas Das A Laplace transform approach to find the
exact solution of the $N$-dimensional
Schrödinger equation with Mie-type
potentials and construction of Ladder
operators . . . . . . . . . . . . . . . 618--628
Josef Paldus and
Tokuei Sako and
Geerd H. F. Diercksen On the cluster structure of linear-chain
fermionic wave functions . . . . . . . . 629--650
Karl K. Sabelfeld and
Oliver Brandt and
Vladimir M. Kaganer Stochastic model for the
fluctuation-limited reaction-diffusion
kinetics in inhomogeneous media based on
the nonlinear Smoluchowski equations . . 651--669
Amit K. Verma and
Mandeep Singh Singular nonlinear three point BVPs
arising in thermal explosion in a
cylindrical reactor . . . . . . . . . . 670--684
Ibraheem Alolyan and
T. E. Simos A predictor-corrector explicit four-step
method with vanished phase-lag and its
first, second and third derivatives for
the numerical integration of the
Schrödinger equation . . . . . . . . . . 685--717
A. Donovan and
H. Rabitz Systematically altering the apparent
topology of constrained quantum control
landscapes . . . . . . . . . . . . . . . 718--736
Joseph M. Powers and
Samuel Paolucci and
Joshua D. Mengers and
Ashraf N. Al-Khateeb Slow attractive canonical invariant
manifolds for reactive systems . . . . . 737--766
Randhir Singh and
Abdul-Majid Wazwaz An efficient approach for solving
second-order nonlinear differential
equation with Neumann boundary
conditions . . . . . . . . . . . . . . . 767--790
J. Vigo-Aguiar and
Higinio Ramos Mathematical and computational tools in
chemistry: CMMSE-2014 . . . . . . . . . 791--793
J. M. García-Martínez and
E. M. Garzón and
J. M. Cecilia and
H. Pérez-Sánchez and
P. M. Ortigosa An efficient approach for solving the HP
protein folding problem based on UEGO 794--806
B. Campos and
A. Cordero and
J. R. Torregrosa and
P. Vindel Behaviour of fixed and critical points
of the $ \left (\alpha, c \right)
$-family of iterative methods . . . . . 807--827
Carmen Calvo-Jurado and
William J. Parnell Hashin--Shtrikman bounds on the
effective thermal conductivity of a
transversely isotropic two-phase
composite material . . . . . . . . . . . 828--843
Rajnesh Lal and
Zhenquan Li Sensitivity analysis of a mesh
refinement method using the numerical
solutions of $2$D lid-driven cavity flow 844--867
A. Kouibia and
M. Pasadas and
Z. Belhaj and
A. Hananel The variational spline method for
solving Troesch's problem . . . . . . . 868--879
José L. Hueso and
Eulalia Martínez and
Carles Teruel Determination of multiple roots of
nonlinear equations and applications . . 880--892
Alicia Cordero and
Licheng Feng and
Alberto Magreñán and
Juan R. Torregrosa A new fourth-order family for solving
nonlinear problems and its dynamics . . 893--910
B. Pekmen and
M. Tezer-Sezgin DRBEM solution of natural convective
heat transfer with a non-Darcy model in
a porous medium . . . . . . . . . . . . 911--924
L. Bayón and
J. A. Otero and
M. M. Ruiz and
P. M. Suárez and
C. Tasis Sensitivity analysis of a linear and
unbranched chemical process with $n$
steps . . . . . . . . . . . . . . . . . 925--940
M. Rosa and
M. S. Bruzón and
M. L. Gandarias A conservation law for a generalized
chemical Fisher equation . . . . . . . . 941--948
R. de la Rosa and
M. L. Gandarias and
M. S. Bruzón A study for the microwave heating of
some chemical reactions through Lie
symmetries and conservation laws . . . . 949--957
L. F. Morgado and
M. L. Morgado Numerical modelling transient current in
the time-of-flight experiment with
time-fractional advection-diffusion
equations . . . . . . . . . . . . . . . 958--973
G. Milani and
T. Hanel and
R. Donetti and
F. Milani A closed form solution for the
vulcanization prediction of NR cured
with sulphur and different accelerators 975--997
Francisco M. Fernández Perturbation theory by the moment method
and point-group symmetry . . . . . . . . 998--1009
Shinsaku Fujita Combinatorial approach to group
hierarchy for stereoskeletons of ligancy
$4$ . . . . . . . . . . . . . . . . . . 1010--1053
Jun-Sheng Duan and
Randolph Rach and
Abdul-Majid Wazwaz Steady-state concentrations of carbon
dioxide absorbed into phenyl glycidyl
ether solutions by the Adomian
decomposition method . . . . . . . . . . 1054--1067
Alexei M. Frolov and
David M. Wardlaw On the products of bipolar harmonics . . 1068--1079
Sonsoles Encinar and
J. L. González-Hernández and
M. Mar Canedo and
Diana Juanes A robust hybrid algorithm (neural
networks-AGDC) applied to non-isothermal
kinetics of consecutive chemical
reactions . . . . . . . . . . . . . . . 1080--1104
Chu Rainer Kwang-Hua Conductivities of ionic fluids in
bismuth oxysulfates . . . . . . . . . . 1105--1112
H. Fatoorehchi and
I. Gutman and
H. Abolghasemi A combined technique for computation of
energy-effect of cycles in conjugated
molecules . . . . . . . . . . . . . . . 1113--1125
Roman F. Nalewajski Resultant entropy/information,
phase/entropy continuity and bond
multiplicities in degenerate electronic
states . . . . . . . . . . . . . . . . . 1126--1161
B. Bira and
T. Raja Sekhar Exact solutions to magnetogasdynamic
equations in Lagrangian coordinates . . 1162--1171
Gábor Lente Kinetics of irreversible consecutive
processes with first order second steps:
analytical solutions . . . . . . . . . . 1172--1183
Boris Furtula and
Ivan Gutman A forgotten topological index . . . . . 1184--1190
Alicia Cordero and
Javier G. Maimó and
Juan R. Torregrosa and
María P. Vassileva Erratum to: Solving nonlinear problems
by Ostrowski--Chun type parametric
families . . . . . . . . . . . . . . . . 1191--1192
Andrew Fiordalis and
Jerry Meldon Concentration profile curvature for
diffusion processes with simultaneous
irreversible reaction . . . . . . . . . 1193--1194
A. Carmona and
A. M. Encinas and
M. Mitjana Kirchhoff index of periodic linear
chains . . . . . . . . . . . . . . . . . 1195--1206
Mário N. Berberan-Santos Probabilistic view of the luminescence
phasor plot and description of the
universal semicircle as the sum of two
spiraling curves . . . . . . . . . . . . 1207--1219
Jinxing Liu and
Tianxiu Lu and
Risong Li Topological entropy and $ {\cal P}
$-chaos of a coupled lattice system with
non-zero coupling constant related with
Belusov--Zhabotinskii reaction . . . . . 1220--1226
Mazvydas Mackevicius and
Feliksas Ivanauskas and
Aivaras Kareiva and
Vigirdas Mackevicius and
Andrius Stanulis Computer modeling of synthesis of
strontium stannates at high temperatures 1227--1238
Kenan Mu and
T. E. Simos A Runge--Kutta type implicit high
algebraic order two-step method with
vanished phase-lag and its first,
second, third and fourth derivatives for
the numerical solution of coupled
differential equations arising from the
Schrödinger equation . . . . . . . . . . 1239--1256
Árpád Baricz and
Tibor K. Pogány and
Saminathan Ponnusamy and
Imre Rudas Bounds for Jaeger integrals . . . . . . 1257--1273
I. Nagy and
M. L. Glasser Information-theoretic aspects of
friction in the quantum mechanics of an
interacting two-electron harmonic atom 1274--1279
Yue Chan Mathematical modeling and simulations on
massive hydrogen yield using
functionalized nanomaterials . . . . . . 1280--1293
Hang Ning and
T. E. Simos A low computational cost eight algebraic
order hybrid method with vanished
phase-lag and its first, second, third
and fourth derivatives for the
approximate solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 1295--1312
M. L. Strekalov Time-dependent concentrations of
reagents and products involved in the
dissociation-recombination process . . . 1313--1324
Babatunde J. Falaye and
Sameer M. Ikhdair and
Majid Hamzavi Spectroscopic study of some diatomic
molecules via the proper quantization
rule . . . . . . . . . . . . . . . . . . 1325--1350
Paolo Amore and
Francisco M. Fernández Small-energy series for one-dimensional
quantum-mechanical models with
non-symmetric potentials . . . . . . . . 1351--1362
G. Milani and
F. Milani Iterative robust numerical procedure for
the determination of kinetic constants
in Han's model for NR cured with sulphur 1363--1379
Martina Costa Reis Application of variational methods in
chemical thermodynamics: a study of the
stability of chemical systems . . . . . 1380--1392
Wenzhen Gan and
Canrong Tian and
Peng Zhu Hopf bifurcation in a fractional
diffusion food-limited models with
feedback control . . . . . . . . . . . . 1393--1411
Kinshuk Banerjee Dynamic hysteresis in the velocity and
dissipation of stochastic
Michaelis--Menten kinetics . . . . . . . 1412--1425
Alexei M. Frolov and
David M. Wardlaw Three-particle integrals with spherical
Bessel and Neumann functions and
photodetachment of the negatively
charged hydrogen ions . . . . . . . . . 1426--1444
Arjan van der Schaft and
Shodhan Rao and
Bayu Jayawardhana Complex and detailed balancing of
chemical reaction networks revisited . . 1445--1458
Xing-Jian Wang Temperature effect on vertical
detachment energy of bulk hydrated
electron by dielectric continuum theory 1459--1469
Yanping Yang and
Ke Wu and
Yonglei Fang Exponentially fitted TDRK pairs for the
Schrödinger equation . . . . . . . . . . 1470--1487
Vladimir R. Rosenfeld Equivalent genomic (proteomic) sequences
and semigroups . . . . . . . . . . . . . 1488--1494
Ibraheem Alolyan and
T. E. Simos A high algebraic order
predictor-corrector explicit method with
vanished phase-lag and its first,
second, third and fourth derivatives for
the numerical solution of the Schrödinger
equation and related problems . . . . . 1495--1522
Robert A. Van Gorder and
Kalie Makowski and
Kristina Mallory Self-similar solutions for the nonlinear
dispersion of a chemical pollutant into
a river flow . . . . . . . . . . . . . . 1523--1536
Hermina Alajbegovi\'c and
Muharem Avdispahi\'c Zeta and normal zeta functions for a
subclass of space groups . . . . . . . . 1537--1548
Roman F. Nalewajski Quantum information descriptors in
position and momentum spaces . . . . . . 1549--1575
Laszlo Tarko Computation of the molecular shapes'
similarity and diversity using USR
method and General Shape Index . . . . . 1576--1591
Ö. Oruç and
F. Bulut and
A. Esen A Haar wavelet-finite difference hybrid
method for the numerical solution of the
modified Burgers' equation . . . . . . . 1592--1607
K.-E. Thylwe Applications of the amplitude-phase
method to symmetric double-well
potentials . . . . . . . . . . . . . . . 1608--1616
Qiong-Xiang Kong and
Ji-Teng Jia A structure-preserving algorithm for
linear systems with circulant
pentadiagonal coefficient matrices . . . 1617--1633
Robert Penfold and
Peter J. Wilde Enumerating and indexing many-body
intramolecular interactions: a graph
theoretic approach . . . . . . . . . . . 1634--1648
Francisco M. Fernández About the crossing of the energy levels
of a parameter-dependent
quantum-mechanical Hamiltonian . . . . . 1649--1650
Ramon Carbó-Dorca Least squares estimation of unknown
molecular properties and quantum QSPR
fundamental equation . . . . . . . . . . 1651--1656
Attila Gábor and
Katalin M. Hangos and
Julio R. Banga and
Gábor Szederkényi Reaction network realizations of
rational biochemical systems and their
structural properties . . . . . . . . . 1657--1686
Mike Steel Self-sustaining autocatalytic networks
within open-ended reaction systems . . . 1687--1701
Jan Goedgebeur and
Brendan D. McKay Recursive generation of IPR fullerenes 1702--1724
C. Amovilli and
N. H. March Electrostatic potentials at the nucleus
for isoelectronic series of light atomic
ions using the QMC method in relation to
DFT . . . . . . . . . . . . . . . . . . 1725--1732
Kinshuk Banerjee and
Gautam Gangopadhyay Characterization of conical intersection
in a cis- trans isomerization through
nonclassicality and entanglement . . . . 1733--1749
Ramon Carbó-Dorca An isometric representation problem in
quantum multimolecular polyhedra and
similarity . . . . . . . . . . . . . . . 1750--1758
Gábor Lente Analytical solutions for the rate
equations of irreversible two-step
consecutive processes with second order
later steps . . . . . . . . . . . . . . 1759--1771
Senja Barthel and
Dorothy Buck Toroidal embeddings of abstractly planar
graphs are knotted or linked . . . . . . 1772--1790
Xian'an Jin and
Xiao-Sheng Cheng Topological chirality of a type of DNA
and protein polyhedral links . . . . . . 1791--1807
Ibraheem Alolyan and
T. E. Simos Efficient low computational cost hybrid
explicit four-step method with vanished
phase-lag and its first, second, third
and fourth derivatives for the numerical
integration of the Schrödinger equation 1808--1834
Ying Liu and
Yue Liu and
Michael G. B. Drew A mathematical approach to chemical
equilibrium theory for gaseous systems
IV: a mathematical clarification of Le
Chatelier's principle . . . . . . . . . 1835--1870
Vladimir R. Rosenfeld Some differential properties of Pólya's
cycle indicators . . . . . . . . . . . . 1871--1875
Ramon Carbó-Dorca An isometric representation problem in
quantum multimolecular polyhedra and
similarity: (2) synisometry . . . . . . 1876--1884
Genyuan Li and
Roberto Rey-de-Castro and
Xi Xing and
Herschel Rabitz Sparse and nonnegative sparse D-MORPH
regression . . . . . . . . . . . . . . . 1885--1914
Ibraheem Alolyan and
T. E. Simos A high algebraic order multistage
explicit four-step method with vanished
phase-lag and its first, second, third,
fourth and fifth derivatives for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 1915--1942
Akitomo Tachibana General relativistic symmetry of
electron spin vorticity . . . . . . . . 1943--1965
Roman F. Nalewajski On probability flow descriptors in
position and momentum spaces . . . . . . 1966--1985
Damian Mikulski and
Daniel Gasperowicz and
Jerzy Konarski The construction of the
Gilmore--Perelomov coherent states for
the Kratzer--Fues anharmonic oscillator
with the use of the algebraic approach 1986--1996
Steffen Arnrich and
Peter Bräuer and
Grit Kalies Solving the adsorption integral equation
with Langmuir-kernel and the influence
of temperature on the stability of the
solution . . . . . . . . . . . . . . . . 1997--2017
Damian Mikulski and
Jerzy Konarski and
Krzysztof Eder and
Marcin Molski and
Stanis\law Kabaci\'nski Exact solution of the Schrödinger
equation with a new expansion of
anharmonic potential with the use of the
supersymmetric quantum mechanics and
factorization method . . . . . . . . . . 2018--2027
Néstor Cubillán and
Yovani Marrero-Ponce and
Harold Ariza-Rico and
Stephen J. Barigye and
César R. García-Jacas and
José R. Valdes-Martini and
Ysaías J. Alvarado Novel global and local $3$D atom-based
linear descriptors of the Minkowski
distance matrix: theory,
diversity-variability analysis and QSPR
applications . . . . . . . . . . . . . . 2028--2064
Z. I. Ismailov and
B. O. Guler and
P. Ipek Solvability of first order functional
differential operators . . . . . . . . . 2065--2077
Gunnar Brinkmann and
Dieter Mourisse and
Leanne Rylands On the existence of nanojoins with given
parameters . . . . . . . . . . . . . . . 2078--2094
R. Rajaraman and
G. Hariharan An efficient wavelet based spectral
method to singular boundary value
problems . . . . . . . . . . . . . . . . 2095--2113
Risong Li and
Yu Zhao Remark on positive entropy of a coupled
lattice system related with
Belusov--Zhabotinskii reaction . . . . . 2115--2119
M. J. Bucknum and
E. A. Castro Structural chemistry and the
transcendental numbers $ \phi $, $e$,
and $ \pi $ . . . . . . . . . . . . . . 2120--2122
V. Skakauskas and
P. Katauskis Three mean-field models for bimolecular
reactions proceeding on planar supported
catalysts . . . . . . . . . . . . . . . 2123--2136
Vladimir V. Gubernov and
Sergei S. Minaev The effect of depletion of radicals on
freely propagating hydrocarbon flames 2137--2154
Burcu Tunga and
Metin Demiralp Weight optimization in HDMR with
perturbation expansion method . . . . . 2155--2171
Alexei M. Frolov On the interpolation formula for the
bound state energies of atomic systems 2172--2183
Mihaly Mezei Use of circular variance to quantify the
deviation of a macromolecule from the
spherical shape . . . . . . . . . . . . 2184--2190
Fei Hui and
T. E. Simos A new family of two stage symmetric
two-step methods with vanished phase-lag
and its derivatives for the numerical
integration of the Schrödinger equation 2191--2213
Carlee Joe-Wong and
Tak-San Ho and
Herschel Rabitz On choosing the form of the objective
functional for optimal control of
molecules . . . . . . . . . . . . . . . 1--9
Ottilia Fülöp and
Béla Barabás Impact of the Soai-autocatalysis on
natural sciences . . . . . . . . . . . . 10--17
Xiaoyan Jiang and
Heping Zhang The maximum forcing number of
cylindrical grid, toroidal $4$--$8$
lattice and Klein bottle $4$--$8$
lattice . . . . . . . . . . . . . . . . 18--32
Forrest H. Kaatz and
Adhemar Bultheel Dimensionality of hypercube clusters . . 33--43
Martina Costa Reis and
Maria de Fátima Brito Sousa and
Celso Aparecido Bertran and
Adalberto Bono Maurizio Sacchi Bassi Non-equilibrium thermodynamic model for
calcium carbonate supersaturated
solutions of high salinity . . . . . . . 44--60
Ramon Carbó-Dorca A study on the centroid vector of a
polyhedron . . . . . . . . . . . . . . . 61--71
Shigeru Arimoto Proof of the Asymptotic Linearity
Theorem Extension Conjecture (ALTEC) . . 72--84
Roland Tóbiás and
Gyula Tasi Simple algebraic solutions to the
kinetic problems of triangle, quadrangle
and pentangle reactions . . . . . . . . 85--99
Chu Rainer Kwang-Hua Formation of weakly bound molecular
complexes: ($^3$ He)$_2$ . . . . . . . . 100--108
Nikolay Kyurkchiev and
Svetoslav Markov On the Hausdorff distance between the
Heaviside step function and Verhulst
logistic function . . . . . . . . . . . 109--119
Hongxia Wu and
Xiaoqin P. Wu Bogdanov--Takens singularity for a
system of reaction--diffusion equations 120--136
Wolfgang Quapp Can we understand the branching of
reaction valleys for more than two
degrees of freedom? . . . . . . . . . . 137--148
Dzevad Belki\'c and
Karen Belki\'c How the fast Padé transform handles noise
for MRS data from the ovary: importance
for ovarian cancer diagnostics . . . . . 149--185
Dzevad Belki\'c and
Karen Belki\'c Mathematically-optimized magnetic
resonance spectroscopy in breast cancer
diagnostics: implications for
personalized cancer medicine . . . . . . 186--230
Mandeep Singh and
Amit K. Verma An effective computational technique for
a class of Lane--Emden equations . . . . 231--251
Abdul-Majid Wazwaz Gaussian solitary waves for the
logarithmic-BBM and the logarithmic-TRLW
equations . . . . . . . . . . . . . . . 252--268
M. Mahalakshmi and
G. Hariharan An efficient Chebyshev wavelet based
analytical algorithm to steady state
reaction-diffusion models arising in
mathematical chemistry . . . . . . . . . 269--285
Shinsaku Fujita Type-itemized enumeration of quadruplets
of RS-stereoisomers. I. Cycle indices
with chirality fittingness modulated by
type-IV quadruplets . . . . . . . . . . 286--309
Shinsaku Fujita Type-itemized enumeration of quadruplets
of RS-stereoisomers: II-cycle indices
with chirality fittingness modulated by
type-V quadruplets . . . . . . . . . . . 310--330
Hermina Alajbegovi\'c and
Muharem Avdispahi\'c Zeta functions and subgroup growth in $
\mathbf {P}2 / m $ . . . . . . . . . . . 331--343
Shi-Fa Cao and
Jun Yin and
Yin-Sheng Huang Theoretical investigation of the
substitution effects on carrier
transport properties of
tetrathia[22]annulene-[2,1,2,1]
derivatives . . . . . . . . . . . . . . 345--357
Hiroshi Koibuchi and
Andrey Shobukhov and
Hideo Sekino Surface tension and Laplace pressure in
triangulated surface models for
membranes without fixed boundary . . . . 358--374
J. Alvarez-Ramirez and
R. Femat and
M. Meraz and
C. Ibarra-Valdez Some remarks on the
Langmuir--Hinshelwood kinetics . . . . . 375--392
Mikhail L. Strekalov Classical trajectories as solutions of
the Schrödinger equation . . . . . . . . 393--402
Yingxiong Fu and
Jiangtao Peng and
Xuemei Dong Partial least squares with a regularized
weight . . . . . . . . . . . . . . . . . 403--415
Kecai Deng and
Xiaoling Zhang Enumeration of cyclic polyazulenoids . . 416--427
Saad Ihsan Butt and
Muhammad Numan and
Shahid Qaisar Labelings of type $ (1, 1, 1) $ for
Klein bottle fullerenes . . . . . . . . 428--441
Zhou Zhou and
T. E. Simos A new two stage symmetric two-step
method with vanished phase-lag and its
first, second, third and fourth
derivatives for the numerical solution
of the radial Schrödinger equation . . . 442--465
Ibraheem Alolyan and
T. E. Simos Family of symmetric linear six-step
methods with vanished phase-lag and its
derivatives and their application to the
radial Schrödinger equation and related
problems . . . . . . . . . . . . . . . . 466--502
M. J. Campión and
G. Arzamendi and
L. M. Gandía and
E. Induráin Entropy of chemical processes versus
numerical representability of orderings 503--526
Nilima Das and
Randhir Singh and
Abdul-Majid Wazwaz and
Jitendra Kumar An algorithm based on the variational
iteration technique for the Bratu-type
and the Lane--Emden problems . . . . . . 527--551
Francisco M. Fernández On the algebraic structure of central
molecular chirality . . . . . . . . . . 552--558
Vladimir R. Rosenfeld The fractal nature of folds and the
Walsh copolymers . . . . . . . . . . . . 559--571
Michal Lesiuk Calculation of STOs electron repulsion
integrals by ellipsoidal expansion and
large-order approximations . . . . . . . 572--591
Nikolay A. Tikhonov and
Mikhail G. Tokmachev Qualitative analysis of physical factors
that determine activity coefficients of
electrolytes. III. Mixtures of
electrolytes . . . . . . . . . . . . . . 592--601
Dzevad Belki\'c and
Karen Belki\'c Quantification by the fast Padé transform
of magnetic resonance spectroscopic data
encoded at 1.5 T: implications for brain
tumor diagnostics . . . . . . . . . . . 602--655
Ramon Carbó-Dorca About Erd\Hos discrepancy conjecture . . 657--660
Akitomo Tachibana Time-dependent renormalization of
alpha-oscillators for QED . . . . . . . 661--681
Daniel A. Morales On the evaluation of integrals with
Coulomb Sturmian radial functions . . . 682--689
Shouliu Wei and
Xiaoling Ke and
Fenggen Lin Perfect matchings in random polyomino
chain graphs . . . . . . . . . . . . . . 690--697
Natalia Sizochenko and
Victor Kuz'min and
Liudmila Ognichenko and
Jerzy Leszczynski Introduction of simplex-informational
descriptors for QSPR analysis of
fullerene derivatives . . . . . . . . . 698--706
Dzevad Belki\'c and
Karen Belki\'c The fast Padé transform for noisy
magnetic resonance spectroscopic data
from the prostate: potential
contribution to individualized prostate
cancer care . . . . . . . . . . . . . . 707--764
Vladimir R. Rosenfeld and
Andrey A. Dobrynin and
Josep M. Oliva and
Juanjo Rué Pentagonal chains and annuli as models
for designing nanostructures from cages 765--776
Qiumei Zhang and
Daqing Jiang Competitive exclusion in a stochastic
chemostat model with Holling type II
functional response . . . . . . . . . . 777--791
Nikolay Kyurkchiev and
Svetoslav Markov On the numerical solution of the general
kinetic ``$K$-angle'' reaction system 792--805
Péter Árendás and
Tibor Furtenbacher and
Attila G. Császár On spectra of spectra . . . . . . . . . 806--822
Jasintha Quadras and
Krishnan Balasubramanian and
K. Arputha Christy Analytical expressions for Wiener
indices of $n$-circumscribed
peri-condensed benzenoid graphs . . . . 823--843
Ramon Carbó-Dorca About an incoherent precision behavior
in LCAO MO theory when a simple diatomic
molecule collapses into an atom . . . . 845--848
Risong Li and
Yu Zhao and
Ru Jiang and
Hongqing Wang Some remarks on chaos of a coupled
lattice system related with the
Belusov--Zhabotinskii reaction . . . . . 849--853
Ying Yang and
Daqing Jiang Long-time behavior of a perturbed
enzymatic reaction model under negative
feedback process by white noise . . . . 854--865
M. Merkli and
G. P. Berman and
R. T. Sayre and
S. Gnanakaran and
M. Könenberg and
A. I. Nesterov and
H. Song Dynamics of a chlorophyll dimer in
collective and local thermal
environments . . . . . . . . . . . . . . 866--917
Randhir Singh and
Sukhjit Singh and
Abdul-Majid Wazwaz A modified homotopy perturbation method
for singular time dependent
Emden--Fowler equations with boundary
conditions . . . . . . . . . . . . . . . 918--931
Roman F. Nalewajski On entropy-continuity descriptors of
molecular equilibrium states . . . . . . 932--954
Zubeyir Cinkir Effective resistances and Kirchhoff
index of ladder graphs . . . . . . . . . 955--966
Sean McGinty and
Giuseppe Pontrelli On the role of specific drug binding in
modelling arterial eluting stents . . . 967--976
Nino Basi\'c and
Patrick W. Fowler and
Tomaz Pisanski Coronoids, patches and generalised
altans . . . . . . . . . . . . . . . . . 977--1009
Ibraheem Alolyan and
T. E. Simos An implicit symmetric linear six-step
methods with vanished phase-lag and its
first, second, third and fourth
derivatives for the numerical solution
of the radial Schrödinger equation and
related problems . . . . . . . . . . . . 1010--1040
Y. Chan Modelling and MD simulations on
ultra-filtration using graphene sheet 1041--1056
Helin Gong and
Xian'an Jin and
Fuji Zhang Tutte polynomials for benzenoid systems
with one branched hexagon . . . . . . . 1057--1071
S. G. Venkatesh and
S. Raja Balachandar and
S. K. Ayyaswamy and
K. Balasubramanian A new approach for solving a model for
HIV infection of $ \mathbf {CD4}^+ \,
\mathbf {T} $-cells arising in
mathematical chemistry using wavelets 1072--1082
María Belén Ruiz Evaluation of Hylleraas--CI atomic
integrals by integration over the
coordinates of one electron. IV. An
improved algorithm for three-electron
kinetic energy integrals . . . . . . . . 1083--1109
Risong Li and
Jianjun Wang and
Tianxiu Lu and
Ru Jiang Remark on topological entropy and $
{\mathscr {P}}$-chaos of a coupled
lattice system with non-zero coupling
constant related with
Belusov--Zhabotinskii reaction . . . . . 1110--1116
Erica Flapan and
Kenji Kozai Linking number and writhe in random
linear embeddings of graphs . . . . . . 1117--1133
Mikhail L. Strekalov Revival features in wave packet dynamics
of a particle confined in a Morse
potential: the binomial distribution . . 1134--1145
S. Loghambal and
A. J. Agvinos Catherine Mathematical analysis of the
heterogeneous photo-Fenton oxidation of
acetic acid on structured catalysts . . 1146--1158
Ibraheem Alolyan and
T. E. Simos A family of embedded explicit six-step
methods with vanished phase-lag and its
derivatives for the numerical
integration of the Schrödinger equation:
development and theoretical analysis . . 1159--1186
Minjian Liang and
T. E. Simos A new four stages symmetric two-step
method with vanished phase-lag and its
first derivative for the numerical
integration of the Schrödinger equation 1187--1211
Ramon Carbó-Dorca $N$-dimensional Boolean hypercubes and
the Goldbach Conjecture . . . . . . . . 1213--1220
Feliksas Ivanauskas and
Pranas Katauskis and
Valdas Laurinavicius Impact of convective transport and inert
membrane on action of the bio-catalytic
filter . . . . . . . . . . . . . . . . . 1221--1232
Lizeth Carrillo and
Jesica A. Escobar and
Julio B. Clempner and
Alexander S. Poznyak Optimization problems in chemical
reactions using continuous-time Markov
chains . . . . . . . . . . . . . . . . . 1233--1254
Pradip Roul and
Ujwal Warbhe New approach for solving a class of
singular boundary value problem arising
in various physical models . . . . . . . 1255--1285
Pradip Roul and
Ujwal Warbhe Erratum to: New approach for solving a
class of singular boundary value problem
arising in various physical models . . . 1286--1286
P. H. F. Nogueira and
A. S. de Castro and
D. R. M. Pimentel A large class of bound-state solutions
of the Schrödinger equation via Laplace
transform of the confluent
hypergeometric equation . . . . . . . . 1287--1295
Niko Tratnik and
Petra Zigert Pletersek Distributive lattice structure on the
set of perfect matchings of carbon
nanotubes . . . . . . . . . . . . . . . 1296--1305
V. Skakauskas and
P. Katauskis Numerical study of CO oxidation by
N$_2$O reaction over supported catalysts 1306--1320
Francisco M. Fernández and
Javier Garcia Unitary transformations of a family of
two-dimensional anharmonic oscillators 1321--1326
Dániel András Drexler and
János Tóth Global controllability of chemical
reactions . . . . . . . . . . . . . . . 1327--1350
L. Bayón and
J. A. Otero and
P. M. Suárez and
C. Tasis Solving linear unbranched pathways with
Michaelis--Menten kinetics using the
Lambert $W$-function . . . . . . . . . . 1351--1369
Eulalia Martínez and
Sukhjit Singh and
José L. Hueso and
Dharmendra K. Gupta Local convergence of a family of
iterative methods for Hammerstein
equations . . . . . . . . . . . . . . . 1370--1386
Iulia Martina Bulai and
Ezio Venturino Biodegradation of organic pollutants in
a water body . . . . . . . . . . . . . . 1387--1403
Ioannis K. Argyros and
Á. Alberto Magreñán and
Lara Orcos Local convergence and a chemical
application of derivative free root
finding methods with one parameter based
on interpolation . . . . . . . . . . . . 1404--1416
Xiaopeng Xi and
T. E. Simos A new high algebraic order four stages
symmetric two-step method with vanished
phase-lag and its first and second
derivatives for the numerical solution
of the Schrödinger equation and related
problems . . . . . . . . . . . . . . . . 1417--1439
Ramon Carbó-Dorca On the nature of the collective quantum
mechanical description of molecular
atoms and bonds . . . . . . . . . . . . 1440--1446
Anastasios N. Zachos The weighted Fermat--Torricelli--Menger
problem for a given sextuple of edge
lengths determining tetrahedra . . . . . 1447--1460
Dzevad Belki\'c and
Karen Belki\'c Improving the diagnostic yield of
magnetic resonance spectroscopy for
pediatric brain tumors through
mathematical optimization . . . . . . . 1461--1513
Chong H. Leong and
Ignacio Porras and
Frederick W. King Analysis of atomic integrals involving
explicit correlation factors for the
three-electron case. I. Connection to
the hypergeometric function $_3 {{\vec
{F}}}_2$ . . . . . . . . . . . . . . . . 1514--1552
Krishnan Balasubramanian Combinatorics of Petersen graph and its
compositions for all irreducible
representations for Jahn--Teller,
non-rigid molecules and clusters . . . . 1553--1574
Vesna Andova and
Martin Knor and
Riste Skrekovski Distances on nanotubical structures . . 1575--1584
Xun Zhu and
Yuriko Aoki Development of molecular fragment
interaction method for designing organic
ferromagnets . . . . . . . . . . . . . . 1585--1595
A. K. Misra Effects of aerosols in making artificial
rain: a modeling study . . . . . . . . . 1596--1611
Matthew D. Johnston A linear programming approach to
dynamical equivalence, linear conjugacy,
and the Deficiency One Theorem . . . . . 1612--1631
H. Y. Alfifi and
T. R. Marchant and
M. I. Nelson Non-smooth feedback control for
Belousov--Zhabotinskii
reaction-diffusion equations:
semi-analytical solutions . . . . . . . 1632--1657
Attila Gábor and
Katalin M. Hangos and
Gábor Szederkényi Linear conjugacy in biochemical reaction
networks with rational reaction rates 1658--1676
Ian J. Rhile Expressions for the integrated
probability density for the hydrogen $ 2
s $ and $ 2 p $ orbitals evaluated
within isosurfaces . . . . . . . . . . . 1677--1685
Susumu Onaka and
Kunio Hayashi Interpretation of elements of the
logarithm of a rotation matrix as
rotation components around coordinate
axes of a reference frame . . . . . . . 1686--1695
Ibraheem Alolyan and
T. E. Simos A new eight algebraic order embedded
explicit six-step method with vanished
phase-lag and its first, second, third
and fourth derivatives for the numerical
solution of the Schrödinger equation . . 1696--1727
Micheal Arockiaraj and
S. Ruth Julie Kavitha and
Krishnan Balasubramanian Vertex cut method for degree and
distance-based topological indices and
its applications to silicate networks 1728--1747
Helin Gong and
Xian'an Jin and
Fuji Zhang Erratum to: Tutte polynomials for
benzenoid systems with one branched
hexagon . . . . . . . . . . . . . . . . 1748--1749
Ramon Carbó-Dorca Time vectors and particle swarms defined
as polyhedra in spherically enfolded
spaces . . . . . . . . . . . . . . . . . 1751--1757
Vladimir R. Rosenfeld and
Thomas E. Nordahl Semigroup theory of symmetry . . . . . . 1758--1776
Roman F. Nalewajski Complex entropy and resultant
information measures . . . . . . . . . . 1777--1782
Pedro H. F. Nogueira and
Antonio S. de Castro From the generalized Morse potential to
a unified treatment of the
$D$-dimensional singular harmonic
oscillator and singular Coulomb
potentials . . . . . . . . . . . . . . . 1783--1791
C. Amovilli and
N. H. March Approaching the $s$-wave model ground
state energy of He-like atomic ions:
results from a model Hamiltonian . . . . 1792--1797
Ramon Carbó-Dorca A study on Goldbach conjecture . . . . . 1798--1809
W. A. Yahya and
K. J. Oyewumi and
K. D. Sen Quantum information entropies for the $
\ell $-state Pöschl--Teller-type
potential . . . . . . . . . . . . . . . 1810--1821
Cristiano C. Bastos and
Antonio C. Pavão and
Eduardo S. G. Leandro On the quantum mechanics of a particle
constrained to generalized cylinders
with application to Möbius strips . . . . 1822--1834
Ibraheem Alolyan and
T. E. Simos A family of two stages tenth algebraic
order symmetric six-step methods with
vanished phase-lag and its first
derivatives for the numerical solution
of the radial Schrödinger equation and
related problems . . . . . . . . . . . . 1835--1862
Roland Tóbiás and
László L. Stacho and
Gyula Tasi First-order chemical reaction networks
I: theoretical considerations . . . . . 1863--1878
György Póta Solutions defined on finite time
intervals in a model of a real kinetic
system . . . . . . . . . . . . . . . . . 1879--1883
Tomislav Plesa and
Tomás Vejchodský and
Radek Erban Chemical reaction systems with a
homoclinic bifurcation: an inverse
problem . . . . . . . . . . . . . . . . 1884--1915
Ganesh Prabhu and
Sudeepto Bhattacharya and
Michael P. Krein and
N. Sukumar Investigation of similarity and
diversity threshold networks generated
from diversity-oriented and focused
chemical libraries . . . . . . . . . . . 1916--1941
A. D. Kirwan, Jr. and
William Seitz Doppelgänger entropies . . . . . . . . . 1942--1951
Maria D. Masia and
Manuela Garcia-Moreno and
Francisco Garcia-Sevilla and
Julio Escribano and
Milagros Molina-Alarcon and
Maria L. Amo-Saus and
Carmen V. Ortiz-Ruiz and
Ramon Varon A novel transient phase kinetic analysis
of the fractional modification of
monocyclic enzyme cascades . . . . . . . 1952--1972
M. G. Marmorino and
Voleta Black Lower bounds to the ground-state
expectation value of non-negative
operators . . . . . . . . . . . . . . . 1973--1985
Victor Kuz'min and
Lyudmila Ognichenko and
Adlen Mouats and
Anatoliy Artemenko and
Ianina Burdina and
Valery Shapkin and
Natalia Sizochenko and
Jerzy Leszczynski Efficacy of topological informational
potentials for analysis of nonequivalent
atoms in molecular graphs: the case of
chiral fullerenes . . . . . . . . . . . 1986--1996
Wim Hordijk and
Mike Steel Autocatalytic sets in polymer networks
with variable catalysis distributions 1997--2021
Grzegorz Mazur and
Marcin Makowski and
Roman Lazarski Boys function evaluation on graphical
processing units . . . . . . . . . . . . 2022--2047
Hiroyuki Fujii and
Shinpei Okawa and
Yukio Yamada and
Yoko Hoshi and
Masao Watanabe Renormalization of the highly
forward-peaked phase function using the
double exponential formula for radiative
transfer . . . . . . . . . . . . . . . . 2048--2061
Xuezhuang Zhao and
Jianxia Cui and
Zucheng Li and
Xiufang Xu and
Zhenfeng Shang and
Yun Li and
Guichang Wang and
Ruifang Li Symmetries of deoxyribonucleic acid
(DNA) and related molecules . . . . . . 1--33
Forrest H. Kaatz and
Adhemar Bultheel and
Ottorino Ori Kinetic Monte Carlo approach to Schottky
defects in noble metal nanoclusters . . 34--49
A. Thilagam Transition-metal dichalcogenide
heterostructure solar cells: a numerical
study . . . . . . . . . . . . . . . . . 50--64
Alexei M. Frolov and
David M. Wardlaw Accurate computations of bound state
properties in three- and four-electron
atomic systems in the basis of
multi-dimensional gaussoids . . . . . . 65--78
Ramon Carbó-Dorca A theorem on the Gram matrix of a
polyhedron . . . . . . . . . . . . . . . 79--97
Katsuhisa Ohta Gauging away the electron-electron
interaction by the local phase of
complex wave functions in two-electron
systems . . . . . . . . . . . . . . . . 98--104
Ibraheem Alolyan and
T. E. Simos A new two stages tenth algebraic order
symmetric six-step method with vanished
phase-lag and its first and second
derivatives for the solution of the
radial Schrödinger equation and related
problems . . . . . . . . . . . . . . . . 105--131
Xiaoling Zhang and
Kecai Deng Enumeration of Möbius type cyclic
polyazulenoids . . . . . . . . . . . . . 132--141
Mikhail G. Tokmachev and
Nikolai B. Ferapontov and
Alexandr N. Gagarin Analysis of the swelling or shrinking
kinetics of crosslinked hydrophilic
polymers by mathematical modeling . . . 142--152
Jorge E. Macías-Díaz and
Iliana E. Medina-Ramírez and
Axel Chávez-Guzmán A compact exponential method for the
efficient numerical simulation of the
dewetting process of viscous thin films 153--174
Cosar Gözükirmizi and
Melike Ebru Kirkin and
Metin Demiralp Probabilistic evolution theory for the
solution of explicit autonomous ordinary
differential equations: squarified
telescope matrices . . . . . . . . . . . 175--194
Krishnan Balasubramanian Nested wreath groups and their
applications to phylogeny in biology and
Cayley trees in chemistry and physics 195--222
Yanwei Zhang and
Xiong You and
Yonglei Fang Exponentially fitted multi-derivative
linear methods for the resonant state of
the Schrödinger equation . . . . . . . . 223--237
Ruqiang Zhang and
Wenjuan Jiang and
Julius Osato Ehigie and
Yonglei Fang and
Xiong You Novel phase-fitted symmetric splitting
methods for chemical oscillators . . . . 238--258
Yanping Yang and
Xiong You and
Yonglei Fang Runge--Kutta--Nyström methods with
equation dependent coefficients and
reduced phase lag for oscillatory
problems . . . . . . . . . . . . . . . . 259--277
Genyuan Li and
Xi Xing and
William Welsh and
Herschel Rabitz High dimensional model representation
constructed by support vector
regression. I. Independent variables
with known probability distributions . . 278--303
Dzevad Belki\'c and
Karen Belki\'c Iterative averaging of spectra as a
powerful way of suppressing spurious
resonances in signal processing . . . . 304--348
Dzevad Belki\'c and
Karen Belki\'c In vivo magnetic resonance spectroscopy
for ovarian cancer diagnostics:
quantification by the fast Padé transform 349--405
Mikhail L. Strekalov The perfect revival time of localized
wave packet consisting of superposition
of bound states with an arbitrary energy
spectrum . . . . . . . . . . . . . . . . 407--412
Bernie D. Shizgal and
Nicholas Ho and
Xingwei Yang The computation of radial integrals with
nonclassical quadratures for quantum
chemistry and other applications . . . . 413--422
William A. Alexander Performance of a rigid rod statistical
mechanical treatment to predict
monolayer ordering: a study of chain
interactions and comparison with
molecular dynamics simulation . . . . . 423--435
Jan Turulski Dimension of the Gibbs function
topological manifold: 3. Configuration
entropy determined by the isotopic
composition of binary quasicrystals . . 436--454
Evrim Korkmaz Özay and
Metin Demiralp Weighted tridiagonal matrix enhanced
multivariance products representation
(WTMEMPR) for decomposition of multiway
arrays: applications on certain chemical
system data sets . . . . . . . . . . . . 455--476
Josef Paldus Externally and internally corrected
coupled cluster approaches: an overview 477--502
Ibraheem Alolyan and
T. E. Simos New two stages high order symmetric
six-step method with vanished phase-lag
and its first, second and third
derivatives for the numerical solution
of the Schrödinger equation . . . . . . . 503--531
Hirohiko Houjou Modelling intra- and intermolecular
vibrations under the harmonic oscillator
approximation: from symmetry-adapted to
coarse-grained coordinate approaches . . 532--551
G. Milani and
F. Milani Closed form numerical approach for a
kinetic interpretation of high-cis
polybutadiene rubber vulcanization with
sulphur . . . . . . . . . . . . . . . . 552--583
James Emil Avery and
John Scales Avery A chainlike relative coordinate system
for few-particle problems . . . . . . . 584--597
Marcin Molski Exact solutions and coherent states for
a generalized potential . . . . . . . . 598--606
S. Gluzman and
V. I. Yukalov Additive self-similar approximants . . . 607--622
Francisco M. Fernández and
Javier Garcia On two different kinds of resonances in
one-dimensional quantum-mechanical
models . . . . . . . . . . . . . . . . . 623--631
Xiaopeng Luo and
Xin Xu and
Herschel Rabitz On the fundamental conjecture of HDMR: a
Fourier analysis approach . . . . . . . 632--660
B. A. Mamedov and
E. Somuncu Analytical evaluation of zero-pressure
Joule--Thomson coefficient using second
virial coefficient and its application 661--672
R. C. Mittal and
Rajni Rohila A study of one dimensional nonlinear
diffusion equations by Bernstein
polynomial based differential quadrature
method . . . . . . . . . . . . . . . . . 673--695
Jianbin Zhao and
T. E. Simos A new fourteenth algebraic order finite
difference method for the approximate
solution of the Schrödinger equation . . 697--716
Zhiwei Wang and
T. E. Simos An economical eighth-order method for
the approximation of the solution of the
Schrödinger equation . . . . . . . . . . 717--733
Malik Mamode Computation of the Madelung constant for
hypercubic crystal structures in any
dimension . . . . . . . . . . . . . . . 734--751
Michel-Marie Deza and
Mathieu Dutour Sikiri\'c Lego-like spheres and tori . . . . . . . 752--798
Abdul-Majid Wazwaz The variational iteration method for
solving systems of third-order
Emden--Fowler type equations . . . . . . 799--817
Debojyoti Das Turing pattern formation in anisotropic
medium . . . . . . . . . . . . . . . . . 818--831
Gábor Lente Analytical solutions for the rate
equations of irreversible two-step
consecutive processes with mixed second
order later steps . . . . . . . . . . . 832--848
Shahid Imran and
Muhammad Hussain and
Muhammad Kamran Siddiqui and
Muhammad Numan Super face $d$-antimagic labeling for
disjoint union of toroidal fullerenes 849--863
Eun Ji Jang and
Young Kyu Lee and
Won Sang Chung A quantum particle in a moving finite
harmonic potential . . . . . . . . . . . 864--872
Yuan-Jia Fan and
Bih-Yaw Jin From the ``Brazuca'' ball to octahedral
fullerenes: their construction and
classification . . . . . . . . . . . . . 873--886
Sandip Saha and
Gautam Gangopadhyay Isochronicity and limit cycle
oscillation in chemical systems . . . . 887--910
S. Nadarajah and
J. Chu On moments of powers of the Hulthén
density . . . . . . . . . . . . . . . . 911--913
Ramon Carbó-Dorca Natural Vector Spaces (inward power and
Minkowski norm of a Natural Vector,
Natural Boolean Hypercubes) and a
Fermat's Last Theorem conjecture . . . . 914--940
Mikhail V. Basilevsky and
Ekaterina A. Bormotova Charge transfer kinetics in non-polar
media including a local molecular mode:
the temperature dependence in wide
ranges . . . . . . . . . . . . . . . . . 941--960
Maxim A. Medvedev and
T. E. Simos Two stages six-step method with
eliminated phase-lag and its first,
second, third and fourth derivatives for
the approximation of the Schrödinger
equation . . . . . . . . . . . . . . . . 961--986
Dmitriy B. Berg and
T. E. Simos High order computationally economical
six-step method with vanished phase-lag
and its derivatives for the numerical
solution of the Schrödinger equation . . 987--1013
Mircea V. Diudea and
Vladimir R. Rosenfeld The truncation of a cage graph . . . . . 1014--1020
Ernesto Estrada The ABC Matrix . . . . . . . . . . . . . 1021--1033
Chuang Xu Threshold dynamics of a stochastic
Keizer's model with stochastic incidence 1034--1045
J. P. Killingbeck and
A. Lakhlifi Accurate numerical JWKB calculations for
the quartic oscillator . . . . . . . . . 1046--1052
Dewen Cao and
Yaoxiong Wang and
Shouzhi Li and
Ling Yang and
Feng Shuang and
Fang Gao Optimal control of multiple two-photon
transitions . . . . . . . . . . . . . . 1053--1066
Dzevad Belki\'c and
Karen Belki\'c Synergism of spectra averaging and
extrapolation for quantification of in
vivo MRS time signals encoded from the
ovary . . . . . . . . . . . . . . . . . 1067--1109
Dzevad Belki\'c and
Karen Belki\'c Encoded in vivo time signals from the
ovary in magnetic resonance
spectroscopy: poles and zeros as the
cornerstone for stability of response
functions of systems to external
perturbations . . . . . . . . . . . . . 1110--1157
F. M. Gomes and
J. M. Martínez and
M. Raydan On the computation of large-scale
self-consistent-field iterations . . . . 1158--1172
Ningjiu Zhao and
Yufang Liu Quasi-classical trajectory insight into
stereodynamics for reaction He $+$
D$_2^+$ $ \rightarrow $ HeD$^+$ $+$ D
with the improved potential energy
surface . . . . . . . . . . . . . . . . 1173--1186
Z. Huang and
H. S. Sidhu and
I. N. Towers and
Z. Jovanoski and
V. V. Gubernov Properties of combustion waves in a
model with competitive exothermic
reactions . . . . . . . . . . . . . . . 1187--1201
Seyhmus Yardimci and
Esra Kir Arpat and
Çagla Can On the structure of discrete spectrum of
a non-selfadjoint system of differential
equations with integral boundary
condition . . . . . . . . . . . . . . . 1202--1212
Dmitriy B. Berg and
T. E. Simos Three stages symmetric six-step method
with eliminated phase-lag and its
derivatives for the solution of the
Schrödinger equation . . . . . . . . . . 1213--1235
M. V. Basilevsky and
A. I. Voronin The mass renormalization for the
translational Brownian motion . . . . . 1236--1252
Metin Demiralp and
Süha Tuna Zero interval limit perturbation
expansion for the spectral entities of
Hilbert--Schmidt operators combined with
most dominant spectral component
extraction: formulation and certain
technicalities . . . . . . . . . . . . . 1253--1277
Süha Tuna and
Metin Demiralp Zero interval limit perturbation
expansion for the spectral entities of
Hilbert--Schmidt operators combined with
most dominant spectral component
extraction: convergence and confirmative
implementations . . . . . . . . . . . . 1278--1300
Nan Lu and
Yuxiang Bu and
Guimei Luo Cu-wire-mediated dipyrimidine base pairs
as the building blocks for conductive
and magnetic Cu--DNA nanowires . . . . . 1301--1321
Yu-Hsin Chen and
Sheng D. Chao The kinetic energy partition method
applied to quantum eigenvalue problems
with many harmonic-oscillator potentials 1322--1341
F. C. Minuzzi and
C. Bublitz and
A. L. De Bortoli Development of a reduced mechanism for
ethanol using directed relation graph
and sensitivity analysis . . . . . . . . 1342--1359
Hiroshi Sakiyama and
Katsushi Waki Enumeration of conformers for octahedral
[MX(AB)$_5$] and [MX(ABC)$_5$] complexes
on the basis of computational group
theory . . . . . . . . . . . . . . . . . 1360--1366
Jesús Vigo-Aguiar and
Higinio Ramos Recent mathematical--computational
techniques and models in chemistry . . . 1367--1369
Florent Calvo and
Ersin Yurtsever Coating of C$_{60}$ by para-H$_2$ and
ortho-D$_2$: revisiting the solvation
shell . . . . . . . . . . . . . . . . . 1370--1375
Juan C. Hernández and
José M. Rodríguez and
José M. Sigarreta On the geometric--arithmetic index by
decompositions . . . . . . . . . . . . . 1376--1391
I. K. Argyros and
J. A. Ezquerro and
M. A. Hernández-Verón and
Á. A. Magreñán Convergence of Newton's method under
Vertgeim conditions: new extensions
using restricted convergence domains . . 1392--1406
P. Senel and
M. Tezer-Sezgin DRBEM solution of biomagnetic fluid flow
and heat transfer in cavities . . . . . 1407--1426
I. K. Argyros and
Á. A. Magreñán and
L. Orcos and
J. A. Sicilia Local convergence of a relaxed two-step
Newton like method with applications . . 1427--1442
Alicia Cordero and
Juan R. Torregrosa and
María P. Vassileva A family of parametric schemes of
arbitrary even order for solving
nonlinear models . . . . . . . . . . . . 1443--1460
Alicia Cordero and
Javier G. Maimó and
Juan R. Torregrosa and
María P. Vassileva Multidimensional stability analysis of a
family of biparametric iterative methods 1461--1480
Iulia Martina Bulai and
Ezio Venturino Two mathematical models for dissolved
oxygen in a lake . . . . . . . . . . . . 1481--1504
Á. Alberto Magreñán and
Ioannis K. Argyros and
Juan Antonio Sicilia New improved convergence analysis for
Newton-like methods with applications 1505--1520
Dmitriy B. Berg and
T. E. Simos An efficient six-step method for the
solution of the Schrödinger equation . . 1521--1547
Joseph Dillon On the origins of intersecting potential
energy surfaces . . . . . . . . . . . . 1548--1588
Guillermo Restrepo and
Peter Willett The \booktitleJournal of Mathematical
Chemistry: a bibliometric profile . . . 1589--1596
Min Ke and
Shan Wu and
Chuanhou Gao Realizations of quasi-polynomial systems
and application for stability analysis 1597--1621
Niko Tratnik The Graovac--Pisanski index of zig-zag
tubulenes and the generalized cut method 1622--1637
Karl-Erik Thylwe and
Patrick McCabe Near/far-side angular decompositions of
Legendre polynomials using the
amplitude--phase method . . . . . . . . 1638--1648
Jing Ma and
T. E. Simos An efficient and computational effective
method for second order problems . . . . 1649--1668
Nino Basi\'c and
Gunnar Brinkmann and
Patrick W. Fowler and
Tomaz Pisanski and
Nico Van Cleemput Sizes of pentagonal clusters in
fullerenes . . . . . . . . . . . . . . . 1669--1682
G. V. Belov and
N. M. Aristova and
I. V. Morozov and
M. A. Sineva On approximation of the heat capacity of
substances in the gaseous state . . . . 1683--1697
Dzevad Belki\'c and
Karen Belki\'c Visualizing hidden components of
envelopes non-parametrically in magnetic
resonance spectroscopy: Phosphocholine,
a breast cancer biomarker . . . . . . . 1698--1723
Xiaoxuan Wu and
Tasso J. Kaper Analysis of the approximate slow
invariant manifold method for reactive
flow equations . . . . . . . . . . . . . 1725--1754
Lan Yang and
T. E. Simos An efficient and economical high order
method for the numerical approximation
of the Schrödinger equation . . . . . . . 1755--1778
Liana Fanurovna Nurislamova and
Irek Marsovich Gubaydullin Mechanism reduction of chemical reaction
based on sensitivity analysis:
development and testing of some new
procedure . . . . . . . . . . . . . . . 1779--1792
Les\law K. Bieniasz A specialised cyclic reduction algorithm
for linear algebraic equation systems
with quasi-tridiagonal matrices . . . . 1793--1807
A. Konguetsof A generator of families of two-step
numerical methods with free parameters
and minimal phase-lag . . . . . . . . . 1808--1832
Saranah Selmi and
Dan J. Mitchell and
Valipuram S. Manoranjan and
Nikolaos K. Voulgarakis A hybrid fluctuating hydrodynamics and
kinetic Monte Carlo method for modeling
chemically-powered nanoscale motion . . 1833--1848
E. Sahin and
T. Ozdogan and
M. Orbay On the effectiveness of exponential type
orbitals with hyperbolic cosine
functions in atomic calculations . . . . 1849--1856
Roxana-Diana Pasca and
Atena Moldovan and
Ossi Horovitz and
Alexandru Lupan Thermodynamic investigation of
tautomerism in triazine oximes . . . . . 1857--1868
Ramon Carbó-Dorca and
Camelia Muñoz-Caro and
Alfonso Niño and
Sebastián Reyes Refinement of a generalized Fermat's
last theorem conjecture in natural
vector spaces . . . . . . . . . . . . . 1869--1877
Chuanqi Xiao and
Haiyan Chen and
Lu Liu Perfect matchings in random pentagonal
chains . . . . . . . . . . . . . . . . . 1878--1886
Senja Barthel and
Dorothy Buck Erratum to: Toroidal embeddings of
abstractly planar graphs are knotted or
linked . . . . . . . . . . . . . . . . . 1887--1887
Andrés Cedillo Comment on ``Localization-delocalization
phenomena in a cyclic box'' by H. H.
Corzo, H. G. Laguna, and R. P. Sagar . . 1889--1892
Miros\law Kwiatkowski Analysis of the microporous structure of
the low-cost activated carbon fibres
obtained from flax and jute cloth . . . 1893--1902
Aihua Tang and
Guangzhong Hu and
Ming Liu Mechanical degradation of electrode
materials within single particle model
in Li-ion batteries for electric
vehicles . . . . . . . . . . . . . . . . 1903--1915
Rijaul Haque Mirdha and
Pinaki Chaudhury Constructing a bunch of paths for
conformational changes in size specific
noble gas cluster: a study using a
stochastic procedure . . . . . . . . . . 1916--1933
Ivan Gutman and
Slavko Radenkovi\'c and
Sladana \Dbarordevi\'c and
Igor Z. Milovanovi\'c and
Emina I. Milovanovi\'c Extending the McClelland formula for
total $ \pi $-electron energy . . . . . 1934--1940
Vladimir R. Rosenfeld The toroidal unit cell of a quasicrystal 1941--1950
Satrya Fajri Pratama and
Azah Kamilah Muda and
Yun-Huoy Choo and
Jan Flusser and
Ajith Abraham ATS drugs molecular structure
representation using refined $3$D
geometric moment invariants . . . . . . 1951--1963
José Zúñiga and
Adolfo Bastida and
Alberto Requena Quantum solution of coupled harmonic
oscillator systems beyond normal
coordinates . . . . . . . . . . . . . . 1964--1984
Caio César Ferreira Florindo and
Christina Papenfuss and
Adalberto Bono Maurizio Sacchi Bassi Mesoscopic continuum thermodynamics for
mixtures of particles with orientation 1985--2003
Dzevad Belki\'c and
Karen Belki\'c Robust identification of the cancer
biomarker phosphocholine through
partitioned envelopes in noisy magnetic
resonance spectroscopic data by the
non-parametric fast Padé transform . . . 2004--2047
Maxim A. Medvedev and
T. E. Simos A multistep method with optimal
properties for second order differential
equations . . . . . . . . . . . . . . . 1--29
Fatma Mohamed and
Casian Pantea and
Adrian Tudorascu Chemical reaction-diffusion networks:
convergence of the method of lines . . . 30--68
Sandi Klavzar and
M. J. Nadjafi-Arani Partition distance in graphs . . . . . . 69--80
Vladislav N. Kovalnogov and
Ruslan V. Fedorov and
Viktor M. Golovanov and
Boris M. Kostishko and
T. E. Simos A four stages numerical pair with
optimal phase and stability properties 81--102
Russell Thackston and
Ryan C. Fortenberry An efficient algorithm for the
determination of force constants and
displacements in numerical definitions
of a large, general order Taylor series
expansion . . . . . . . . . . . . . . . 103--119
Marco Campo and
José R. Fernández and
María del Carmen Muñiz and
Cristina Núñez Numerical analysis of a dynamic problem
involving bulk-surface surfactants . . . 120--139
Ivan Kryven Analytic results on the polymerisation
random graph model . . . . . . . . . . . 140--157
Yue Chan and
Bisheng Wu and
Yong Ren and
Liang Xia Analytical solution for Newtonian flow
inside carbon nanotube taking into
consideration van der Waals forces . . . 158--169
Ke Yan and
T. E. Simos A finite difference pair with improved
phase and stability properties . . . . . 170--192
Gil Alon and
Inbal Tuvi-Arad Improved algorithms for symmetry
analysis: structure preserving
permutations . . . . . . . . . . . . . . 193--212
Karl Wirth Determining the metric and the symmetry
group of finite point sets in space with
an application to cyclohexane . . . . . 213--231
Randheer Singh and
J. Jena On evolution of non-linear waves in
polytropic reacting gases . . . . . . . 232--246
Ji-Teng Jia Numerical algorithms for the determinant
evaluation of general Hessenberg
matrices . . . . . . . . . . . . . . . . 247--256
Yuanlu Li and
Min Jiang Spatial-fractional order diffusion
filtering . . . . . . . . . . . . . . . 257--267
Dzevad Belki\'c and
Karen Belki\'c Exact quantification by the
nonparametric fast Padé transform using
only shape estimation of high-order
derivatives of envelopes . . . . . . . . 268--314
E. Sahin and
T. Ozdogan and
M. Orbay Correction to: On the effectiveness of
exponential type orbitals with
hyperbolic cosine functions in atomic
calculations . . . . . . . . . . . . . . 315--315
André Liemert and
Alwin Kienle Fractional radiative transport in the
diffusion approximation . . . . . . . . 317--335
Mark Jayson Cortez and
Allen Nazareno and
Eduardo Mendoza A computational approach to linear
conjugacy in a class of power law
kinetic systems . . . . . . . . . . . . 336--357
Dylan Antonio S. J. Talabis and
Carlene Perpetua P. Arceo and
Eduardo R. Mendoza Positive equilibria of a class of
power-law kinetics . . . . . . . . . . . 358--394
Carlene Perpetua P. Arceo and
Editha C. Jose and
Angelyn R. Lao and
Eduardo R. Mendoza Reactant subspaces and kinetics of
chemical reaction networks . . . . . . . 395--422
Jie Fang and
Chenglian Liu and
T. E. Simos A hybrid finite difference pair with
maximum phase and stability properties 423--448
Junfeng Yao and
T. E. Simos New finite difference pair with
optimized phase and stability properties 449--476
Tyler Cassidy and
Philippe Gaudreau and
Hassan Safouhi On the Computation of Eigenvalues of the
Anharmonic Coulombic Potential . . . . . 477--492
Vladimir I. Pupyshev and
H. E. Montgomery, Jr. Monotonicity in confined system problems 493--507
R. Murugan Theory on the rate equation of
Michaelis--Menten type single-substrate
enzyme catalyzed reactions . . . . . . . 508--556
Francisco M. Fernández On the symmetry of four particles in a
one-dimensional box with harmonic
interaction . . . . . . . . . . . . . . 557--567
Xiu-Mei Zhang and
Yu-Qin Sun and
Hua Wang and
Xiao-Dong Zhang On the ABC index of connected graphs
with given degree sequences . . . . . . 568--582
Gani Stamov and
Ivanka Stamova On almost periodic processes in
impulsive fractional-order competitive
systems . . . . . . . . . . . . . . . . 583--596
Erika R. Bérczi-Kovács and
Attila Bernáth The complexity of the Clar number
problem and an exact algorithm . . . . . 597--605
Michitaka Furuya and
Masanori Takatou and
Shoichi Tsuchiya Distance-restricted matching
extendability of fullerene graphs . . . 606--617
E. Camby and
G. Caporossi and
M. H. M. Paiva and
M. E. V. Segatto Expected distance based on random walks 618--629
Alexei M. Frolov and
David M. Wardlaw Bremsstrahlung from few-electron ions 630--649
Michael J. Bucknum and
Eduardo A. Castro Sommerfeld's fine structure constant
approximated as a series representation
in $e$ and $ \pi $ . . . . . . . . . . . 651--655
Dmitriy B. Berg and
T. E. Simos A new multistep finite difference pair
for the Schrödinger equation and related
problems . . . . . . . . . . . . . . . . 656--686
L. E. Ayala-Hernández and
Armando Gallegos and
J. E. Macías-Díaz and
M. L. Miranda-Beltrán and
H. Vargas-Rodríguez A mathematical model for the
pre-diagnostic of glioma growth based on
blood glucose levels . . . . . . . . . . 687--699
N. A. Tikhonov Mathematical modeling of solution
deionization by sorption on aerogel
electrodes . . . . . . . . . . . . . . . 700--712
Xin Huang and
Yi-Ping Luo and
Qing-Song Xu and
Yi-Zeng Liang Incorporating variable importance into
kernel PLS for modeling the
structure-activity relationship . . . . 713--727
Mikhail V. Basilevsky and
Sergey V. Titov The charge-carrier mobility in
disordered organic materials: the
long-range one-dimensional diffusion
with the memory effect . . . . . . . . . 728--746
Zeynep Gündogar and
Metin Demiralp Block tridiagonal matrix enhanced
multivariance products representation
(BTMEMPR) . . . . . . . . . . . . . . . 747--769
Jinbin Zheng and
Chenglian Liu and
T. E. Simos A new two-step finite difference pair
with optimal properties . . . . . . . . 770--798
Yanping Yang and
Yonglei Fang and
Xiong You Modified two-derivative Runge--Kutta
methods for the Schrödinger equation . . 799--812
Katsuhisa Ohta Constraints in the variational principle
for stationary states . . . . . . . . . 813--824
Richard Olu Awonusika Special function representations of the
Poisson kernel on hyperbolic spaces . . 825--849
Jan Turulski Binary self-similar chemical structures 850--863
É. Valkó and
T. Varga and
A. S. Tomlin and
Á. Busai and
T. Turányi Investigation of the effect of
correlated uncertain rate parameters via
the calculation of global and local
sensitivity indices . . . . . . . . . . 864--889
Mikhail L. Strekalov Quantum tunneling in an exactly solvable
double-barrier potential: barrier
transmission near the zero energy . . . 890--903
Qamar Din Bifurcation analysis and chaos control
in discrete-time glycolysis models . . . 904--931
Dzevad Belki\'c and
Karen Belki\'c Explicit extraction of absorption peak
positions, widths and heights using
higher order derivatives of total shape
spectra by nonparametric processing of
time signals as complex damped
multi-exponentials . . . . . . . . . . . 932--977
Ramon Carbó-Dorca Thermal scaling of electronic energy
expressions . . . . . . . . . . . . . . 979--981
Xin Shi and
T. E. Simos New five-stages finite difference pair
with optimized phase properties . . . . 982--1010
Felipe A. Díaz-Alvarado and
Jenny Miranda-Pérez and
Ignacio E. Grossmann Search for reaction pathways with
P-graphs and reaction blocks:
methanation of carbon dioxide with
hydrogen . . . . . . . . . . . . . . . . 1011--1102
Niko Tratnik and
Petra Zigert Pletersek The Graovac--Pisanski index of armchair
tubulenes . . . . . . . . . . . . . . . 1103--1116
Shiwei Liu and
Juan Zheng and
Yonglei Fang and
Xiong You An adapted explicit hybrid four-step
method for the numerical solution of
perturbed oscillators . . . . . . . . . 1117--1129
Julius Osato Ehigie and
Dongxu Diao and
Ruqiang Zhang and
Yonglei Fang and
Xilin Hou and
Xiong You Exponentially fitted symmetric and
symplectic DIRK methods for oscillatory
Hamiltonian systems . . . . . . . . . . 1130--1152
Sebastian Kram and
Maximilian Schäfer and
Rudolf Rabenstein Approximation of enzyme kinetics for
high enzyme concentration by a first
order perturbation approach . . . . . . 1153--1183
Jan C. Myland and
Keith B. Oldham Jacobian elliptic functions describe the
properties of the diffuse charge region
in narrow electrochemical cells . . . . 1184--1205
Maxim A. Medvedev and
T. E. Simos A new six-step algorithm with improved
properties for the numerical solution of
second order initial and/or boundary
value problems . . . . . . . . . . . . . 1206--1233
Xiaoyu Jiang and
Kicheon Hong Explicit form of determinants and
inverse matrices of Tribonacci
$r$-circulant type matrices . . . . . . 1234--1249
Yanwei Zhang and
Yonglei Fang and
Xiong You and
Guangde Liu Trigonometrically-fitted
multi-derivative linear methods for the
resonant state of the Schrödinger
equation . . . . . . . . . . . . . . . . 1250--1261
Qingyuan Xia and
Hui Liu A theoretical method for obtaining Padé
type approximation to temperature
integrals via the Stieltjes integral . . 1262--1279
Maxim A. Medvedev and
T. E. Simos A new three-stages six-step finite
difference pair with optimal phase
properties for second order initial
and/or boundary value problems with
periodical and/or oscillating solutions 1280--1312
Chenglian Liu and
T. E. Simos A five-stages symmetric method with
improved phase properties . . . . . . . 1313--1338
Wolfgang Quapp A minimal $2$D model of the free energy
surface for a unidirectional natural
molecular motor . . . . . . . . . . . . 1339--1347
Ramon Carbó-Dorca Boolean Hypercubes as time
representation holders . . . . . . . . . 1349--1352
Ramon Carbó-Dorca DNA, unnatural base pairs and hypercubes 1353--1356
Ramon Carbó-Dorca Atomic thermal voltage population
distributions . . . . . . . . . . . . . 1357--1359
Michael J. Bucknum and
Eduardo A. Castro Approximation of the electron-proton
mass ratio as a series in powers of $
\pi $ . . . . . . . . . . . . . . . . . 1360--1364
Margherita Maria Ferrari and
Anna Cook and
Alana Houlihan and
Rebecca Rouleau and
Nadrian C. Seeman and
Greta Pangborn and
Joanna Ellis-Monaghan Design formalism for DNA self-assembly
of polyhedral skeletons using rigid
tiles . . . . . . . . . . . . . . . . . 1365--1392
Johanna Langner and
Henryk A. Witek Algorithm for generating generalized
resonance structures of single zigzag
chains based on interface theory . . . . 1393--1406
Don Mackay and
Jan C. Myland and
Keith B. Oldham and
J. Mark Parnis Pitfalls in the application of
statistics to chemical data: the
determination of the partition ratio $
K_{\rm ow} $ as a case in point . . . . 1407--1427
Thomas Perez and
Patrick Cassam-Chena\"\i Generalization of the concepts of
seniority number and ionicity . . . . . 1428--1436
Gunnar Brinkmann Computing the maximal canonical form for
trees in polynomial time . . . . . . . . 1437--1444
Ion Mitxelena and
Mario Piris Analytic second-order energy derivatives
in natural orbital functional theory . . 1445--1455
Ch. Tsitouras and
I. Th. Famelis A new eighth order exponentially fitted
explicit Numerov-type method for solving
oscillatory problems . . . . . . . . . . 1456--1466
Pradumn Kumar Pandey and
Bibhas Adhikari and
Jayanta Chakraborty Interpreting nucleation as a network
formation process . . . . . . . . . . . 1467--1480
Yingying Gao and
Enqiang Zhu and
Zehui Shao and
Ivan Gutman and
Antoaneta Klobu\vcar Total domination and open packing in
some chemical graphs . . . . . . . . . . 1481--1492
Micheal Arockiaraj and
S. Ruth Julie Kavitha and
Krishnan Balasubramanian and
Ivan Gutman Hyper-Wiener and Wiener polarity indices
of silicate and oxide frameworks . . . . 1493--1510
Francisco M. Fernández Comment on: ''The kinetic energy
partition method applied to quantum
eigenvalue problems with many
harmonic-oscillator potentials'' by
Y.-H. Chen and S. D. Chao . . . . . . . 1511--1514
Giorgio Celebre An analytical altitude- and
wavelength-dependent expression of the $
j_3 $ rate coefficient governing the
photolysis of the atmospheric ozone . . 1515--1519
G. Milani and
F. Milani Rubber blends: kinetic numerical model
by rheometer experimental
characterization . . . . . . . . . . . . 1520--1542
Aisha M. Alqahtani Numerical simulation to study the
pattern formation of reaction-diffusion
Brusselator model arising in triple
collision and enzymatic . . . . . . . . 1543--1566
Junfeng Yao and
T. E. Simos New five-stages two-step method with
improved characteristics . . . . . . . . 1567--1594
Josef Paldus and
Josep Planelles Valence bond approach and Verma bases 1595--1630
Bhaveshkumar C. Dharmani Multivariate generalized Gram--Charlier
series in vector notations . . . . . . . 1631--1655
Abdelmalek Boumali The statistical properties of
$q$-deformed Morse potential for some
diatomic molecules via Euler--MacLaurin
method in one dimension . . . . . . . . 1656--1666
Amit Kumar Verma and
Sheerin Kayenat On the convergence of Mickens' type
nonstandard finite difference schemes on
Lane--Emden type equations . . . . . . . 1667--1706
Li Wang and
Bernhard Maschke and
Arjan van der Schaft Port-Hamiltonian modeling of
non-isothermal chemical reaction
networks . . . . . . . . . . . . . . . . 1707--1727
Jordan Katz and
Diana Hubbard A topological characterization of the
products arising from site-specific
recombination on $ T(2, n) \# C(2, r) $
DNA substrates . . . . . . . . . . . . . 1728--1743
Xiuyun Zhai and
Mingtong Chen and
Wencong Lu and
Dongping Chang Predicting specific surface areas of
layered double hydroxides based on
support vector regression integrated
with a residual bootstrapping method . . 1744--1758
Martin Frank and
Christian Lax and
Sebastian Walcher and
Olaf Wittich Quasi-steady state reduction for the
Michaelis--Menten reaction-diffusion
system . . . . . . . . . . . . . . . . . 1759--1781
Jesús Ágreda and
Carolina Mejía and
J. Andrés Montoya On the linear algebra of biological
homochirality . . . . . . . . . . . . . 1782--1810
Jesús Vigo Aguiar Foreword for the Special issue on CMMSE
2017 . . . . . . . . . . . . . . . . . . 1811--1812
L. Bayón and
P. Fortuny Ayuso and
J. M. Grau and
M. M. Ruiz and
P. M. Suárez CMMSE-17: general analytical laws for
metabolic pathways . . . . . . . . . . . 1813--1825
Cosar Gözükirmizi and
Metin Demiralp Probabilistic evolution theory for
explicit autonomous ordinary
differential equations: recursion of
squarified telescope matrices and
optimal space extension . . . . . . . . 1826--1848
José M. Rodríguez and
José L. Sánchez and
José M. Sigarreta CMMSE --- on the first general Zagreb
index . . . . . . . . . . . . . . . . . 1849--1864
Alvaro Martínez-Pérez and
José M. Rodríguez and
José M. Sigarreta CMMSE: A new approximation to the
geometric--arithmetic index . . . . . . 1865--1883
Fiza Zafar and
Alicia Cordero and
R. Quratulain and
Juan R. Torregrosa Optimal iterative methods for finding
multiple roots of nonlinear equations
using free parameters . . . . . . . . . 1884--1901
Alicia Cordero and
Lucía Guasp and
Juan R. Torregrosa CMMSE2017: On two classes of fourth- and
seventh-order vectorial methods with
stable behavior . . . . . . . . . . . . 1902--1923
Yonglei Fang and
Yanwei Zhang and
Ping Wang Two-derivative Runge--Kutta methods with
increased phase-lag and dissipation
order for the Schrödinger equation . . . 1924--1934
Á. Alberto Magreñán and
Ioannis K. Argyros and
Lara Orcos and
Juan Antonio Sicilia Secant-like methods for solving
nonlinear models with applications to
chemistry . . . . . . . . . . . . . . . 1935--1957
Ioannis K. Argyros and
Elena Giménez and
Á. A. Magreñán and
Í. Sarría and
Juan Antonio Sicilia Improved semilocal convergence analysis
in Banach space with applications to
chemistry . . . . . . . . . . . . . . . 1958--1975
Jorge E. Macías-Díaz and
Héctor Vargas-Rodríguez Traveling-wave solutions of a
generalized damped wave equation with
time-dependent coefficients through the
trial equation method . . . . . . . . . 1976--1984
Jorge E. Macías-Díaz and
Armando Gallegos A structure-preserving computational
method in the simulation of the dynamics
of cancer growth with radiotherapy . . . 1985--2000
Metin Demiralp Promenading in the enchanted realm of
Kronecker powers: single monomial
probabilistic evolution theory (PREVTH)
in evolver dynamics . . . . . . . . . . 2001--2023
Berfin Kalay and
Metin Demiralp Somehow emancipating Probabilistic
Evolution Theory (PREVTH) from
singularities via getting single
monomial PREVTH . . . . . . . . . . . . 2024--2043
Semra Bayat Özdemir and
Metin Demiralp Using enchanted features of Constancy
Adding Space Extension (CASE) to reduce
the dimension of evolver dynamics:
Single Monomial Probabilistic Evolution
Theory . . . . . . . . . . . . . . . . . 2044--2068
Ramandeep Behl and
Ali Saleh Alshomrani and
S. S. Motsa An optimal scheme for multiple roots of
nonlinear equations with eighth-order
convergence . . . . . . . . . . . . . . 2069--2084
Gonzalo Cerruela García and
Nicolás García-Pedrajas and
Irene Luque Ruiz and
Miguel Ángel Gómez-Nieto An ensemble approach for in silico
prediction of Ames mutagenicity . . . . 2085--2098
P. Maroju and
Á. A. Magreñán and
S. S. Motsa and
Í. Sarría Second derivative free sixth order
continuation method for solving
nonlinear equations with applications 2099--2116
Á. A. Magreñán and
I. K. Argyros and
J. J. Rainer and
J. A. Sicilia Ball convergence of a sixth-order
Newton-like method based on means under
weak conditions . . . . . . . . . . . . 2117--2131
Dzevad Belki\'c The Euler $T$ and Lambert $W$ functions
in mechanistic radiobiological models
with chemical kinetics for repair of
irradiated cells . . . . . . . . . . . . 2133--2193
Krishnan Balasubramanian Relativity and the Jahn--Teller, Berry
pseudorotations of TBP clusters: group
theory, spin-orbit and combinatorial
nuclear spin statistics of TBP
Desargues--Levi isomerization graph . . 2194--2225
Shinsaku Fujita Hierarchical enumeration of Kekulé's
benzenes, Ladenburg's benzenes, Dewar's
benzenes, and benzvalenes by using
combined-permutation representations . . 2226--2266
Ibraheem Alolyan and
T. E. Simos New three-stages symmetric six-step
finite difference method with vanished
phase-lag and its derivatives up to
sixth derivative for second order
initial and/or boundary value problems
with periodical and/or oscillating
solutions . . . . . . . . . . . . . . . 2267--2301
V. N. Kovalnogov and
R. V. Fedorov and
A. A. Bondarenko and
T. E. Simos New hybrid two-step method with
optimized phase and stability
characteristics . . . . . . . . . . . . 2302--2340
Vladimír Krajnák and
Holger Waalkens The phase space geometry underlying
roaming reaction dynamics . . . . . . . 2341--2378
B. Christopher Rinderspacher Chemical compound design using nuclear
charge distributions . . . . . . . . . . 2379--2391
Ching Koon Yau and
Christopher G. Jesudason Mathematical modeling of the effects of
attenuation and system electronic
coupling on the determination of speed
of sound in ultrasonic interferometry 2392--2417
Alexey A. Kipriyanov and
Alexander A. Kipriyanov and
Alexander B. Doktorov Binary non-Markovian theory of bulk
associative-dissociative reaction $ A +
A \leftrightarrow C $. I: many-particle
aspects of the theory . . . . . . . . . 2418--2453
Ke Yan and
T. E. Simos New Runge--Kutta type symmetric two-step
method with optimized characteristics 2454--2484
Qaiser Mushtaq and
Nighat Mumtaz $ {\rm PSL}(2, 7) $ and carbon allotrope
$D$ 168 Schwarzite . . . . . . . . . . . 2485--2494
Qaiser Mushtaq and
Nighat Mumtaz Correction to: $ {\rm PSL}(2, 7) $ and
carbon allotrope $D$ 168 Schwarzite . . 2495--2495
Hui Li and
Shuqin Jia and
Tianliang Zhao and
Ying Huai Skeletal and reduced chemical mechanism
for hydrogen fluoride chemical laser . . 2496--2511
Tomislav Dosli\'c and
Ivana Zubac Partition of $ \pi $-electrons among the
faces of polyhedral carbon clusters . . 2512--2524
Yun Zhao and
Jianfeng He and
Jing Li The structural modeling of EF-hand
motifs in parvalbumin . . . . . . . . . 2525--2536
Dzevad Belki\'c and
Karen Belki\'c Validation of reconstructed component
spectra from non-parametric derivative
envelopes: comparison with component
lineshapes from parametric derivative
estimations with the solved
quantification problem . . . . . . . . . 2537--2578
Randhir Singh Optimal homotopy analysis method for the
non-isothermal reaction-diffusion model
equations in a spherical catalyst . . . 2579--2590
Zhong Chen and
Chenglian Liu and
T. E. Simos New three-stages symmetric two step
method with improved properties for
second order initial/boundary value
problems . . . . . . . . . . . . . . . . 2591--2616
Inna Elyukhina $2$D general nonlinear parabolic
equation for unstable wave package
envelope in structural macrokinetics . . 2617--2625
V. Skakauskas and
P. Katauskis and
R. Ciegis Modelling of the NO + CO reaction over
inhomogeneous surfaces . . . . . . . . . 2626--2642
Eduardo R. Mendoza and
Dylan Antonio S. J. Talabis and
Editha C. Jose Positive equilibria of weakly reversible
power law kinetic systems with linear
independent interactions . . . . . . . . 2643--2673
Karl-Erik Thylwe Heavy-particle resonance phase shifts:
an improved amplitude-phase formula . . 2674--2690
Tian-Chu Hao and
Fu-Zhong Cong and
Yu-Feng Shang An efficient method for solving coupled
Lane--Emden boundary value problems in
catalytic diffusion reactions and error
estimate . . . . . . . . . . . . . . . . 2691--2706
Krishnan Balasubramanian Combinatorial multinomial generators for
colorings of $4$D-hypercubes and their
applications . . . . . . . . . . . . . . 2707--2723
Zhen Yang and
Xingsheng Gu and
Changjian Ling and
Xiaoyi Liang Computational and experimental
approaches for investigating membranes
diffusion behavior in model diesel fuel 2724--2740
P. I. Stasinos and
Theodore E. Simos New $8$-step symmetric embedded
predictor-corrector (EPCM) method with
vanished phase-lag and its first
derivative for the numerical integration
of the Schrödinger equation . . . . . . . 2741--2767
Chang Zhao and
Yi Fu Li and
Bao Qiang Xu and
Bin Yang and
Da Chun Liu and
Hong Wei Yang Calculation of the second virial
coefficients of alkali metals by
modified Peng--Robinson equation . . . . 2768--2784
Chunhu Sun and
Heping Zhang On bicriticality of (3,6)-fullerene
graphs . . . . . . . . . . . . . . . . . 2785--2793
Tomislav Dosli\'c On the number of spanning trees in
alternating polycyclic chains . . . . . 2794--2800
Vesna Andova and
Martin Knor and
Riste Skrekovski Distance based indices in nanotubical
graphs: part 1 . . . . . . . . . . . . . 2801--2815
V. N. Kovalnogov and
R. V. Fedorov and
T. E. Simos New hybrid symmetric two step scheme
with optimized characteristics for
second order problems . . . . . . . . . 2816--2844
Shinsaku Fujita Hierarchical enumeration of octahedral
complexes by using combined-permutation
representations . . . . . . . . . . . . 2845--2875
Raffaele D'Ambrosio and
Martina Moccaldi and
Beatrice Paternoster and
Federico Rossi Adapted numerical modelling of the
Belousov--Zhabotinsky reaction . . . . . 2876--2897
Ibraheem Alolyan and
T. E. Simos New four-stages symmetric six-step
method with improved phase properties
for second order problems with
periodical and/or oscillating solutions 2898--2928
Noel T. Fortun and
Eduardo R. Mendoza and
Luis F. Razon and
Angelyn R. Lao A Deficiency--One Algorithm for
power-law kinetic systems with
reactant-determined interactions . . . . 2929--2962
M. Vijay Alexander and
G. Meenakshi Investigation of ultrasonic speeds of
sound and excess parameters in binary
liquid mixtures of $N$-alkanes with
octan-$2$-ol using different empirical
theories at 298.15 K . . . . . . . . . . 2963--2981
Han-Bin Liu and
Liang-Zhong Yi and
Chun-Sheng Jia Solutions of the Klein--Gordon equation
with the improved Tietz potential energy
model . . . . . . . . . . . . . . . . . 2982--2994
Tomislav Do\vsli\'c and
Ivica Martinjak and
Riste \vSkrekovski and
Sanja Tipuri\'c Spu\vzevi\'c and
Ivana Zubac Mostar index . . . . . . . . . . . . . . 2995--3013
Ruru Hao and
T. E. Simos New Runge--Kutta type symmetric two step
finite difference pair with improved
properties for second order initial
and/or boundary value problems . . . . . 3014--3044
Qamar Din A novel chaos control strategy for
discrete-time Brusselator models . . . . 3045--3075
Vesna Andova and
Martin Knor and
Riste Skrekovski Distance based indices in nanotubical
graphs: part 2 . . . . . . . . . . . . . 3076--3088
Gülnihal Meral and
Neslihan Nesliye Pelen Mathematical analysis and numerical
simulations for the HSP70 synthesis
model . . . . . . . . . . . . . . . . . 3089--3114
Jianfeng He and
Yun Zhao and
Jing Li The ensemble folding dynamics of EF-hand
domain in parvalbumin from a Monte Carlo
simulation . . . . . . . . . . . . . . . 3115--3125
Hiroshi Sakiyama and
Katsushi Waki Enumeration of conformers for octahedral
trans/cis-[MX$_2$ (AB)$_4$] and
trans/cis-[MX$_2$ (ABC)$_4$] complexes
on the basis of computational group
theory . . . . . . . . . . . . . . . . . 3126--3135
Yufeng Huang and
Lingsheng Shi and
Xingyu Xu The Hosoya index and the
Merrifield--Simmons index . . . . . . . 3136--3146
Yan Wang Pfaffian polyominos on the Klein bottle 3147--3160
Dzevad Belki\'c Double charge exchange in ion-atom
collisions using distorted wave theories
with two-electron continuum intermediate
states in one or both scattering
channels . . . . . . . . . . . . . . . . 1--58
Dzevad Belki\'c All the trinomial roots, their powers
and logarithms from the Lambert series,
Bell polynomials and Fox--Wright
function: illustration for genome
multiplicity in survival of irradiated
cells . . . . . . . . . . . . . . . . . 59--106
J. P. Killingbeck and
G. Jolicard and
A. Grosjean The Hill determinant method revisited 107--118
Guo-Hua Qiu and
Chenglian Liu and
T. E. Simos A new multistep method with optimized
characteristics for initial and/or
boundary value problems . . . . . . . . 119--148
Sanjay Kumar and
Ram Jiwari and
R. C. Mittal Numerical simulation for computational
modelling of reaction-diffusion
Brusselator model arising in chemical
processes . . . . . . . . . . . . . . . 149--179
Niko Tratnik and
Petra Zigert Pletersek The edge-Hosoya polynomial of benzenoid
chains . . . . . . . . . . . . . . . . . 180--189
Aleksej Trofimov and
Tatjana Gric and
Ortwin Hess Three-layered nanostructured
metamaterials for surface plasmon
polariton guiding . . . . . . . . . . . 190--201
Shuang Zhao and
Heping Zhang Forcing and anti-forcing polynomials of
perfect matchings for some rectangle
grids . . . . . . . . . . . . . . . . . 202--225
P. Cassam-Chena\"\i An improved lower bound for the maximal
length of a multivector . . . . . . . . 226--231
V. N. Kovalnogov and
R. V. Fedorov and
D. V. Suranov and
T. E. Simos New multiple stages scheme with improved
properties for second order problems . . 232--262
Yanzhen Hou and
Jin Dai and
Jianfeng He and
Antti J. Niemi and
Xubiao Peng and
Nevena Ilieva Intrinsic protein geometry with
application to non-proline cis peptide
planes . . . . . . . . . . . . . . . . . 263--279
Milan Randi\'c Mathematical chemistry illustrations: a
personal view of less known results . . 280--314
Nikolay A. Tikhonov On the phenomenon of isothermal
supersaturation of solutions at ion
exchange in porous media . . . . . . . . 315--326
Romas Baronas and
Juozas Kulys and
Linas Petkevicius Computational modeling of batch stirred
tank reactor based on spherical catalyst
particles . . . . . . . . . . . . . . . 327--342
Micheal Arockiaraj and
Sandi Klav\vzar and
Shagufa Mushtaq and
Krishnan Balasubramanian Distance-based topological indices of
nanosheets, nanotubes and nanotori of $
{\rm SiO}_2 $ . . . . . . . . . . . . . 343--369
Niko Tratnik Formula for calculating the Wiener
polarity index with applications to
benzenoid graphs and phenylenes . . . . 370--383
Dzevad Belki\'c and
Karen Belki\'c Review of recent applications of the
conventional and derivative fast Padé
transform for magnetic resonance
spectroscopy . . . . . . . . . . . . . . 385--464
Cui-Xia Yao and
Qi-Ying Xia Coriolis coupling effects in the
dynamics of the D($^2$S) + NH(X$^3
\Sigma^-$) $ \to $ N($^4$ S) + H D(X$^1
\Sigma_g^+ $) reaction and its kinetic
isotope effect . . . . . . . . . . . . . 465--472
Mircea V. Diudea and
Csaba L. Nagy Rhombellane space filling . . . . . . . 473--483
K. F. Koledina and
S. N. Koledin and
A. P. Karpenko and
I. M. Gubaydullin and
M. K. Vovdenko Multi-objective optimization of chemical
reaction conditions based on a kinetic
model . . . . . . . . . . . . . . . . . 484--493
Guiping Wang and
T. E. Simos New multiple stages two-step complete in
phase algorithm with improved
characteristics for second order
initial/boundary value problems . . . . 494--515
Mikhail V. Kirov Dipole moment of polyhedral water
clusters: mathematical relationships and
their application . . . . . . . . . . . 516--532
Hirokazu Komatsu and
Hiroyuki Nakajima and
Akio Ito Asymptotic stability of a non-weakly
reversible biochemical reaction network
composed of cardiac hypertrophy factors 533--569
Harshita Madduri and
Pradip Roul A fast-converging iterative scheme for
solving a system of Lane--Emden
equations arising in catalytic diffusion
reactions . . . . . . . . . . . . . . . 570--582
Pradip Roul and
Harshita Madduri An optimal iterative algorithm for
solving Bratu-type problems . . . . . . 583--598
A. Bouhank and
L. Bencheikh Theoretical modelling for calculation of
the energy densities of adsorption sites
using inverse gas chromatography . . . . 599--608
Aysun Yurtas and
Muge Togan and
Veerebradiah Lokesha and
Ismail Naci Cangul and
Ivan Gutman Inverse problem for Zagreb indices . . . 609--615
Rebeka Szabó and
Gábor Lente Full analytical solution of a
nucleation-growth type kinetic model of
nanoparticle formation . . . . . . . . . 616--631
Paulo C. Rech Organization of the periodicity in the
parameter-space of a glycolysis
discrete-time mathematical model . . . . 632--637
Alain Mvogo and
Jorge E. Macías-Díaz Complex pattern formation arising from
wave instabilities in a three-agent
chemical system with superdiffusion . . 638--654
Krishnan Balasubramanian Computational multinomial combinatorics
for colorings of $5$D-hypercubes for all
irreducible representations and
applications . . . . . . . . . . . . . . 655--689
Ramon Carbó-Dorca Vector spaces defined over the unit
interval . . . . . . . . . . . . . . . . 691--693
Ramon Carbó-Dorca Transformation of boolean hypercube
vertices into unit interval elements:
QSPR workout consequences . . . . . . . 694--696
Ramon Carbó-Dorca Role of the structure of Boolean
hypercubes when used as vectors in
natural (Boolean) vector semispaces . . 697--700
Mykhaylo Khoma and
Ralph Jaquet A perturbative approach for the
construction of the non-adiabatic
nuclear kinetic energy operator for
diatomic and triatomic systems . . . . . 701--725
Daniel P. Biebighauser and
Darin J. Ulness Application of group ring algebra to
localized and delocalized quantum states
in periodic potentials . . . . . . . . . 726--749
Sandip Saha and
Gautam Gangopadhyay When an oscillating center in an open
system undergoes power law decay . . . . 750--768
Om Prakash Yadav and
Ram Jiwari A finite element approach to capture
Turing patterns of autocatalytic
Brusselator model . . . . . . . . . . . 769--789
Luis E. Piña-Villalpando and
Jorge E. Macías-Díaz and
Evguenii Kurmyshev Nonlinear supratransmission in
fractional wave systems . . . . . . . . 790--811
A. L. De Bortoli and
F. N. Pereira Obtaining a reduced kinetic mechanism
for Methyl Butanoate . . . . . . . . . . 812--833
Ibraheem Alolyan and
T. E. Simos New multiple stages multistep method
with best possible phase properties for
second order initial/boundary value
problems . . . . . . . . . . . . . . . . 834--857
Hiroshi Sakiyama Theoretical equations of Zeeman energy
levels for distorted metal complexes
with $^5 T_{2g}$ ground terms . . . . . 858--874
Najlaa Alalwan and
Alex Arenas and
Ernesto Estrada Topological melting in networks of
granular materials . . . . . . . . . . . 875--894
Nan Yang and
T. E. Simos New four stages multistep in phase
algorithm with best possible properties
for second order problems . . . . . . . 895--917
Ramandeep Behl and
Ali Saleh Alshomrani and
Á. A. Magreñán Two general higher-order derivative free
iterative techniques having optimal
convergence order . . . . . . . . . . . 918--938
Francisco M. Fernández On the application of the Kronecker
product to three-spin systems . . . . . 939--944
Pradip Roul A new mixed MADM--Collocation approach
for solving a class of Lane--Emden
singular boundary value problems . . . . 945--969
Alexey Alexandrovich Fedorov and
Alexander S. Berdnikov and
Vladimir E. Kurochkin The polymerase chain reaction model
analyzed by the homotopy perturbation
method . . . . . . . . . . . . . . . . . 971--985
K. M. Dharmalingam and
M. Veeramuni and
T. Praveen Analytical expressions of the substrate
and mediator of multi-step enzyme
electrodes . . . . . . . . . . . . . . . 986--1000
Alessandro Ceccato and
Paolo Nicolini and
Diego Frezzato Recasting the mass-action rate equations
of open chemical reaction networks into
a universal quadratic format . . . . . . 1001--1018
G. Milani and
F. Milani Numerical kinetic model with
regularization for NR--PB natural and
poly-butadiene rubber blends:
implementation and validation against
experimental data . . . . . . . . . . . 1019--1034
Conor L. Morrison and
Bernard Shizgal Pseudospectral solution of the
Schrödinger equation for the Rosen--Morse
and Eckart potentials . . . . . . . . . 1035--1052
Juan Alberto Rodríguez-Velázquez and
Alexandru T. Balaban Two new topological indices based on
graph adjacency matrix eigenvalues and
eigenvectors . . . . . . . . . . . . . . 1053--1074
Ramon Carbó-Dorca Universal transformation and non-linear
connection between experimental and
calculated property vectors in QSPR . . 1075--1087
Fei Hui and
T. E. Simos New multistage two-step complete in
phase scheme with improved properties
for quantum chemistry problems . . . . . 1088--1111
Zhong Chen and
Chenglian Liu and
Chieh-Wen Hsu and
T. E. Simos A new multistage multistep full in phase
algorithm with optimized characteristics
for problems in chemistry . . . . . . . 1112--1139
N. B. Ferapontov and
M. G. Tokmachev and
S. N. Khudyakova and
Kh. T. Trobov Influence of the sorbed acids on the
swelling degree of the strongly basic
ion exchanger . . . . . . . . . . . . . 1140--1153
M. Mahalakshmi and
G. Hariharan An efficient wavelet-based method for
the numerical solutions of nonlinear
coupled reaction-diffusion equations in
biochemical engineering . . . . . . . . 1154--1168
Juan Carlos Bolívar and
Ágnes Nagy and
Elvira Romera Phase-space Fisher information of $2$D
gapped Dirac materials . . . . . . . . . 1169--1180
Francisco M. Fernández Comment on: ''On the computation of
eigenvalues of the anharmonic Coulombic
potential'' . . . . . . . . . . . . . . 1181--1190
M. Janani and
S. Devadharshini and
G. Hariharan Analytical expressions of amperometric
enzyme kinetics pertaining to the
substrate concentration using wavelets 1191--1200
Chieh-Wen Hsu and
Chialiang Lin and
Chenglian Liu and
T. E. Simos A new four-stages two-step phase fitted
scheme for problems in quantum chemistry 1201--1229
Yan Wang The Pfaffian property of graphs on the
Möbius strip based on topological
resolution . . . . . . . . . . . . . . . 1230--1238
Amit Kumar Verma and
Sheerin Kayenat Correction to: On the convergence of
Mickens' type nonstandard finite
difference schemes on Lane--Emden type
equations . . . . . . . . . . . . . . . 1239--1240
Jesus Vigo-Aguiar International Conference on
Computational and Mathematical Methods
in Science and Engineering, held in
Costa Ballena, Cádiz, Spain, July 9--13,
2018 . . . . . . . . . . . . . . . . . . 1241--1242
Elena Recio and
Tamara M. Garrido and
Rafael de la Rosa and
María S. Bruzón Conservation laws and Lie symmetries a $
(2 + 1)$-dimensional thin film equation 1243--1251
P. González and
H. Idais and
M. Pasadas and
M. Yasin Approximation of fuzzy functions by
fuzzy interpolating bicubic splines:
2018 CMMSE conference . . . . . . . . . 1252--1267
Ioannis K. Argyros and
Á. A. Magreñán and
L. Orcos and
Íñígo Sarría and
Juan Antonio Sicilia Different methods for solving STEM
problems . . . . . . . . . . . . . . . . 1268--1281
Francisco I. Chicharro and
Alicia Cordero and
Neus Garrido and
Juan R. Torregrosa Stability and applicability of iterative
methods with memory . . . . . . . . . . 1282--1300
T. M. Garrido and
R. de la Rosa and
E. Recio and
M. S. Bruzón Symmetries, solutions and conservation
laws for the $ (2 + 1) $
filtration-absorption model . . . . . . 1301--1313
E. Urenda-Cázares and
P. B. Espinoza and
A. Gallegos and
R. Jaimes-Reátegui and
J. E. Macías-Díaz and
H. Vargas-Rodríguez The noisy Pais--Uhlenbeck oscillator . . 1314--1329
L. Bayón and
P. Fortuny Ayuso and
J. A. Otero and
P. M. Suárez and
C. Tasis Influence of enzyme production dynamics
on the optimal control of a linear
unbranched chemical process . . . . . . 1330--1343
A. R. Amiri and
Alicia Cordero and
M. T. Darvishi and
Juan R. Torregrosa Stability analysis of Jacobian-free
iterative methods for solving nonlinear
systems by using families of $m$-th
power divided differences . . . . . . . 1344--1373
Irene Luque Ruiz and
Miguel Ángel Gómez-Nieto Prediction of the datasets modelability
for the building of QSAR classification
models by means of the centroid based
rivality index . . . . . . . . . . . . . 1374--1393
Ahmed S. Hendy and
Jorge E. Macías-Díaz An efficient Hamiltonian numerical model
for a fractional Klein--Gordon equation
through weighted-shifted Grünwald
differences . . . . . . . . . . . . . . 1394--1412
Shiwei Liu and
Juan Zheng and
Yonglei Fang A new embedded $ 4 (3) $ pair of
modified two-derivative Runge--Kutta
methods with FSAL property for the
numerical solution of the Schrödinger
equation . . . . . . . . . . . . . . . . 1413--1426
Domingo Pestana and
José M. Sigarreta and
Eva Tourís CMMSE 18: geometric-arithmetic index and
line graph . . . . . . . . . . . . . . . 1427--1447
Fiza Zafar and
Alicia Cordero and
Juan R. Torregrosa and
Aneeqa Rafi A general class of four parametric with-
and without memory iterative methods for
nonlinear equations . . . . . . . . . . 1448--1471
Álvaro Martínez-Pérez and
José M. Rodríguez Some results on lower bounds for
topological indices . . . . . . . . . . 1472--1495
Yanping Yang and
Yonglei Fang and
Kaimin Wang and
Xiong You THDRK methods with vanished phase-lag
and its first derivative for the
Schrödinger equation . . . . . . . . . . 1496--1507
Ioannis K. Argyros and
M. J. Legaz and
Á. A. Magreñán and
D. Moreno and
Juan Antonio Sicilia Extended local convergence for some
inexact methods with applications . . . 1508--1523
José M. Rodríguez and
José L. Sánchez and
José M. Sigarreta Inequalities on the inverse degree index 1524--1542
Ke Wu and
Yonglei Fang and
Dewen Liu Trigonometrically fitted two-step
Obrechkoff linear methods for the
Schrödinger equation . . . . . . . . . . 1543--1556
Sunil Kumar and
Joginder Singh and
Mukesh Kumar A robust domain decomposition method for
singularly perturbed parabolic
reaction-diffusion systems . . . . . . . 1557--1578
Jürg Hulliger and
Rolf Hesterberg Reversal transition for polar molecular
crystals: critical clusters size
analysis and Monte Carlo simulations . . 1579--1585
Yanzhen Hou and
Antti J. Niemi and
Xubiao Peng and
Nevena Ilieva Myoglobin ligand gate mechanism analysis
by a novel $3$D visualization technique 1586--1597
Maxim A. Medvedev and
T. E. Simos A three-stages multistep teeming in
phase algorithm for computational
problems in chemistry . . . . . . . . . 1598--1617
Kexiang Xu and
Fang Gao and
Kinkar Chandra Das and
Nenad Trinajsti\'c A formula with its applications on the
difference of Zagreb indices of graphs 1618--1626
Ibraheem Alolyan and
T. E. Simos A four-stages multistep fraught in phase
method for quantum chemistry problems 1627--1651
Xiaopeng Luo and
Xin Xu and
Herschel Rabitz Meshless Hermite--HDMR finite difference
method for high-dimensional Dirichlet
problems . . . . . . . . . . . . . . . . 1652--1669
Marek Lampart and
Tomás Martinovic Chaotic behavior of the CML model with
respect to the state and coupling
parameters . . . . . . . . . . . . . . . 1670--1681
Xin Xu and
Xiaopeng Luo and
Herschel Rabitz Numerical meshless solution of
high-dimensional sine-Gordon equations
via Fourier HDMR--HC approximation . . . 1683--1699
Robert Fuster and
Maria T. Gassó and
Isabel Giménez CMMSE algorithms for constructing doubly
stochastic matrices with the relative
gain array (combined matrix) $ {A \circ
} A^{-T} $ . . . . . . . . . . . . . . . 1700--1709
Mingfei Xu and
T. E. Simos A multistage two-step fraught in phase
scheme for problems in mathematical
chemistry . . . . . . . . . . . . . . . 1710--1731
Prashant Rai and
Khachik Sargsyan and
Habib Najm and
So Hirata Sparse low rank approximation of
potential energy surfaces with
applications in estimation of anharmonic
zero point energies and frequencies . . 1732--1754
Ramón Alain Miranda-Quintana and
Taewon David Kim and
Farnaz Heidar-Zadeh and
Paul W. Ayers On the impossibility of unambiguously
selecting the best model for fitting
data . . . . . . . . . . . . . . . . . . 1755--1769
Laszlo Tarko Novel criteria for elimination of the
outliers in QSPR studies, when the
`forward stepwise' procedure is used . . 1770--1796
Sharmistha Dhatt and
Kinshuk Banerjee Efficacy of quasi-steady-state
approximation in Michaelis--Menten
kinetics: a stochastic signature . . . . 1797--1805
Neetik Mukherjee and
Amlan K. Roy Some complexity measures in confined
isotropic harmonic oscillator . . . . . 1806--1821
Alessandro Ceccato and
Diego Frezzato Inequalities for overdamped fluctuating
systems . . . . . . . . . . . . . . . . 1822--1839
Paolo Amore and
Francisco M. Fernández On a model for rotational tunneling with
a $ C_6 $-space-time symmetric analog 1840--1849
Vladimir R. Rosenfeld Looking into the future of molecules
with novel topological symmetries . . . 1850--1867
Micheal Arockiaraj and
Sandi Klav\vzar and
Shagufa Mushtaq and
Krishnan Balasubramanian Topological indices of the subdivision
of a family of partial cubes and
computation of $ {\rm SiO}_2 $ related
structures . . . . . . . . . . . . . . . 1868--1883
S. Balaji and
G. Hariharan An efficient operational matrix method
for the numerical solutions of the
fractional Bagley--Torvik equation using
wavelets . . . . . . . . . . . . . . . . 1885--1901
Jorge E. Macías-Díaz An efficient and fully explicit model to
simulate delayed activator-inhibitor
systems with anomalous diffusion . . . . 1902--1923
Qian Dong and
Ariadna J. Torres-Arenas and
Guo-Hua Sun and
O. Camacho-Nieto and
Smain Femmam and
Shi-Hai Dong Exact solutions of the sine hyperbolic
type potential . . . . . . . . . . . . . 1924--1931
Ji-Huan He and
Fei-Yu Ji Taylor series solution for Lane--Emden
equation . . . . . . . . . . . . . . . . 1932--1934
Elif Somuncu and
Feda Oner and
Metin Orbay and
Bahtiyar A. Mamedov A comparative evaluation of speed of
sound and specific heat capacities of
gases by using the quantum mechanical
and classical second virial coefficients 1935--1948
Hongxia Wang and
Qingyuan Xia and
Hui Liu Quick estimation of $ f(E) $ in the
distributed activation energy model
(DAEM): an inverse problem approach . . 1949--1972
Valdas Laurinavi\vcius and
Feliksas Ivanauskas and
Anatolij Ne\vciporenko Drug delivery mathematical modeling for
pressure controlled bioreactor . . . . . 1973--1982
Jieyin Lv and
T. E. Simos A Runge--Kutta type crowded in phase
algorithm for quantum chemistry problems 1983--2006
Ji-Teng Jia On a structure-preserving matrix
factorization for the determinants of
cyclic pentadiagonal Toeplitz matrices 2007--2017
Junlai Qiu and
Junjie Huang and
T. E. Simos A perfect in phase FD algorithm for
problems in quantum chemistry . . . . . 2019--2048
Xunying Zhang and
T. E. Simos A multiple stage absolute in phase
scheme for chemistry problems . . . . . 2049--2074
Ji-Huan He and
Chang Sun A variational principle for a thin film
equation . . . . . . . . . . . . . . . . 2075--2081
Dzevad Belki\'c and
Karen Belki\'c Automatic self-correcting in signal
processing for magnetic resonance
spectroscopy: noise reduction,
resolution improvement and splitting
overlapped peaks . . . . . . . . . . . . 2082--2109
Genyuan Li Molecular discovery by optimal
sequential search . . . . . . . . . . . 2110--2141
Hiteshi Tandon and
Tanmoy Chakraborty and
Vandana Suhag A new scale of atomic static dipole
polarizability invoking other periodic
descriptors . . . . . . . . . . . . . . 2142--2153
Re-Bing Wu and
Qiuyang Sun and
Tak-san Ho and
Herschel Rabitz Inherently trap-free convex landscapes
for fully quantum optimal control . . . 2154--2167
M. G. Tokmachev and
N. A. Tikhonov Simulation of capacitive deionization
accounting the change of Stern layer
thickness . . . . . . . . . . . . . . . 2169--2181
Ramon Carbó-Dorca and
Tanmoy Chakraborty Hypercubes defined on $n$-ary sets, the
Erd\Hos--Faber--Lovász conjecture on
graph coloring, and the description
spaces of polypeptides and RNA . . . . . 2182--2194
John C. Grifall-Sabo and
Trenner Nolan and
Matthew M. Beck and
Christopher J. Barile Kinetic modeling of electrocatalytic
oxygen reduction products from
lipid-modified electrodes . . . . . . . 2195--2207
Marina A. Medvedeva and
T. E. Simos An accomplished phase FD process for DEs
in chemistry . . . . . . . . . . . . . . 2208--2228
F. R. R. Padilha and
A. L. De Bortoli Solutions for a laminar jet diffusion
flame of methyl formate using a skeletal
mechanism obtained by applying ANNs . . 2229--2247
Hanlin Chen and
Qiuzhi Guo Tutte polynomials of alternating
polycyclic chains . . . . . . . . . . . 2248--2260
Ramon Carbó-Dorca Cantor-like transfinite sequences and
Gödel-like incompleteness revealed by
means of Mersenne transfinite
dimensional boolean hypercube
concatenation . . . . . . . . . . . . . 1--5
Yu-Yu Ma and
Chia-Liang Lin and
T. E. Simos An integrated in phase FD procedure for
DiffEqns in chemical problems . . . . . 6--28
Renato Lemus An algebraic approach to calculate
Franck--Condon factors . . . . . . . . . 29--55
Bryan S. Hernandez and
Eduardo R. Mendoza and
Aurelio A. de los Reyes V A computational approach to
multistationarity of power-law kinetic
systems . . . . . . . . . . . . . . . . 56--87
M. G. Marmorino Upper and lower bounds to atomic radial
position moments . . . . . . . . . . . . 88--113
Ch. Tsitouras Eighth order, phase-fitted, six-step
methods for solving $ y^{\prime \prime }
= f(x, y) $ . . . . . . . . . . . . . . 114--125
P. Ghosh and
J. F. Peters Impulsive differential equation model in
methanol poisoning detoxification . . . 126--145
Dzevad Belki\'c and
Karen Belki\'c Feasibility study for applying the
lower-order derivative fast Padé
transform to measured time signals . . . 146--177
A. Konguetsof Algorithm for the development of
families of numerical methods based on
phase-lag Taylor series . . . . . . . . 178--203
Krishnan Balasubramanian Computational combinatorics of
hyperplane colorings of 6D-hypercube for
all irreducible representations and
applications . . . . . . . . . . . . . . 204--272
L. Bayón and
P. Fortuny Ayuso and
J. M. Grau and
M. M. Ruiz and
P. M. Suárez Irreversible linear pathways in
enzymatic reactions: analytical solution
using the homotopy perturbation method 273--291
Vladimír Krajnák and
Holger Waalkens Phase space structures causing the
reaction rate decrease in the collinear
hydrogen exchange reaction . . . . . . . 292--339
Zsuzsanna É. Mihálka and
Ádám Margócsy and
Ágnes Szabados and
Péter R. Surján On the variational principle for the
non-linear Schrödinger equation . . . . . 340--351
Sheng Hao and
T. E. Simos A phase fitted FinDiff process for
DifEquns in quantum chemistry . . . . . 353--381
Sasipim Putthikorn and
Pornrat Ruengrot and
Duangkamon Baowan Energy behaviour of Doxorubicin
interacting with peptide nanotubes . . . 382--392
Wei Hua and
Shi Xing Liu and
Teng Zhang Interferences and solitons in the
Bose--Einstein condensates with two- and
three-body interactions . . . . . . . . 393--406
Xing Tong and
T. E. Simos A complete in phase FinitDiff procedure
for DiffEquns in chemistry . . . . . . . 407--438
Juan A. Rodríguez-Velázquez and
Alexandru T. Balaban Criteria for ranking (poly)cyclic
chemical constitutional graphs and their
vertices via centrality measures . . . . 439--457
Krishnan Balasubramanian Enumeration of relativistic states for
superheavy and transactinide dimers in
the periodic table . . . . . . . . . . . 458--496
Luis Miguel Valenzuela and
Gamaliel Blé and
Manuel Falconi and
David Guerrero Hopf and Bautin bifurcations in a
generalized Lengyel--Epstein system . . 497--515
Alexander B. Doktorov and
Alexander A. Kipriyanov Theoretical investigation of exciplex
generation under X-ray irradiation of
non-polar solutions . . . . . . . . . . 516--542
Jesús Vigo-Aguiar Guest Editor Foreword for CMMSE special
issue of \booktitleJournal of
Mathematical Chemistry . . . . . . . . . 543--543
E. Urenda-Cázares and
A. Gallegos and
J. E. Macías-Díaz A mathematical model that combines
chemotherapy and oncolytic virotherapy
as an alternative treatment against a
glioma . . . . . . . . . . . . . . . . . 544--554
Francisco I. Chicharro and
Alicia Cordero and
Tobías H. Martínez and
Juan R. Torregrosa CMMSE-2019 mean-based iterative methods
for solving nonlinear chemistry problems 555--572
Francisco I. Chicharro and
Alicia Cordero and
Tobías H. Martínez and
Juan R. Torregrosa Correction to: Mean-based iterative
methods for solving nonlinear chemistry
problems . . . . . . . . . . . . . . . . 573--573
S. Chandra Sekhara Rao and
Sunil Kumar and
Joginder Singh A discrete Schwarz waveform relaxation
method of higher order for singularly
perturbed parabolic reaction-diffusion
problems . . . . . . . . . . . . . . . . 574--594
Marina Trapeznikova and
Natalia Churbanova and
Anastasia Lyupa CMMSE 2019: an explicit algorithm for
the simulation of non-isothermal
multiphase multicomponent flow in a
porous medium . . . . . . . . . . . . . 595--611
B. Datsko and
M. Kutniv and
A. W\loch Mathematical modelling of pattern
formation in activator-inhibitor
reaction-diffusion systems with
anomalous diffusion . . . . . . . . . . 612--631
Walter Carballosa and
Ana Granados and
Domingo Pestana and
Ana Portilla and
José M. Sigarreta Relations between some topological
indices and the line graph . . . . . . . 632--646
R. Akhrif and
A. Kouibia and
M. Pasadas Approximation of generalized offset
surfaces by bicubic splines . . . . . . 647--662
K. Aarthika and
V. Shanthi and
Higinio Ramos A non-uniform difference scheme for
solving singularly perturbed
$1$D-parabolic
reaction-convection-diffusion systems
with two small parameters and
discontinuous source terms . . . . . . . 663--685
P. Maroju and
Á. A. Magreñán and
Í. Sarría and
Abhimanyu Kumar Local convergence of fourth and fifth
order parametric family of iterative
methods in Banach spaces . . . . . . . . 686--705
Ioannis K. Argyros and
Á. Alberto Magreñán and
Daniel Moreno and
Lara Orcos and
Juan Antonio Sicilia Weaker conditions for inexact mutitpoint
Newton-like methods . . . . . . . . . . 706--716
Shiwei Liu and
Juan Zheng and
Yonglei Fang Obrechkoff two-step method fitted with
Fourier spectrum for undamped Duffing
equation . . . . . . . . . . . . . . . . 717--734
Jorge E. Macías-Díaz and
Ahmed S. Hendy On the stability and convergence of an
implicit logarithmic scheme for
diffusion equations with nonlinear
reaction . . . . . . . . . . . . . . . . 735--749
Alicia Cordero and
Higinio Ramos and
Juan R. Torregrosa Some variants of Halley's method with
memory and their applications for
solving several chemical problems . . . 751--774
S. Sáez and
R. de la Rosa and
E. Recio and
T. M. Garrido and
M. S. Bruzón Lie symmetries and conservation laws for
a generalized $ (2 + 1)$-dimensional
nonlinear evolution equation . . . . . . 775--798
K. Khammahawong and
P. Kumam and
P. Chaipunya On the convergence of splitting
algorithm for mixed equilibrium problems
on Hadamard manifolds . . . . . . . . . 799--815
I. K. Argyros and
Á. A. Magreñán and
D. F. Yáñez and
J. A. Sicilia A new technique for studying the
convergence of Newton's solver with real
life applications . . . . . . . . . . . 816--830
M. S. Bruzón and
A. P. Márquez and
E. Recio and
T. M. Garrido and
R. de la Rosa Potential systems of a Buckley--Leverett
equation: Lie point symmetries and
conservation laws . . . . . . . . . . . 831--840
Ali Saleh Alshomrani and
Ramandeep Behl and
P. Maroju Local convergence of parameter based
method with six and eighth order of
convergence . . . . . . . . . . . . . . 841--853
Ramandeep Behl and
Ali Saleh Alshomrani and
Changbum Chun A general class of optimal eighth-order
derivative free methods for nonlinear
equations . . . . . . . . . . . . . . . 854--867
Ramandeep Behl An efficient family of
Chebyshev--Halley's methods for system
of nonlinear equations . . . . . . . . . 868--885
Chandan Raychaudhury and
Debnath Pal Usefulness of graph vertex complexity
and class partial information content in
explaining gas phase thermal entropy of
chemical compounds . . . . . . . . . . . 887--892
Almudena Antuña and
Juan L. G. Guirao and
Miguel A. López Shannon--Whittaker--Kotel'nikov's
theorem generalized revisited . . . . . 893--905
Li Wang and
Junpeng Kang and
Jiping Xu and
Huiyan Zhang and
Xiaoyi Wang and
Jiabin Yu and
Qian Sun and
Zhiyao Zao Early warning of cyanobacteria blooms
outbreak based on stoichiometric
analysis and catastrophe theory model 906--921
Abd Elfattah T. Elgendy and
Abdel-Haleem Abdel-Aty and
Amr A. Youssef and
Moaiad A. A. Khder and
Khaled Lotfy and
Saud Owyed Exact solution of Arrhenius equation for
non-isothermal kinetics at constant
heating rate and n-th order of reaction 922--938
Sadah A. Alkhateeb and
S. Abdel-Khalek Some features of the nonlocal
correlation and geometric phase of the
quantum system in two-mode nondegenerate
entangled states . . . . . . . . . . . . 939--949
Ali Algarni and
Abdullah M. Almarashi and
G. A. Abd-Elmougod and
Z. A. Abo-Eleneen Two compound Rayleigh lifetime
distributions in analyses the jointly
type-II censoring samples: DSGT2018 . . 950--966
Pradip Roul and
V. M. K. Prasad Goura A sixth order optimal B-spline
collocation method for solving Bratu's
problem . . . . . . . . . . . . . . . . 967--988
C. O. Edet and
U. S. Okorie and
G. Osobonye and
A. N. Ikot and
G. J. Rampho and
R. Sever Thermal properties of Deng--Fan--Eckart
potential model using Poisson summation
approach . . . . . . . . . . . . . . . . 989--1013
D. J. Klein and
T. Goswami and
Y. P. Ortiz Translationally symmetric graphene
strips . . . . . . . . . . . . . . . . . 1014--1024
Hiteshi Tandon and
Prabhat Ranjan and
Tanmoy Chakraborty and
Vandana Suhag Computation of absolute radii of 103
elements of the periodic table in terms
of nucleophilicity index . . . . . . . . 1025--1040
H. Alici and
T. Tanriverdi General solution of the Schrödinger
equation for some trigonometric
potentials . . . . . . . . . . . . . . . 1041--1057
Xiaoping Chen and
T. E. Simos A phase fitted FiniteDiffr process for
DiffrntEqutns in chemistry . . . . . . . 1059--1090
Chia-Liang Lin and
T. E. Simos A complete in phase FiniteDiffrnc
algorithm for DiffrntEqutins in
chemistry . . . . . . . . . . . . . . . 1091--1132
Dzevad Belki\'c Total cross sections in five methods for
two-electron capture by alpha particles
from helium: CDW-4B, BDW-4B, BCIS-4B,
CDW--EIS-4B and CB1-4B . . . . . . . . . 1133--1176
Antony Xavier and
Santiagu Theresal and
S. Maria Jesu Raja Induced $H$-packing $k$-partition number
for certain nanotubes and chemical
graphs . . . . . . . . . . . . . . . . . 1177--1196
Zhen Zhao and
Jun Luo and
Chia-Liang Lin and
T. E. Simos Full in phase finite difference
algorithm for differential equations in
quantum chemistry . . . . . . . . . . . 1197--1218
Dmitry Gromov and
Alexander Toikka On an alternative formulation of the
thermodynamic stability condition . . . 1219--1229
K. Saranya and
V. Mohan and
L. Rajendran Steady-state concentrations of carbon
dioxide absorbed into phenyl glycidyl
ether solutions by residual method . . . 1230--1246
Stavros C. Farantos Hamiltonian thermodynamics in the
extended phase space: a unifying theory
for non-linear molecular dynamics and
classical thermodynamics . . . . . . . . 1247--1280
O. V. Shults Method for calculating material balance
of complex process flowcharts . . . . . 1281--1290
K. Sayevand On a flexible extended homotopy
perturbation method and its applications
in applied chemistry . . . . . . . . . . 1291--1305
Risong Li and
Yu Zhao Note on chaos of a coupled lattice
system related with the
Belusov--Zhabotinskii reaction . . . . . 1306--1311
Jun Luo and
Zhen Zhao and
Chia-Liang Lin and
T. E. Simos Phase fitted method for quantum
chemistry problems . . . . . . . . . . . 1313--1336
Jing Chang and
Ramon Carbó-Dorca Fuzzy Hypercubes and their time-like
evolution . . . . . . . . . . . . . . . 1337--1344
Wei Gao and
Juan Luis García Guirao and
Hualong Wu Nordhaus--Gaddum type inequalities for
some distance-based indices of bipartite
molecular graphs . . . . . . . . . . . . 1345--1352
Michael V. Vigdorowitsch and
Liudmila E. Tsygankova and
Vyacheslav D. Prokhorenkov The polylogarithmic adsorption function:
a linear energetic surface heterogeneity 1353--1363
Shinsaku Fujita Symmtry-itemized enumeration of
compounds derived from different $ \vec
{I}_h $-skeletons by means of
combined-permutation representations and
newly-developed GAP functions . . . . . 1364--1408
Alejandro Morales-Bayuelo and
José Catalán and
Leonor Alvarado-Soto and
Rodrigo Ramírez-Tagle Molecular quantum similarity studies and
molecular properties of the tungsten
intermediates [W$_6$I$_{14}$]$^{2-}$
clusters . . . . . . . . . . . . . . . . 1409--1419
Aleksandra Orpel Existence and properties of solutions
for boundary value problems based on the
nonlinear reactor dynamics . . . . . . . 1420--1436
Kecai Deng and
Shuchao Li Extremal catacondensed benzenoids with
respect to the Mostar index . . . . . . 1437--1465
Ji-Teng Jia and
Tomohiro Sogabe Generalized Sherman--Morrison--Woodbury
formula based algorithm for the inverses
of opposite-bordered tridiagonal
matrices . . . . . . . . . . . . . . . . 1466--1480
Yupeng Qin and
Qingjun Lou and
Zhen Wang and
Li Zou Kudryashov and Sinelshchikov's method
for solving the radial oscillation
problem of multielectron bubbles in
liquid helium . . . . . . . . . . . . . 1481--1488
Almudena del Pilar Márquez and
María de los Santos Bruzón Conservation laws and symmetry analysis
for a quasi-linear strongly-damped wave
equation . . . . . . . . . . . . . . . . 1489--1498
Marina A. Medvedeva and
T. E. Simos Phase fitted algorithm for problems in
quantum chemistry . . . . . . . . . . . 1499--1530
V. Skakauskas and
P. Katauskis Modelling of the ``surface explosion''
of the NO + H$_2$ reaction over
supported catalysts . . . . . . . . . . 1531--1547
William R. Smith A precise, simple and general Basic Le
Châtelier Principle based on elementary
calculus: What Le Châtelier had in mind? 1548--1570
M. Cinal Highly accurate numerical solution of
Hartree--Fock equation with
pseudospectral method for closed-shell
atoms . . . . . . . . . . . . . . . . . 1571--1600
Pradip Roul and
V. M. K. Prasad Goura A Bessel collocation method for solving
Bratu's problem . . . . . . . . . . . . 1601--1614
Qamar Din and
Kamran Haider Discretization, bifurcation analysis and
chaos control for Schnakenberg model . . 1615--1649
Pakhapoom Sarapat and
Ngamta Thamwattana and
Duangkamon Baowan Modelling carbon nanocones for selective
filter . . . . . . . . . . . . . . . . . 1650--1662
Bin Lin An efficient spline scheme of the
coupled nonlinear Schrödinger equations 1663--1679
Zenggui Wang and
T. E. Simos A finite difference method with zero
phase-lag and its derivatives for
quantum chemistry problems . . . . . . . 1680--1710
Colin Adams and
Judah Devadoss and
Alireza Mashaghi Knot theory for proteins: Gauss codes,
quandles and bondles . . . . . . . . . . 1711--1736
Sudharsan Thiruvengadam and
Matthew Murphy and
Karol Miller A generalised methodology using
conformal geometric algebra for
mathematical chemistry . . . . . . . . . 1737--1783
Chia-Liang Lin and
T. E. Simos Complete in phase method for problems in
chemistry . . . . . . . . . . . . . . . 1785--1814
Jing Chang and
Ramon Carbó-Dorca A quantum similarity discussion about
Einstein--Podolsky--Rosen (EPR) paradox
in Gaussian enfolded spaces . . . . . . 1815--1827
Ji-Teng Jia Numerical algorithms for the
determinants of opposite-bordered and
singly-bordered tridiagonal matrices . . 1828--1845
Qishun Li and
Shuchao Li and
Leilei Zhang Two-point resistances in the generalized
phenylenes . . . . . . . . . . . . . . . 1846--1873
Randhir Singh An iterative technique for solving a
class of local and nonlocal elliptic
boundary value problems . . . . . . . . 1874--1894
David F. Anderson and
James D. Brunner and
Matthew D. Johnston On classes of reaction networks and
their associated polynomial dynamical
systems . . . . . . . . . . . . . . . . 1895--1925
Sudharsan Thiruvengadam and
Matthew Murphy and
Karol Miller A Clifford Algebra-based mathematical
model for the determination of critical
temperatures in superconductors . . . . 1926--1986
Mohammad Mehdizadeh Khalsaraei and
Ali Shokri and
Maryam Molayi The new class of multistep
multiderivative hybrid methods for the
numerical solution of chemical stiff
systems of first order IVPs . . . . . . 1987--2012
Y. Guerrero-Sánchez and
M. Fernández-Martínez and
F. J. Gómez-García Chemical effect of bisphosphonates on
the bone trabeculate of jaws via fractal
dimension . . . . . . . . . . . . . . . 2013--2023
Maxim A. Medvedev and
T. E. Simos A finite difference method with
phase-lag and its derivatives equal to
zero for problems in chemistry . . . . . 2024--2060
Michael F. Adamer and
Martin Helmer Families of toric chemical reaction
networks . . . . . . . . . . . . . . . . 2061--2093
Francisco M. Fernández Algebraic treatment of non-Hermitian
quadratic Hamiltonians . . . . . . . . . 2094--2107
Fengwei Li and
Xueliang Li and
Hajo Broersma Spectral properties of inverse sum indeg
index of graphs . . . . . . . . . . . . 2108--2139
Rajamanickam Murugan Theory of transcription bursting:
stochasticity in the transcription rates 2140--2187
Hiteshi Tandon and
Tanmoy Chakraborty and
Vandana Suhag A fundamental approach to compute atomic
electrophilicity index . . . . . . . . . 2188--2196
Qian Dong and
Guo-Hua Sun and
Shi-Hai Dong Semi-exact solutions of sextic potential
plus a centrifugal term . . . . . . . . 2197--2203
Tomislav Dosli\'c Nice pairs of odd cycles in fullerene
graphs . . . . . . . . . . . . . . . . . 2204--2222
Tomislav Dosli\'c and
Meysam Taheri-Dehkordi and
Gholam Hossein Fath-Tabar Packing stars in fullerenes . . . . . . 2223--2244
Ji-Huan He and
Yusry O. El-Dib Homotopy perturbation method for Fangzhu
oscillator . . . . . . . . . . . . . . . 2245--2253
Yavuz Dede and
Soydan Yalcin and
Muhammed Buyuktemiz Excited state structures projected onto
two dimensions: correlations with
luminescent behavior . . . . . . . . . . 2254--2272
Walter Carballosa and
Domingo Pestana and
Eva Tourís Relations between the general sum
connectivity index and the line graph 2273--2290
Anjali Awasthi and
Vikash Verma and
Aashees Awasthi Nonlinear ultrasound propagation in
formamide +
$2$-methoxyethanol/2-ethoxyethanol
solvent systems at temperatures ranging
from 303.15 to 323.15 K . . . . . . . . 2291--2312
M. Archibald and
S. Currie and
M. Nowaczyk Finding the hole in a wall . . . . . . . 2313--2323
Maxim A. Medvedev and
T. E. Simos New FD scheme with vanished phase-lag
and its derivatives up to order six for
problems in chemistry . . . . . . . . . 2324--2360
Zenggui Wang and
T. E. Simos A new algorithm with eliminated
phase-lag and its derivatives up to
order five for problems in quantum
chemistry . . . . . . . . . . . . . . . 2361--2398
A. Popov and
V. Popov Calculation of lattice sums of general
type . . . . . . . . . . . . . . . . . . 2399--2414
S. Sáez Symmetry analysis of a generalized 2D
Zakharov--Kuznetsov-Burgers equation
with a variable dissipation . . . . . . 2415--2424
Josef Paldus Matrix elements of unitary group
generators in many-fermion correlation
problem. I. Tensorial approaches . . . . 1--36
Josef Paldus Matrix elements of unitary group
generators in many-fermion correlation
problem. II. Graphical methods of spin
algebras . . . . . . . . . . . . . . . . 37--71
Josef Paldus Matrix elements of unitary group
generators in many-fermion correlation
problem. III. Green--Gould approach . . 72--118
L. Bayón and
P. Fortuny Ayuso and
P. M. Suarez Using the blow-up technique for a
modified Lindemann mechanism . . . . . . 119--130
Irene Luque Ruiz and
Miguel Ángel Gómez-Nieto Improvement the performance of the
classification models of
Cyclooxygenase-2 inhibitors using
undersampling methods based on the
rivality and reliability indexes . . . . 131--160
Paolo Amore and
Francisco M. Fernández Energy levels of a coupled-rotors model 161--167
Romas Baronas and
Juozas Kulys and
Linas Petkevicius Modeling carbohydrates oxidation by
oxygen catalyzed by bienzyme glucose
dehydrogenase/laccase system immobilized
into microreactor with carbon nanotubes 168--185
Meenakshi Shivhare and
Pramod Chakravarthy Podila and
Devendra Kumar A uniformly convergent quadratic
B-spline collocation method for
singularly perturbed parabolic partial
differential equations with two small
parameters . . . . . . . . . . . . . . . 186--215
Sudi Mungkasi Numerical verification of the orders of
accuracy of truncated asymptotic
expansion solutions to the van der Pol
equation . . . . . . . . . . . . . . . . 216--223
Ali Shokri and
Mohammad Mehdizadeh Khalsaraei A new implicit high-order six-step
singularly P-stable method for the
numerical solution of Schrödinger
equation . . . . . . . . . . . . . . . . 224--249
Vesna Andova and
Martin Knor and
Riste Skrekovski Distance based indices in nanotubical
graphs: part 3 . . . . . . . . . . . . . 250--263
Artur Bille and
Victor Buchstaber and
Evgeny Spodarev Spectral clustering of combinatorial
fullerene isomers based on their facet
graph structure . . . . . . . . . . . . 264--288
Charles-Émile Fecteau and
Frédéric Berthiaume and
Paul Andrew Johnson Richardson--Gaudin geminal wavefunctions
in a Slater determinant basis . . . . . 289--301
J. Morales and
J. J. Peña and
J. García-Ravelo On the improvement of q -deformed
hyperbolic functions . . . . . . . . . . 303--314
Krishnan Balasubramanian Combinatorial enumeration of
relativistic states of actinide dimers 315--363
Dzevad Belki\'c and
Karen Belki\'c Derivative NMR spectroscopy for
$J$-coupled multiplet resonances using
short time signals (0.5 KB) encoded at
low magnetic field strengths (1.5T).
Part I: water suppressed . . . . . . . . 364--404
Dzevad Belki\'c and
Karen Belki\'c Derivative NMR Spectroscopy for
$J$-Coupled Multiplet Resonances using
Short Time Signals (0.5KB) Encoded at
Low Magnetic Field Strengths (1.5T).
Part II: Water Unsuppressed . . . . . . 405--443
Marcin Buchowiecki Analytical Non-Boltzmann vibrational
distributions and their influence on
vibrational partition function . . . . . 444--458
Peng Zhang and
Ping Li and
Alirio E. Rodrigues Modeling Riemann--Liouville fractional
differential equations for diffusion and
reaction in fractal porous media . . . . 459--475
Izudin Redzepovi\'c and
Boris Furtula Comparative study on structural
sensitivity of eigenvalue-based
molecular descriptors . . . . . . . . . 476--487
Juan J. Torres-Vega and
Gustavo E. Massaccesi and
Diego R. Alcoba Symmetry-adapted formulation of the
hybrid treatment resulting from the
$G$-particle-hole Hypervirial equation
and equations of motion methods: a
procedure for modeling solids . . . . . 488--504
Yiting Wang and
Jing Kong Efficient spherical surface integration
of Gauss functions in three-dimensional
spherical coordinates and the solution
for the modified Bessel function of the
first kind . . . . . . . . . . . . . . . 505--515
Huihui Zhou and
Yun Han and
Rui Yuan Anticipated backward stochastic
differential equations with
non-Lipschitz coefficients . . . . . . . 516--528
Haizhen Ren and
Deqing Xu and
Weiling Yang The Tutte polynomials of catacondensed
benzenoid systems . . . . . . . . . . . 529--541
Ye Tian and
Biao Zhao On the Clar number of graphene fragment 542--553
G. Hariharan and
G. Swaminathan and
B. Sripathy An efficient operational matrix approach
for the solutions of Burgers' and
fractional Burgers' equations using
wavelets . . . . . . . . . . . . . . . . 554--573
Konstantin Fackeldey and
Jonas Röhm and
Marcus Weber Analyzing Raman spectral data without
separabiliy assumption . . . . . . . . . 575--596
Maxim A. Medvedev and
T. E. Simos Efficient FinDiff algorithm with optimal
phase properties for problems in quantum
chemistry . . . . . . . . . . . . . . . 597--640
Zenggui Wang and
T. E. Simos New FD methods with phase-lag and its
derivatives equal to zero for periodic
initial value problems . . . . . . . . . 641--675
R. Sundara Rajan and
K. Jagadeesh Kumar and
Krishnan Balasubramanian Biochemical and phylogenetic networks
--- I: hypertrees and corona products 676--698
R. Sundara Rajan and
A. Arul Shantrinal and
Krishnan Balasubramanian Biochemical and phylogenetic networks
--- II: X-trees and phylogenetic trees 699--718
Guanru Li and
Lily Li Liu and
Yi Wang Analytic properties of sextet
polynomials of hexagonal systems . . . . 719--734
Yuting Zuo A gecko-like fractal receptor of a
three-dimensional printing technology: a
fractal oscillator . . . . . . . . . . . 735--744
Ji-Teng Jia and
Yu-Cong Yan and
Qi He A block diagonalization based algorithm
for the determinants of block
$k$-tridiagonal matrices . . . . . . . . 745--756
Skander Belhaj and
Fahd Hcini and
Yulin Zhang A fast algorithm for solving diagonally
dominant symmetric quasi-pentadiagonal
Toeplitz linear systems . . . . . . . . 757--774
Ricardo Abreu-Blaya and
Rosalio Reyes and
José M. Sigarreta Inequalities on the generalized atom
bond connectivity index . . . . . . . . 775--791
Andrea Cassani and
Alessandro Monteverde and
Marco Piumetti Belousov--Zhabotinsky type reactions:
the non-linear behavior of chemical
systems . . . . . . . . . . . . . . . . 792--826
Jorge E. Macías-Díaz and
María G. Medina-Guevara and
Héctor Vargas-Rodríguez Exact solutions of non-linear
Klein--Gordon equation with non-constant
coefficients through the trial equation
method . . . . . . . . . . . . . . . . . 827--839
Bryan S. Hernandez and
Eduardo R. Mendoza Positive equilibria of Hill-type kinetic
systems . . . . . . . . . . . . . . . . 840--870
Sakander Hayat The anti-Kekulé number of graphs . . . . 871--941
Marie Kramer and
Dieter Rautenbach Minimum distance-unbalancedness of trees 942--950
Chia-Liang Lin and
T. E. Simos A new finite difference method with
optimal phase and stability properties
for problems in chemistry . . . . . . . 951--984
Patrick Cassam-Chena\"\i and
Gilles Lebeau Smeared Coulomb potential orbitals: I
--- asymptotic expansion . . . . . . . . 985--1013
Shalini Chaudhary and
Abhay Chaudhary and
Tanmoy Chakraborty Theoretical computation of normalised
radii, density and global hardness as a
function of orbital exponent . . . . . . 1014--1028
Ramon Carbó-Dorca Generalized scalar products in Minkowski
metric spaces . . . . . . . . . . . . . 1029--1045
Yupeng Qin and
Qingjun Lou Differential transform method for the
solutions to some initial value problems
in chemistry . . . . . . . . . . . . . . 1046--1053
N. A. Tikhonov and
M. G. Tokmachev and
R. Kh. Khamizov Modeling the process of capacitive
deionization of solutions at supposing
complex structure of the pores of the
electrodes . . . . . . . . . . . . . . . 1054--1067
Yao Shi and
Qian Cao and
Yunfeng Jia Steady-state solutions of the templator
model in chemical self-replication . . . 1068--1097
Roberto Cruz and
Juan Rada Extremal values of the Sombor index in
unicyclic and bicyclic graphs . . . . . 1098--1116
Julee Shahni and
Randhir Singh Numerical solution of system of
Emden--Fowler type equations by
Bernstein collocation method . . . . . . 1117--1138
Ji-Huan He and
Yusry O. El-Dib Homotopy perturbation method with three
expansions . . . . . . . . . . . . . . . 1139--1150
Ramon Carbó-Dorca About the construction of probability
hypercubes . . . . . . . . . . . . . . . 1151--1154
Chia-Liang Lin and
T. E. Simos A new method with vanished phase-lag and
its derivatives of the highest order for
problems in quantum chemistry . . . . . 1155--1200
Maxim A. Medvedev and
T. E. Simos A new FinDiff numerical scheme with
phase-lag and its derivatives equal to
zero for periodic initial value problems 1201--1233
Muhammad Nadeem and
Ji-Huan He He-Laplace variational iteration method
for solving the nonlinear equations
arising in chemical kinetics and
population dynamics . . . . . . . . . . 1234--1245
R. Aguilar-Sánchez and
J. A. Méndez-Bermúdez and
José M. Sigarreta Analytical and statistical studies of
Rodriguez--Velazquez indices . . . . . . 1246--1259
Gunter Neumann Some consequences of thermodynamic
feasibility for chemical reaction
networks . . . . . . . . . . . . . . . . 1260--1282
Milen Borisov and
Svetoslav Markov The two-step exponential decay reaction
network: analysis of the solutions and
relation to epidemiological SIR models
with logistic and Gompertz type
infection contact patterns . . . . . . . 1283--1315
Yaxian Zhang and
Heping Zhang Nice pairs of disjoint pentagons in
fullerene graphs . . . . . . . . . . . . 1316--1331
S. Vinolyn Sylvia and
R. Joy Salomi and
Marwan Abukhaled Solving nonlinear reaction-diffusion
problem in electrostatic interaction
with reaction-generated pH change on the
kinetics of immobilized enzyme systems
using Taylor series method . . . . . . . 1332--1347
Sergio Bermudo and
Robinson A. Higuita and
Juan Rada Domination number of catacondensed
hexagonal systems . . . . . . . . . . . 1348--1367
Daniel Pasca and
Cristina Stoica and
Cláudia Valls Anisotropic two-body problem under the
Buckingham potential . . . . . . . . . . 1368--1377
Junqing Cai and
Panpan Wang and
Linlin Zhang Harary index of Eulerian graphs . . . . 1378--1394
Yu-Yu Ma and
Chia-Liang Lin and
T. E. Simos A new economical method with eliminated
phase-lag and its derivative for
problems in chemistry . . . . . . . . . 1395--1428
Santiagu Theresal and
Antony Xavier and
S. Maria Jesu Raja Induced $H$-packing $k$-partition
problem in certain carbon based
nanostructures . . . . . . . . . . . . . 1429--1449
Ramon Carbó-Dorca Enfolding $N$-dimensional Euclidean
spaces with $N$-dimensional spheres as a
framework to define the structure of
time foam . . . . . . . . . . . . . . . 1450--1455
V. Skakauskas and
P. Katauskis Modelling reduction of nitric oxide by
hydrogen over supported catalysts . . . 1456--1473
Pavel Holba Nonexistence of local conservation laws
for generalized Swift--Hohenberg
equation . . . . . . . . . . . . . . . . 1474--1478
J.-C. Cortés and
A. Navarro-Quiles and
M.-D. Roselló A full probabilistic analysis of a
randomized kinetic model for
reaction--deactivation of hydrogen
peroxide decomposition with applications
to real data . . . . . . . . . . . . . . 1479--1497
Dejan \'Cebi\'c and
Nebojsa M. Ralevi\'c Mean-based iterative methods for finding
multiple roots in nonlinear chemistry
problems . . . . . . . . . . . . . . . . 1498--1519
Ivan Gutman Relation between geometric-arithmetic
and arithmetic-geometric indices . . . . 1520--1525
Vladimir R. Rosenfeld and
Yujun Yang Close-to-zero eigenvalues of the rooted
product of graphs . . . . . . . . . . . 1526--1535
Shyam Lal and
Priya Kumari Approximation of functions of Lipschitz
class and solution of Fokker--Planck
equation by two-dimensional Legendre
wavelet operational matrix . . . . . . . 1536--1550
Vladimir R. Rosenfeld The spectrum of the vertex
quadrangulation of a 4-regular toroidal
graph and beyond . . . . . . . . . . . . 1551--1569
Xingyuan Li and
Chia-Liang Lin and
T. E. Simos A new method with improved phase-lag and
stability properties for problems in
quantum chemistry --- an economical case 1571--1602
Gopalapillai Indulal and
Liju Alex and
Ivan Gutman On graphs preserving PI index upon edge
removal . . . . . . . . . . . . . . . . 1603--1609
Swati and
Mandeep Singh and
Karanjeet Singh Uniform Haar wavelet technique with
Newton's method for a kind of derivative
dependent SBVPs . . . . . . . . . . . . 1610--1637
Rajendrasinh H. Parmar and
P. C. Vinodkumar Eigensolution of the Klein--Gordon
equation for modified Yukawa--Kratzer
potential and its applications using
parametric Nikiforov--Uvarov and SUSYQM
method . . . . . . . . . . . . . . . . . 1638--1703
Marina A. Medvedeva and
T. E. Simos An economical two-step method with
improved phase and stability properties
for problems in chemistry . . . . . . . 1704--1737
Zheng Mingliang and
T. E. Simos A new improved economical finite
difference method for problems in
quantum chemistry . . . . . . . . . . . 1738--1766
Xin He and
Heping Zhang Complete forcing numbers of hexagonal
systems . . . . . . . . . . . . . . . . 1767--1784
P. F. Zhuk and
S. O. Karakhim Extreme properties of the initial rate
of the four-stage reaction of enzyme
catalyzed ATP hydrolysis . . . . . . . . 1785--1807
Rebeka Szabó and
Gábor Lente General nucleation-growth type kinetic
models of nanoparticle formation:
possibilities of finding analytical
solutions . . . . . . . . . . . . . . . 1808--1821
N. Flores-Gallegos $q$-Rényi's entropy as a possible measure
of electron correlation . . . . . . . . 1822--1835
G. Swaminathan and
G. Hariharan and
S. Bharatwaja A new spectral collocation method for
solving Bratu-type equations using
Genocchi polynomials . . . . . . . . . . 1837--1850
Ramon Carbó-Dorca and
Sebastián Reyes and
Alfonso Niño Extension of Fermat's last theorem in
Minkowski natural spaces . . . . . . . . 1851--1863
Luca Nanni Solving the Schrödinger equation of an
electron in a periodic crystal potential
through elliptic functions . . . . . . . 1864--1874
Ramon Carbó-Dorca and
Tanmoy Chakraborty Extended Minkowski spaces, zero norms,
and Minkowski hypersurfaces . . . . . . 1875--1879
Maxim A. Medvedev and
T. E. Simos Two-step method with vanished phase-lag
and its derivatives for problems in
quantum chemistry: an economical case 1880--1916
Huseyin Tunc and
Murat Sari A stability preserved time-integration
method for nonlinear
advection--diffusion--reaction processes 1917--1937
Marina A. Medvedeva and
T. E. Simos An economical two-step method with
optimal phase and stability properties
for problems in chemistry . . . . . . . 1938--1975
Pradip Roul and
Trishna Kumari and
V. M. K. Prasad Goura An efficient numerical approach for
solving a general class of nonlinear
singular boundary value problems . . . . 1977--1993
G. Hariharan and
S. Padma Wavelet method for steady state
immobilized enzyme kinetic model: an
operational matrix approach . . . . . . 1994--2008
Pagdame Tiebekabe and
Isma\"\ila Diouf Linear forms in logarithms and the
mathematical method of diophantine
equations: applications in chemistry and
physics . . . . . . . . . . . . . . . . 2009--2020
M. M. Canedo Alonso and
Jaime González Cuadra and
J. L. González-Hernández ANN-MATOPT hybrid algorithm:
determination of kinetic and non-kinetic
parameters in different reaction
mechanisms . . . . . . . . . . . . . . . 2021--2048
Alireza Aghili and
Nadezda Sukhorukova and
Julien Ugon Bivariate rational approximations of the
general temperature integral . . . . . . 2049--2062
David F. Anderson and
Tung D. Nguyen Deficiency zero for random reaction
networks under a stochastic block model
framework . . . . . . . . . . . . . . . 2063--2097
Alain J. Brizard and
Samuel M. Berry Asymptotic limit-cycle analysis of
oscillating chemical reactions . . . . . 2098--2132
Dzevad Belki\'c and
Karen Belki\'c In vivo derivative NMR spectroscopy for
simultaneous improvements of resolution
and signal-to-noise-ratio: Case study,
Glioma . . . . . . . . . . . . . . . . . 2133--2178
Marcin Molski Minimum-uncertainty coherent states of
the hyperbolic and trigonometric
Rosen--Morse oscillators . . . . . . . . 2179--2191
Mariusz Pawlak and
Marcin Stachowiak Analytical angular solutions for the
atom-diatom interaction potential in a
basis set of products of two spherical
harmonics: two approaches . . . . . . . 2193--2205
Pembe Ipek Al and
Zameddin I. Ismailov On the spectral radius of antidiagonal
block operator matrices . . . . . . . . 2206--2217
Dzevad Belki\'c and
Karen Belki\'c High-resolution at 3T for in vivo
derivative NMR spectroscopy in medical
diagnostics of ovarian tumor: exact
quantification by shape estimations . . 2218--2260
Marie Kramer and
Dieter Rautenbach Maximally distance-unbalanced trees . . 2261--2269
Tsuyoshi Egawa A new mathematical formula to link near
equilibrium relaxation kinetics and
conformational selection steps in
enzymatic reactions . . . . . . . . . . 2270--2283
Luca Nanni A new approach to solve the Schrödinger
equation with an anharmonic sextic
potential . . . . . . . . . . . . . . . 2284--2293
Guillaume Dhont and
Patrick Cassam-Chena\"\i and
Frédéric Patras Molien generating functions and
integrity bases for the action of the $
\mathrm {SO}(3) $ and $ \mathrm {O}(3) $
groups on a set of vectors . . . . . . . 2294--2326
Julee Shahni and
Randhir Singh Bernstein and Gegenbauer-wavelet
collocation methods for Bratu-like
equations arising in electrospinning
process . . . . . . . . . . . . . . . . 2327--2343
Xiaoxue Fu and
Ranchao Wu and
Hongxia Liu Spatiotemporal complexity in a diffusive
Brusselator model . . . . . . . . . . . 2344--2367
Francisco M. Fernández and
Javier Garcia Comment on ``Differential transform
method for the solutions to some initial
value problems in chemistry'' . . . . . 2368--2372
Maxim A. Medvedev and
T. E. Simos A phase-fitting singularly P-stable
economical two-step method for problems
in quantum chemistry . . . . . . . . . . 1--48
Nolan Faught and
Mark Kempton and
Adam Knudson A 1-separation formula for the graph
Kemeny constant and Braess edges . . . . 49--69
Marina A. Medvedeva and
T. E. Simos A singularly $P$-stable two-step method
with improved characteristics for
problems in chemistry . . . . . . . . . 70--91
Alexander B. Doktorov Long-term and short-term asymptotes of
reaction rate constants in the presence
of reactivity anisotropy . . . . . . . . 92--127
Pradip Roul and
Trishna Kumari A quartic trigonometric B-spline
collocation method for a general class
of nonlinear singular boundary value
problems . . . . . . . . . . . . . . . . 128--144
Carlos Castro Perelman and
Ramon Carbó-Dorca The Collatz conjecture and the quantum
mechanical harmonic oscillator . . . . . 145--160
Peter J. Knowles The determination of point groups from
imprecise molecular geometries . . . . . 161--171
Jurgita Dabulyte-Bagdonaviciene and
Anatolij Neciporenko and
Aivaras Kareiva Influence of different diffusion rates
of reaction reagents on the synthesis of
yttrium aluminium garnet (YAG) . . . . . 172--183
Chen Li Exact analytical ground state solution
of 1D H$_2^+$ with soft Coulomb
potential . . . . . . . . . . . . . . . 184--194
Matthew D. Johnston Analysis of mass-action systems by split
network translation . . . . . . . . . . 195--218
Zahari Zlatev and
Ivan Dimov and
Ágnes Havasi Efficient implementation of advanced
Richardson Extrapolation in an
atmospheric chemical scheme . . . . . . 219--238
N. Flores-Gallegos Rényi's divergence as a chemical
similarity criterion . . . . . . . . . . 239--254
Francisco M. Fernández Comment on ``He-Laplace variational
iteration method for solving the
nonlinear equations arising in chemical
kinetics and population dynamics'' . . . 255--259
Francisco M. Fernández Comment on ``A new approach to solve the
Schrödinger equation with an anharmonic
sextic potential'' . . . . . . . . . . . 261--266
Zs. É. Mihálka and
M. Nooijen and
P. R. Surján The $ \gamma $ function in quantum
theory II. Mathematical challenges and
paradoxa . . . . . . . . . . . . . . . . 267--282
Ramon Carbó-Dorca Shadows' hypercube, vector spaces, and
non-linear optimization of QSPR
procedures . . . . . . . . . . . . . . . 283--310
Marina A. Medvedeva and
T. E. Simos A two-step method singularly P-stable
with improved properties for problems in
quantum chemistry . . . . . . . . . . . 311--336
Yan Zhao and
Yanying Wang and
Huiyun Han Topological data analysis for the energy
and stability of endohedral
metallofullerenes . . . . . . . . . . . 337--352
Ramon Carbó-Dorca Determination of unknown molecular
properties in molecular spaces . . . . . 353--359
Varsha Kumari and
Tanupriya Singh and
Tanmoy Chakraborty Atomic electronegativity based on
hardness and floating spherical Gaussian
orbital approach . . . . . . . . . . . . 360--372
Dzevad Belki\'c and
Karen Belki\'c In vitro proton magnetic resonance
spectroscopy at 14T for benign and
malignant ovary: Part I, signal
processing by the nonparametric fast Padé
transform . . . . . . . . . . . . . . . 373--416
Jakub Vasícek Symmetry nonintegrability for extended $
K(m, n, p) $ equation . . . . . . . . . 417--422
Abdelouahed Kouibia and
Miguel Pasadas Reconstruction approximating method by
biquadratic splines of offset surfaces
holes . . . . . . . . . . . . . . . . . 423--439
Ramon Carbó-Dorca and
Debraj Nath Average energy and quantum similarity of
a time dependent quantum system subject
to Pöschl--Teller potential . . . . . . . 1--21
Alex Elías-Zúñiga and
Oscar Martínez-Romero and
Luis Manuel Palacios-Pineda Fractal equation of motion of a
non-Gaussian polymer chain:
investigating its dynamic fractal
response using an ancient Chinese
algorithm . . . . . . . . . . . . . . . 461--473
Dmitry Generalov and
Ekaterina Tsvetova and
T. E. Simos A two-step singularly P-stable method
with high phase and large stability
properties for problems in chemistry . . 475--501
Vladimir R. Rosenfeld The inertia and energy gap of a
vertex-decorated graph with identically
weighted `internal' edges and beyond . . 502--513
Pradip Roul and
V. M. K. Prasad Goura A fast numerical scheme for solving
singular boundary value problems arising
in various physical models . . . . . . . 514--541
Haoyu Lin and
Heng Zhang and
Shuya Liu On the HOMFLY polynomials of even
trigonal bipyramid links . . . . . . . . 542--554
Francisco M. Fernández The rotating harmonic oscillator
revisited . . . . . . . . . . . . . . . 555--561
Adelaida O. Conza and
Álvaro L. de Bortoli Modeling and simulation of diffusion
flames of H$_2$ and methyl formate using
the REDIM method . . . . . . . . . . . . 562--580
Ramon Carbó-Dorca A na\"\ive HMO study of the Casimir
effect . . . . . . . . . . . . . . . . . 581--585
R. Murugan Approximate solutions to the response
time problems of transcription
autoregulatory gene networks . . . . . . 586--604
Guo-Hua Sun and
Qian Dong and
Shi-Hai Dong Exact solutions of an asymmetric double
well potential . . . . . . . . . . . . . 605--612
Hirohiko Houjou and
Masataka Seshimo Formulation of a phonon band calculation
for molecular crystals using a
coarse-grained coordinate approach under
periodic boundary conditions . . . . . . 613--636
Chia-Liang Lin and
T. E. Simos A multistep conditionally P-stable
method with phase properties of high
order for problems in quantum chemistry 637--665
Xin He and
Heping Zhang Complete forcing numbers of hexagonal
systems II . . . . . . . . . . . . . . . 666--680
Giorgio Celebre Chiral symmetry breaking: Frank model
for the evolution of homochirality
described by population dynamics . . . . 681--694
Jessie Abraham and
Micheal Arockiaraj and
Krishnan Balasubramanian Graph entropies, enumeration of
circuits, walks and topological
properties of three classes of
isoreticular metal organic frameworks 695--732
P. Amrutha and
T. Bakkyaraj and
T. Geetha Induced representations of Dihedral
groups ($ D_n $) from its subgroups and
to the Symmetric groups ($ S_n $):
Applications to Nanotubes, Gel'fand
states Tableaus and Spectroscopy . . . . 733--751
Suyu Mei A machine learning framework for
predicting synergistic and antagonistic
drug combinatorial efficacy . . . . . . 752--769
Hechao Liu and
Ivan Gutman and
Yufei Huang Sombor index: review of extremal results
and bounds . . . . . . . . . . . . . . . 771--798
Bryan S. Hernandez and
Eduardo R. Mendoza Weakly reversible CF-decompositions of
chemical kinetic systems . . . . . . . . 799--829
Supriya Chatterjee On the exact revival of Morse oscillator
wave packets . . . . . . . . . . . . . . 830--840
Azimberdy Besya and
Shodhan Rao The total quasi-steady-state for
multiple alternative substrate reactions 841--861
M. Archibald and
S. Currie and
M. Nowaczyk Locating a double vacancy or
Stone--Wales point defect on a hexagonal
quantum grid . . . . . . . . . . . . . . 862--873
Vladimir R. Rosenfeld On using Brandt groupoids in
physicochemical research . . . . . . . . 874--890
Manuja Kothiyal and
Santosh Kumar and
N. Sukumar Investigation of chemical space networks
using graph measures and random matrix
theory . . . . . . . . . . . . . . . . . 891--914
Youyang Yuan and
Hui Lv and
Qiang Zhang Molecular device design based on
chemical reaction networks: state
feedback controller, static pre-filter,
addition gate control system and
full-dimensional state observer . . . . 915--935
Marina A. Medvedeva and
T. E. Simos A multistep method with optimal phase
and stability properties for problems in
quantum chemistry . . . . . . . . . . . 937--968
Daniel Huang and
Chong Teng and
Jean-Baptiste Tristan mad-GP: automatic differentiation of
Gaussian processes for molecules and
materials . . . . . . . . . . . . . . . 969--1000
Gábor Szederkényi and
Bernadett Ács and
Mihály A. Vághy Persistence and stability of a class of
kinetic compartmental models . . . . . . 1001--1020
Jesse Geneson and
Shen-Fu Tsai Peripherality in networks: theory and
applications . . . . . . . . . . . . . . 1021--1079
Wonsang Chung and
Yeounju Kim and
Jeongmin Kwon Laplace transform method in one
dimensional quantum mechanics on the
semi infinite axis . . . . . . . . . . . 1080--1088
Debraj Nath and
Ramon Carbó-Dorca Analysis of solutions of time-dependent
Schrödinger equation of a particle
trapped in a spherical box . . . . . . . 1089--1106
Rusen Kaya and
Hasan Taseli A Rayleigh--Ritz Method for Numerical
Solutions of Linear Fredholm Integral
Equations of the Second Kind . . . . . . 1107--1129
Bholanath Mandal and
Douglas J. Klein Dendrimer eigen-characteristics . . . . 1131--1162
Takahiro Nishiyama Rod-packing arrangements of invariant
tori in solenoidal vector fields with
cubic symmetries . . . . . . . . . . . . 1163--1199
Dzevad Belki\'c and
Karen Belki\'c In vitro proton magnetic resonance
spectroscopy at 14T for benign and
malignant ovary: Part II, Signal
processing by the parametric fast Padé
transform . . . . . . . . . . . . . . . 1200--1271
Adán Serna-Reyes and
Jorge E. Mac\'ìas-D\'ìaz and
Armando Gallegos and
Nuria Reguera CMMSE: analysis and comparison of some
numerical methods to solve a nonlinear
fractional Gross--Pitaevskii system . . 1272--1286
Péter Lévay Special entangled fermionic systems and
exceptional symmetries . . . . . . . . . 1287--1313
Komal Deswal and
Devendra Kumar and
J. Vigo-Aguiar Three-dimensional Haar wavelet method
for singularly perturbed elliptic
boundary value problems on non-uniform
meshes . . . . . . . . . . . . . . . . . 1314--1336
Richard M. Slevinsky and
Hassan Safouhi Compact formulae for three-center
nuclear attraction integrals over
exponential type functions . . . . . . . 1337--1355
Kartikay Khari and
Vivek Kumar An efficient numerical technique for
solving nonlinear singularly perturbed
reaction diffusion problem . . . . . . . 1356--1382
Maxim A. Medvedev and
T. E. Simos A phase-fitting and first derivative
phase-fitting singularly $P$-stable
economical two-step method for problems
in quantum chemistry . . . . . . . . . . 1383--1404
N. Flores-Gallegos On the information balance in a simple
chemical process . . . . . . . . . . . . 1405--1421
Humberto G. Laguna and
Saúl J. C. Salazar and
Robin P. Sagar Information theoretical statistical
discrimination measures for electronic
densities . . . . . . . . . . . . . . . 1422--1444
Taisia Miroshnichenko and
Vladimir Gubernov and
Sergey Minaev and
Andrey Polezhaev Thermal interaction in two-layered solid
fuel system . . . . . . . . . . . . . . 1445--1460
Taisia Miroshnichenko and
Vladimir Gubernov and
Sergey Minaev and
Andrey Polezhaev Correction to: Thermal interaction in
two-layered solid fuel system . . . . . 1461--1461
Saurabh Kumar and
Vikas Gupta and
J. F. Gómez-Aguilar An efficient operational matrix
technique to solve the fractional order
non-local boundary value problems . . . 1463--1479
Bin Sun and
Chia-Liang Lin and
T. E. Simos A phase-fitting, first and second
derivatives phase-fitting singularly
$P$-stable economical two-step method
for problems in chemistry . . . . . . . 1480--1504
Saloni and
Dimple Kumari and
Hiteshi Tandon and
Mart\'ìn Labarca and
Tanmoy Chakraborty Computation of atomic electronegativity
values using atomic and covalent
potential: a FSGO based study . . . . . 1505--1520
Dejan \'Cebi\'c and
Nebojsa M. Ralevi\'c An efficient class of optimal
sixteenth-order root-finding methods and
their basins of attraction . . . . . . . 1521--1541
Felipe Poulsen and
Thorsten Hansen and
Matthew G. Reuter Predicting slow relaxation timescales in
open quantum systems . . . . . . . . . . 1542--1554
José Carlos García-Merino and
Carmen Calvo-Jurado and
Enrique García-Macías Surrogate modeling of the effective
elastic properties of spherical
particle-reinforced composite materials 1555--1570
Krishnan Balasubramanian and
Ramon Carbó-Dorca Three conjectures on extended twin
primes and the existence of isoboolean
and singular primes inspired by
relativistic quantum computing . . . . . 1571--1583
Pradip Roul A novel approach for solving nonlinear
singular boundary value problems arising
in various physical models . . . . . . . 1584--1609
Genyuan Li Moment independent uncertainty
importance measure for stochastic
systems based on Gaussian process . . . 1610--1631
Chia-Liang Lin and
T. E. Simos A phase-fitting, first, second and third
derivatives phase-fitting singularly
$P$-stable economical two-step method
for problems in quantum chemistry . . . 1632--1657
Ji-Teng Jia and
Jie Wang and
Ting-Feng Yuan and
Kai-Kai Zhang and
Bao-Ming Zhong An incomplete block-diagonalization
approach for evaluating the determinants
of bordered k -tridiagonal matrices . . 1658--1673
Jan Turulski On self-similar chemical structures,
once again . . . . . . . . . . . . . . . 1674--1694
Ji-Teng Jia and
Jie Wang and
Qi He and
Yu-Cong Yan A division-free algorithm for
numerically evaluating the determinant
of a specific quasi-tridiagonal matrix 1695--1706
Jean-David Moisset and
Laurie Carrier and
Paul Andrew Johnson Pertubative corrections for
Hartree--Fock-like algebraic Bethe
ansatz analogue . . . . . . . . . . . . 1707--1724
Yue Chan and
Ruidi Song and
Rumiao Lin and
Daoju Cai and
Shern-Long Lee Time-dependent Langevin modeling and
Monte--Carlo simulations of diffusion in
one-dimensional ion channels . . . . . . 1725--1738
B. Apagyi Determination of $ \alpha $--$ \alpha $
interaction from experiment . . . . . . 1739--1749
Tomass Andersons and
Mathias Sawall and
Klaus Neymeyr Analytical enclosure of the set of
solutions of the three-species
multivariate curve resolution problem 1750--1780
Anna Ka\'zmierczak and
Aleksandra Orpel Positive solutions to the nonlinear
reactor model by variational iteration
method . . . . . . . . . . . . . . . . . 1781--1799
Caio César Ferreira Florindo and
Christina Papenfuss and
Adalberto Bono Maurizio Sacchi Bassi On the description of the microdomains
within carbon fiber precursory mesophase
pitch: a mesoscopic continuum approach 1800--1818
Debraj Nath Study of uncertainty, average energy,
and thermodynamic quantities of the time
dependent quantum system . . . . . . . . 1819--1839
N. Flores-Gallegos A possible generalization Shannon's
entropy using $q$-calculus . . . . . . . 1840--1853
Walter Carballosa and
Ana Granados and
José Antonio Méndez Bermúdez and
Domingo Pestana and
Ana Portilla Computational properties of the
arithmetic--geometric index . . . . . . 1854--1871
Satpal Singh and
Devendra Kumar Spline-based parameter-uniform scheme
for fourth-order singularly perturbed
differential equations . . . . . . . . . 1872--1902
C. J. Bradly and
A. L. Owczarek Critical scaling of lattice polymers
confined to a box without endpoint
restriction . . . . . . . . . . . . . . 1903--1920
Homero G. Díaz-Marín and
Francisco J. López-Hernández and
Osvaldo Osuna Global dynamics of solutions for enzyme
catalysed models with almost periodic
oscillatory input . . . . . . . . . . . 1921--1929
Kaushal R. Purohit and
Rajendrasinh H. Parmar and
Ajay Kumar Rai Solution of the modified Yukawa--Kratzer
potential under influence of the
external fields and its thermodynamic
properties . . . . . . . . . . . . . . . 1930--1982
Qingfei Song and
Xingyu Zhang and
Zekai Miao and
Qiuyu Zhang and
Qingyong Meng Unified Regression Model in Fitting
Potential Energy Surfaces for Quantum
Dynamics . . . . . . . . . . . . . . . . 1983--2012
Howon Choi and
Hyoungjun Kim and
Sungjong No Chirality for simple graphs of size up
to 12 . . . . . . . . . . . . . . . . . 2013--2028
Archna Kumari and
V. K. Kukreja Shishkin mesh based septic Hermite
interpolation algorithm for
time-dependent singularly perturbed
convection--diffusion models . . . . . . 2029--2053
Diksha Tiwari and
Amit K. Verma and
Carlo Cattani Wavelet solution of a strongly nonlinear
Lane--Emden equation . . . . . . . . . . 2054--2080
Akbar Ali and
Boris Furtula and
Izudin Red\vzepovi\'c and
Ivan Gutman Atom-bond sum-connectivity index . . . . 2081--2093
Chia-Liang Lin and
T. E. Simos A Phase-Fitting Singularly $P$-Stable
Cost-Effective Two-Step Method for
Solving Chemistry Problems . . . . . . . 2094--2124
Jacobo Baldonedo and
José R. Fernández and
Abraham Segade and
Sof\'ìa Suárez CMMSE: numerical analysis of a chemical
targeting model . . . . . . . . . . . . 2125--2138
Francisco M. Fernández The truncated Coulomb potential
revisited . . . . . . . . . . . . . . . 1--6
Sergei Manzhos and
Manabu Ihara Optimization of hyperparameters of
Gaussian process regression with the
help of a low-order high-dimensional
model representation: application to a
potential energy surface . . . . . . . . 7--20
Renu Choudhary and
Devendra Kumar and
Satpal Singh Second-order convergent scheme for
time-fractional partial differential
equations with a delay in time . . . . . 21--46
Abhishek Kumar Singh and
Mani Mehra Difference methods for stochastic space
fractional diffusion equation driven by
additive space-time white noise via
Wong--Zakai approximation . . . . . . . 47--74
Hira Soomro and
Nooraini Zainuddin and
Hanita Daud and
Joshua Sunday and
Noraini Jamaludin and
Abdullah Abdullah and
Apriyanto Mulono and
Evizal Abdul Kadir 3-Point block backward differentiation
formula with an off-step point for the
solutions of stiff chemical reaction
problems . . . . . . . . . . . . . . . . 75--97
Fiza Zafar and
Alicia Cordero and
Ifra Ashraf and
Juan R. Torregrosa An optimal eighth order derivative free
multiple root finding numerical method
and applications to chemistry . . . . . 98--124
S. Sáez On the modified generalized
multidimensional KP equation in plasma
physics and fluid dynamics in $ (3 + 1)
$ dimensions . . . . . . . . . . . . . . 125--143
Krishnan Balasubramanian Orthogonal polynomials through complex
matrix graph theory . . . . . . . . . . 144--165
Mengxin Chen and
Tian Wang Qualitative analysis and Hopf
bifurcation of a generalized
Lengyel--Epstein model . . . . . . . . . 166--192
Gerardo Gonzalez and
S. A. Alexander and
R. L. Coldwell Relativistic decay rates of one-electron
atoms . . . . . . . . . . . . . . . . . 193--218
Divya Raghavan and
J. F. Gómez-Aguilar and
N. Sukavanam Analytical approach of Hilfer fractional
order differential equations using
iterative Laplace transform method . . . 219--241
Rufus Boyack and
Asadullah Bhuiyan and
Aneca Su and
Frank Marsiglio The bound-state solutions of the
one-dimensional pseudoharmonic
oscillator . . . . . . . . . . . . . . . 242--276
Imre Varga Semiclassical and thermal phase space
entropies measuring complexity . . . . . 277--287
I. Aldazabal and
I. Nagy Sudden excitations of harmonic normal
modes . . . . . . . . . . . . . . . . . 288--295
Á. Nagy Phase-space Rényi entropy, complexity and
thermodynamic picture of density
functional theory . . . . . . . . . . . 296--304
Anders Hutcheson and
Ida-Marie Hòyvik Convergence of the electronic density
for a target region in cluster models of
a NH$_3$ molecular crystal . . . . . . . 305--321
Masato Kobayashi and
Yuta Oba and
Tomoko Akama and
Tetsuya Taketsugu Practical electronic ground- and
excited-state calculation method for
lanthanide complexes based on frozen
core potential approximation to $ 4 f $
electrons . . . . . . . . . . . . . . . 322--334
László Udvardi and
István László Topological charges of fullerenes . . . 335--342
Stig Rune Jensen and
Antoine Durdek and
Magnar Bjòrgve and
Peter Wind and
Tor Flå and
Luca Frediani Kinetic energy-free Hartree--Fock
equations: an integral formulation . . . 343--361
Mihály Máté and
Klára Petrov and
Szilárd Szalay and
Örs Legeza Compressing multireference character of
wave functions via fermionic mode
optimization . . . . . . . . . . . . . . 362--375
Orsolya Anna Pipek and
István Csabai A revised multi-tissue, multi-platform
epigenetic clock model for methylation
array data . . . . . . . . . . . . . . . 376--388
Yupeng Qin and
Zhen Wang and
Li Zou Analytical properties and solutions of a
modified Lindemann mechanism with three
reaction rate constants . . . . . . . . 389--401
Alexei M. Frolov Photodetachment of the outer-most
electron(s) in few-electron atomic
systems. Variational principle for the
cross sections . . . . . . . . . . . . . 402--434
Debraj Nath and
Ramon Carbó-Dorca Quantum similarity index and Rényi
complexity ratio of Kratzer type
potential and compared with that of
inverse square and Coulomb type
potentials . . . . . . . . . . . . . . . 435--454
Bin Sun and
Chia-Liang Lin and
T. E. Simos Solution to quantum chemistry problems
using a phase-fitting, singularly
$P$-stable, cost-effective two-step
approach with disappearing phase-lag
derivatives up to order 5 . . . . . . . 455--489
Tianhao Gui and
Hongwei Yang Application of Euler--Newton homotopy
method for azeotrope prediction in
vacuum distillation . . . . . . . . . . 490--503
Cameron Beevers and
Samantha Francis and
Alberto Roldan Symmetry analysis of irregular objects 504--519
Josephin Giacomini and
Pierluigi Maponi and
Alessia Perticarini CMMSE: a reduced percolation model for
espresso coffee . . . . . . . . . . . . 520--538
Biswajit Pandit and
Mukesh Kumar Rawani and
Amit Kumar Verma and
Carlo Cattani Numerical approximation of higher order
singular boundary value problem by using
Haar functions . . . . . . . . . . . . . 539--568
Dzevad Belki\'c and
Karen Belki\'c Inverse problem for reconstruction of
components from derivative envelope in
ovarian MRS: Citrate quartet as a cancer
biomarker with considerably decreased
levels in malignant vs benign samples 569--599
Juan M. Bello-Rivas and
Anastasia Georgiou and
John Guckenheimer and
Ioannis G. Kevrekidis Staying the course: iteratively locating
equilibria of dynamical systems on
Riemannian manifolds defined by
point-clouds . . . . . . . . . . . . . . 600--629
Bryan S. Hernandez and
Eduardo R. Mendoza Positive equilibria of power law
kinetics on networks with independent
linkage classes . . . . . . . . . . . . 630--651
Kwaku Opoku-Ameyaw and
Celia Nunes and
Manuel L. Esquivel and
João T. Mexia CMMSE: a nonparametric test for grouping
factor levels: an application to cocoa
breeding experiments in acidic soils . . 652--672
Higinio Ramos and
Mufutau Ajani Rufai A new one-step method with three
intermediate points in a variable
step-size mode for stiff differential
systems . . . . . . . . . . . . . . . . 673--688
Hirokazu Komatsu and
Hiroshi Yokota Stability analysis for Butlerov chemical
reaction in batch reactor . . . . . . . 689--711
N. Flores-Gallegos An approach to local electron energy in
atoms through Rényi's entropy . . . . . . 712--722
N. Flores-Gallegos A close-up to the bond-breaking and
bond-forming using information theory 723--735
Francisco I. Chicharro and
Neus Garrido and
Julissa H. Jerezano and
Daniel Pérez-Palau Family of fourth-order optimal classes
for solving multiple-root nonlinear
equations . . . . . . . . . . . . . . . 736--760
Anurag Kaur and
V. Kanwar and
Higinio Ramos An efficient algorithm combining an
optimized hybrid block method and the
differential quadrature method for
solving Hunter--Saxton equation . . . . 761--776
Dzevad Belki\'c High-energy two-electron transfer in
ion-atom collisions . . . . . . . . . . 777--804
Dzevad Belki\'c Correction to: High-energy two-electron
transfer in ion-atom collisions . . . . 805--805
Diego Frezzato Intrinsic timing in classical master
equation dynamics from an extended
quadratic format of the evolution law 806--834
Debraj Nath and
Amlan K. Roy Energy and information-entropic measures
of Hulthén potential in $D$ dimension by
a new approximation to centrifugal term 835--858
Sambanthan Gurunathan and
Thangaraj Yogalakshmi and
Krishnan Balasubramanian Topological characterization of
statistically clustered networks for
molecular similarity analysis . . . . . 859--876
Xin Huang and
Li Xia A novel wavelength interval selection
based on split regularized regression
for spectroscopic data . . . . . . . . . 877--892
Francisco M. Fernández Comment on ``Semi-exact solutions of
sextic potential plus a centrifugal
term'' . . . . . . . . . . . . . . . . . 893--895
Noel T. Fortun and
Eduardo R. Mendoza Comparative analysis of carbon cycle
models via kinetic representations . . . 896--932
Walter Carballosa and
Yamilet Quintana and
José M. Rodr\'ìguez and
José M. Sigarreta Exponential topological indices: optimal
inequalities and applications . . . . . 933--949
Geetan Manchanda and
Gunjan Khurana and
R. K. Mohanty Super-stable spline-in-tension numerical
method of order three(four) for the
second order nonlinear IVPs . . . . . . 950--974
Alexander B. Doktorov Diffusion-influenced reactions in the
presence of reactivity anisotropy as
spots at the poles of a rigid sphere . . 975--1003
Takuya Yamano Inequality-induced similarity measures
for radial electronic probability
densities in hydrogenic atoms . . . . . 1004--1015
Ramon Carbó-Dorca Quantum similarity and QSPR in
Euclidean-, and Minkowskian--Banach
spaces . . . . . . . . . . . . . . . . . 1016--1035
Yong Wang and
Xu Zhou and
Weihua Jiang and
Liangping Qi Turing instability and pattern formation
in a diffusive Sel'kov--Schnakenberg
system . . . . . . . . . . . . . . . . . 1036--1062
Zohreh Eskandari and
R. Khoshsiar Ghaziani and
Zakieh Avazzadeh and
Bo Li Codimension-2 bifurcations on the curve
of the Neimark--Sacker bifurcation for a
discrete-time chemical model . . . . . . 1063--1076
Shinsaku Fujita Stereoisograms for three-membered
heterocycles: IV. Half-size-subgroup
method for type-itemized enumeration of
oxiranes under an \em RS-stereoisomeric
group . . . . . . . . . . . . . . . . . 1077--1111
Shinsaku Fujita Stereoisograms for three-membered
heterocycles: V. Factor-group method for
type-itemized enumeration of oxiranes
under an \em RS-stereoisomeric group . . 1112--1142
Arpita Poddar and
Ranita Pal and
Chunying Rong and
Pratim Kumar Chattaraj A conceptual DFT and
information-theoretic approach towards
QSPR modeling in polychlorobiphenyls . . 1143--1164
R. K. Mohanty and
Divya Sharma A new 2-level compact off-step implicit
method in exponential form for the
solution of fourth order nonlinear
parabolic equations . . . . . . . . . . 1165--1204
Yunmei Liu and
Zejie Tian and
Hui Li and
Zhenhua Liu and
Lei Shi and
Lingyan Yang 3D quantitative structure-activity
relationships study on anti-gastric
cancer of chrysin derivatives . . . . . 1205--1216
Edil D. Molina and
José M. Rodr\'ìguez and
José L. Sánchez and
José M. Sigarreta Inverse degree index: exponential
extension and applications . . . . . . . 1217--1237
Ching-Wan Lam Enumeration of constitutional isomers of
methyl alkanes by means of alkyl
biradicals: equivalence of odd and even
isomer series of symmetrical methyl
alkanes . . . . . . . . . . . . . . . . 1239--1247
Steffen Arnrich and
Grit Kalies A natural regularization of the
adsorption integral equation with
Langmuir-kernel . . . . . . . . . . . . 1248--1274
Ji-Teng Jia and
Fu-Rong Wang A cost-efficient numerical algorithm for
the determinants of heptadiagonal
matrices with Toeplitz structure . . . . 1275--1291
Paul Bracken A mathematical investigation of
Landauer's principle . . . . . . . . . . 1292--1300
S. B. Doma and
A. A. Gohar and
M. S. Younes Analytical Solutions of the Molecular
Kratzer--Feus potential by means of the
Nikiforov--Uvarov Method . . . . . . . . 1301--1312
Satpal Singh and
Devendra Kumar and
J. Vigo-Aguiar A robust numerical technique for weakly
coupled system of parabolic singularly
perturbed reaction-diffusion equations 1313--1350
Shinsaku Fujita Stereoisograms for three-membered
heterocycles: V. Factor-group method for
type-itemized enumeration of oxiranes
under an \em RS-stereoisomeric group . . 1351--1382
Debraj Nath and
Ramon Carbó-Dorca Information-theoretic spreading measures
of a particle confined in a 3D infinite
spherical well . . . . . . . . . . . . . 1383--1402
Burhan Yildiz and
Cem Kaanoglu and
Vali Bashiry Shape analysis of an axisymmetric
pendant drop using minimization of free
energy . . . . . . . . . . . . . . . . . 1403--1413
Chia-Liang Lin and
T. E. Simos Phase-fitting, singularly $P$-stable,
cost-effective two-step approach to
solving problems in quantum chemistry
with vanishing phase-lag derivatives up
to order 6 . . . . . . . . . . . . . . . 1414--1452
N. Flores-Gallegos Fermi--Dirac entropy as a measure of
electron interactions . . . . . . . . . 1453--1461
Kalpesh M. Popat and
Kunal R. Shingala Some new results on energy of graphs
with self loops . . . . . . . . . . . . 1462--1469
Krishnan Balasubramanian and
Ernest R. Davidson Rational approximations to pie:
transcendental $ \pi $ and Euler's
Constant $e$ . . . . . . . . . . . . . . 1471--1476
S. Govardhan and
S. Roy and
Krishnan Balasubramanian and
S. Prabhu Topological indices and entropies of
triangular and rhomboidal tessellations
of kekulenes with applications to NMR
and ESR spectroscopies . . . . . . . . . 1477--1490
Debraj Nath and
Amlan K. Roy Average energy and Shannon entropy of a
confined harmonic oscillator in a
time-dependent moving boundary . . . . . 1491--1503
Ji-Teng Jia and
Fu-Rong Wang On the efficient and accurate
determinant evaluation of periodic
tridiagonal Toeplitz matrices . . . . . 1504--1521
Guoyong Mao and
Runzhan Liu and
Ning Zhang Similarity analysis of chemical elements
based on compounds network . . . . . . . 1522--1531
N. Flores-Gallegos On the information obtained using
Shannon's entropy through spin density 1532--1544
Chia-Liang Lin and
T. E. Simos Highly efficient, singularly P-stable,
and low-cost phase-fitting two-step
method of 14th order for problems in
chemistry . . . . . . . . . . . . . . . 1545--1569
Krishnan Balasubramanian Characteristic polynomials,
spectral-based Riemann-Zeta functions
and entropy indices of $n$-dimensional
hypercubes . . . . . . . . . . . . . . . 1570--1591
Sandi Klavzar and
Gasper Domen Romih The cut method on hypergraphs for the
Wiener index . . . . . . . . . . . . . . 1592--1603
Phumlani Dlamini and
James Malele and
Simphiwe Simelane Solving singular boundary value problems
using higher-order compact finite
difference schemes with a novel
higher-order implementation of Robin
boundary conditions . . . . . . . . . . 1604--1632
Micheal Arockiaraj and
Joseph Jency and
Shagufa Mushtaq and
Arul Jeya Shalini and
Krishnan Balasubramanian Covalent organic frameworks: topological
characterizations, spectral patterns and
graph entropies . . . . . . . . . . . . 1633--1664
Alejandro Morales-Bayuelo A possible way to quantify the philicity
using molecular quantum similarity and
chemical reactivity indices . . . . . . 1665--1671
M. Coskun and
M. Ertürk Applicability of noninteger Bessel type
orbital basis sets: numerical and
analytical approaches . . . . . . . . . 1672--1683
Shi-Hai Dong and
Guo-Hua Sun Exact solutions of the Schrödinger
equation with a complex periodic
potential . . . . . . . . . . . . . . . 1684--1695
Jayanta Paul and
Debdulal Ghosh and
Jitendra Kumar Accurate and efficient flux-corrected
finite volume approximation for the
fragmentation problem . . . . . . . . . 1696--1716
Pratim Kumar Chattaraj and
Ranita Pal A modified cusp condition for the single
density equations of DFT and
orbital-free DFT for atoms . . . . . . . 1717--1725
N. Flores-Gallegos and
L. Flores-Gómez An approach to chemical hardness through
Shannon's entropy . . . . . . . . . . . 1726--1738
Ricardo Vivas-Reyes and
Oscar Martínez-Santiago and
Yovani Marrero-Ponce Graph derivative indices interpretation
from the quantum mechanics perspective 1739--1757
P. F. Zhuk and
S. O. Karakhim Two different types of kinetics, where
the initial rate increases faster or
slower than the reactant concentration,
can coexist on bell-shaped kinetic
dependencies . . . . . . . . . . . . . . 1758--1796
Wei Bao and
Chia-Liang Lin and
Bin Sun and
T. E. Simos Two-step, fourteenth-order,
phase-fitting procedure with high
efficiency and minimal cost for chemical
problems . . . . . . . . . . . . . . . . 1797--1823
Ruchi Jha and
Shanti Gopal Patra and
Himangshu Mondal and
Pratim Kumar Chattaraj Theoretical understanding of
mechanochemical (ball-milling) synthesis
of thioethers: a CDFT approach . . . . . 1825--1841
Pradip Roul and
V. M. K. Prasad Goura and
Ravi Agarwal An optimal computational method for a
general class of nonlinear boundary
value problems . . . . . . . . . . . . . 1842--1878
Francisco M. Fernández Extremely broken generalized $ \mathcal
{PT} $ symmetry . . . . . . . . . . . . 1879--1887
Marina A. Medvedeva and
T. E. Simos Solution of quantum chemical problems by
a very effective and relatively
inexpensive two-step, fourteenth-order,
phase-fitting procedure . . . . . . . . 1888--1915
Ramon Carbó-Dorca and
Debraj Nath A study of Fermionic Cooper pairs . . . 1916--1923
Dimple Kumari and
Saloni Saloni and
Mart\'ìn Labarca and
Tanmoy Chakraborty Application of Floating Spherical
Gaussian Orbital approach in redefining
the atomic periodic descriptor . . . . . 1924--1935
Dzevad Belki\'c and
Karen Belki\'c Derivative shape estimations with
resolved overlapped peaks and reduced
noise for time signals encoded by NMR
spectroscopy with and without water
suppression . . . . . . . . . . . . . . 1936--1966
Gustavo A. Arteca Interpretation of covolume in an
extension of the Redlich--Kwong equation
of state for real gases . . . . . . . . 1967--1979
Tomislav Plesa and
Alexander Dack and
Thomas E. Ouldridge Integral feedback in synthetic biology:
negative-equilibrium catastrophe . . . . 1980--2018
Dzevad Belki\'c Various mechanisms for double capture
from helium targets by alpha particles 2019--2044
Yu Du and
Chia-Liang Lin and
Bin Sun and
T. E. Simos Solution of quantum chemical problems
using an extremely successful and
reasonably cost two-step,
fourteenth-order phase-fitting approach 2045--2078
Malkesh Singh and
Sunny Kumar Sharma and
Vijay Kumar Bhat On mixed metric dimension of crystal
cubic carbon structure . . . . . . . . . 2079--2097
Shivam Srivastava and
Anjani K. Pandey and
Chandra K. Dixit Theoretical prediction for thermoelastic
properties of carbon nanotubes (CNTs) at
different pressure or compression using
equation of states . . . . . . . . . . . 2098--2104
Bryan S. Hernandez and
Kaitlyn Deen E. Buendicho A network-based parametrization of
positive steady states of power-law
kinetic systems . . . . . . . . . . . . 2105--2122
R. K. Mohanty Third (fourth) order accurate two-step
super-stable cubic spline polynomial
approximation for the second order
non-linear initial-value problems . . . 2123--2145
Pradip Roul and
V. M. K. Prasad Goura and
Ravi Agarwal A high-order compact finite difference
scheme and its analysis for the
time-fractional diffusion equation . . . 2146--2175
Sonia Yadav and
Sukhjit Singh Global convergence domains for an
efficient fifth order iterative scheme 2176--2191
Péter Surján and
Ágnes Szabados Editorial to the special issue of the
\booktitleJournal of Mathematical
Chemistry ``In Memoriam János Pipek'' . . 1--2
Marcin Molski Improved energy formula for highly
excited vibrational states of
Kratzer--Fues oscillator . . . . . . . . 3--23
G. Manohara and
S. Kumbinarasaiah Numerical solution of some stiff systems
arising in chemistry via Taylor wavelet
collocation method . . . . . . . . . . . 24--61
N. Flores-Gallegos and
Alejandro Morales-Bayuelo An analysis of the torquoselectivity
effect in a ring-opening reaction
through Fermi--Dirac's entropy:
revealing the origin of the
stereoselectivity. . . . . . . . . . . . 62--72
Sohan Lal and
Vijay Kumar Bhat and
Sahil Sharma Topological indices and graph entropies
for carbon nanotube Y-junctions . . . . 73--108
Munish Kansal and
Litika Rani An adaptive Steffensen-like families for
solving nonlinear systems using frozen
divided differences . . . . . . . . . . 109--144
Renu Choudhary and
Devendra Kumar Collocation-based numerical simulation
of fractional order Allen--Cahn equation 145--168
Yihuan Sun and
Shanshan Chen Hopf bifurcation and periodic solutions
in a coupled Brusselator model of
chemical reactions . . . . . . . . . . . 169--197
Munish Kansal and
Himani Sharma Analysis of optimal iterative methods
from a dynamical point of view by
studying their stability properties . . 198--221
Patrick Cassam-Chena\"\i A conjecture on antisymmetrized geminal
power wavefunctions . . . . . . . . . . 222--227
Edil D. Molina and
José M. Rodríguez and
José L. Sánchez and
José M. Sigarreta Applications of the inverse degree index
to molecular structures . . . . . . . . 228--249
J. A. Méndez-Bermúdez and
Rosalio Reyes and
José M. Sigarreta and
María Villeta On the variable inverse sum deg index:
theory and applications . . . . . . . . 250--268
Anjani K. Pandey and
Chandra K. Dixit and
Shivam Srivastava Theoretical model for the prediction of
lattice energy of diatomic metal halides 269--274
Juan C. Morales and
Carlos A. Arango Geometric-algebraic approach to aqueous
solutions of diprotic acids and its
buffer mixtures . . . . . . . . . . . . 275--299
N. Flores-Gallegos and
O. G-Damián An approach to Hammond's principle
through Kullback--Leibler's entropy . . 300--311
Francisco M. Fernández On the pseudoharmonic oscillator as a
model for the electronic
potential-energy function of a diatomic
molecule . . . . . . . . . . . . . . . . 313--316
Chandan Raychaudhury and
Shreyaa Srinivasan and
Debnath Pal Identification of potential oral cancer
drugs as Bcl-2 inhibitors from known
anti-neoplastic agents through docking
studies . . . . . . . . . . . . . . . . 317--329
Changying Liu and
Yumeng Tang and
Jiashang Yu and
Yonglei Fang High-order symmetric and
energy-preserving collocation
integrators for the second-order
Hamiltonian system . . . . . . . . . . . 330--355
Ziyao Gao and
Jianfeng He and
Jing Li and
Kingsley Leung Unraveling the complexity of Exendin-4
folding through two distinct pathways 356--366
Luca Donati and
Konstantin Fackeldey and
Marcus Weber Augmented ant colony algorithm for
virtual drug discovery . . . . . . . . . 367--385
Gheorghe Craciun and
Abhishek Deshpande and
Jiaxin Jin On the connectivity of the disguised
toric locus of a reaction network . . . 386--405
Giorgio Celebre Might molecular symmetry operations
exist ``partially''? . . . . . . . . . . 406--424
R. Rajaraman Wavelet-based mathematical analysis of
immobilized enzymes in porous catalysts
under nonlinear Michaelis--Menten
kinetics . . . . . . . . . . . . . . . . 425--460
Jorge I. Martínez-Araya Why are the local hyper-softness and the
local softness more appropriate local
reactivity descriptors than the dual
descriptor and the Fukui function,
respectively? . . . . . . . . . . . . . 461--475
Gheorghe Craciun and
Abhishek Deshpande and
Jiaxin Jin Weakly reversible single linkage class
realizations of polynomial dynamical
systems: an algorithmic perspective . . 476--501
Alexander B. Doktorov and
Nikita N. Lukzen General relationships between the
kinetic characteristics of bulk and
geminate recombination of radicals in
solutions . . . . . . . . . . . . . . . 502--521
Shivam Srivastava and
Anjani K. Pandey and
Chandra K. Dixit Comparative study of elastic properties
of some inorganic and organic molecular
crystals from EOS . . . . . . . . . . . 522--533
Dzevad Belki\'c and
Karen Belki\'c Optimized derivative fast Fourier
transform with high resolution and low
noise from encoded time signals: Ovarian
NMR spectroscopy . . . . . . . . . . . . 535--554
Hao Lin and
Yiwei Shi and
Shuyang Dai Hybrid random batch idea and nonlinear
conjugate gradient method for
accelerating charged polymer dynamics
simulation . . . . . . . . . . . . . . . 555--578
Nawa A. Alshammari Two energies for conjoining boron
nitride nanotorus and nanotube . . . . . 579--590
Alejandro Morales-Bayuelo Quantifying the distortion by spin-orbit
and spin-spin coupling in molecular
clusters using Molecular Quantum
Similarity . . . . . . . . . . . . . . . 591--605
Dzevad Belki\'c Quantum-mechanical four-body versus
semi-classical three-body theories for
double charge exchange in collisions of
fast alpha particles with helium targets 606--633
Esra Celik and
Huseyin Tunc and
Murat Sari An efficient multi-derivative numerical
method for chemical boundary value
problems . . . . . . . . . . . . . . . . 634--653
Cosar Gözükirmizi Pure quadratization and solution of
ordinary differential equations by
probabilistic evolution theory with
concurrent computation of coefficients
using exact arithmetic . . . . . . . . . 654--680
B. Cameron Reed and
Gregory L. Bason An alternative approach to normalizing
the Coulomb $ R_{n \ell }(r) $ radial
solutions . . . . . . . . . . . . . . . 681--688
J. Vigo-Aguiar and
Reetika Chawla and
Devendra Kumar and
Tapas Mazumdar An implicit scheme for time-fractional
coupled generalized Burgers' equation 689--710
M. Melgaard and
V. J. J. Syrjanen Spectral approximation scheme for a
hybrid, spin-density Kohn--Sham
density-functional theory in an external
(nonuniform) magnetic field and a
collinear exchange-correlation energy 711--760
Marina A. Medvedeva and
T. E. Simos An exceedingly effective and inexpensive
two-step, fourteenth-order phase-fitting
method for solving quantum chemical
issues . . . . . . . . . . . . . . . . . 761--801
Andy A. Chavez and
Alec P. Adam and
Paul W. Ayers and
Ramón Alain Miranda-Quintana Inductive proof of Borchardt's theorem 802--808
Nadar Jenita Mary Masilamani Raja and
A. Anuradha Topological entropies of single walled
carbon nanotubes . . . . . . . . . . . . 809--818
Denis Sh. Sabirov and
Alexandra D. Zimina and
Alina A. Tukhbatullina Hess' law requires modified mathematical
rules for information entropy of
interdependent chemical reactions . . . 819--835
Harshad Sakariya and
Sushil Kumar Numerical simulation of the time
fractional Gray--Scott model on 2D space
domains using radial basis functions . . 836--864
Paulami Ghosh and
Nabakumar Bera Laws of physical chemistry: a potential
tool for generating some series and to
evaluate their sum . . . . . . . . . . . 865--886
D. Vyshnavi and
B. Chaluvaraju Generalized transmission neighbor
indices: graph connectivity analysis and
its chemical relevance . . . . . . . . . 887--901
Wasim Sajjad and
Xiang-Feng Pan and
Qura tul Ain Computation of resistance distance with
Kirchhoff index of body centered cubic
structure . . . . . . . . . . . . . . . 902--921
E. Ventura and
Rodolpho L. R. Alves and
Silmar A. do Monte The kinetics of three coupled
irreversible elementary reactions: two
parallel mixed second order reactions
followed by a first order reaction . . . 922--935
Jerry Ray Dias Isomer number patterns in aromatic
hydrocarbon chemistry: the numbers speak
for themselves . . . . . . . . . . . . . 937--950
Béla Barabás and
Ottilia Fülöp and
Marcell Nagy and
Gyula Pályi Progress in the valorization of biomass:
a statistical perspective . . . . . . . 951--972
R. K. Mohanty and
Divya Sharma A new 2-level implicit high accuracy
compact exponential approximation for
the numerical solution of nonlinear
fourth order Kuramoto--Sivashinsky and
Fisher--Kolmogorov equations . . . . . . 973--1011
Praful Gagrani and
Victor Blanco and
Eric Smith and
David Baum Polyhedral geometry and combinatorics of
an autocatalytic ecosystem . . . . . . . 1012--1078
Yaser Alizadeh and
Nino Ba\vsi\'c and
Ivan Damnjanovi\'c and
Tomislav Do\vsli\'c and
Toma\vz Pisanski and
Dragan Stevanovi\'c and
Kexiang Xu Solving the Mostar index inverse problem 1079--1093
Jorge I. Martínez-Araya The dual descriptor potential . . . . . 1094--1112
Jorge Martínez-Araya Correction: The dual descriptor
potential . . . . . . . . . . . . . . . 1113--1113
Mozhgan Eghbaljoo and
Gholamreza Hojjati and
Ali Abdi Adaptive second derivative multistep
methods for solving stiff chemical
problems . . . . . . . . . . . . . . . . 1114--1133
Sonu Bose and
Kaushik Mukherjee Efficient approximation of solution
derivatives for system of singularly
perturbed time-dependent
convection-diffusion PDEs on Shishkin
mesh . . . . . . . . . . . . . . . . . . 1134--1174
Marcin Molski Improved rotating Kratzer--Fues
oscillator: eigenenergies,
eigenfunctions, coherent states and
ladder operators . . . . . . . . . . . . 1175--1188
Yonghyeon Jeon and
Sunyoung Bu Numerical approach for time-fractional
Burgers' equation via a combination of
Adams--Moulton and linearized technique 1189--1208
Pingfang Yuan and
Zhenfeng Liu and
Yanxin Xie and
Yafei Meng and
Mengdie Li and
Keke Chen On the thermal properties of pure and
defective $ \Psi $-graphene nanotubes by
molecular dynamics simulations . . . . . 1209--1221
Hosein Saadat and
Sanaz Hami Hassan Kiyadeh and
Ramin Goudarzi Karim and
Ali Safaie Family of phase fitted 3-step
second-order BDF methods for solving
periodic and orbital quantum chemistry
problems . . . . . . . . . . . . . . . . 1223--1250
Dzevad Belki\'c and
Karen Belki\'c In vivo brain MRS at a 1.5T clinical
scanner: Optimized derivative fast
Fourier transform for high-resolution
spectra from time signals encoded with
and without water suppression . . . . . 1251--1286
Y. Vinod and
Suma Nagendrappa Nagappanavar and
Sangamesh and
K. R. Raghunatha and
D. L. Kiran Kumar Unsteady triple diffusive oscillatory
flow in a Voigt fluid . . . . . . . . . 1287--1307
Pradip Roul A high-order B-spline collocation method
for solving a class of nonlinear
singular boundary value problems . . . . 1308--1322
Yang Shi and
Xuehua Yang A time two-grid difference method for
nonlinear generalized viscous Burgers'
equation . . . . . . . . . . . . . . . . 1323--1356
Angel Garcia-Chung and
Marisol Bermúdez-Montaña and
Peter F. Stadler and
Jürgen Jost and
Guillermo Restrepo Chemically inspired Erd\Hos--Rényi
hypergraphs . . . . . . . . . . . . . . 1357--1383
Zhongdi Cen and
Jian Huang and
Aimin Xu An integral discretization scheme on a
graded mesh for a fractional
differential equation with integral
boundary conditions . . . . . . . . . . 1384--1398
Dzevad Belki\'c Cross section sensitivity to
perturbation strengths in distorted
waves for double electron capture by
alpha particles from helium targets . . 1399--1423
Yosra Ben Torkia and
Abdelmottaleb Ben Lamine Relationship between Lennard-Jones
potential and physico-chemical
parameters . . . . . . . . . . . . . . . 1424--1434
Ana Granados and
Ana Portilla and
Yamilet Quintana and
Eva Tourís New bounds for variable topological
indices and applications . . . . . . . . 1435--1453
Samay Kothari and
Abhishek Deshpande Endotactic and strongly endotactic
networks with infinitely many positive
steady states . . . . . . . . . . . . . 1454--1478
Hans-Christian Herbig Pivotal condensation and chemical
balancing . . . . . . . . . . . . . . . 1479--1519
Jorge I. Martínez-Araya Correction: Why are the local
hyper-softness and the local softness
more appropriate local reactivity
descriptors than the dual descriptor and
the Fukui function, respectively? . . . 1520--1520
Alireza Aghili and
Amir Hossein Shabani Evaluation of smooth reaction rate of
noisy experimental data using Legendre
series expansion . . . . . . . . . . . . 1521--1536
Howard M. Colquhoun and
Ricardo Grau-Crespo Numerical representations of AB-type
copolymer complexes: analysis of $^1$H
NMR chemical shift patterns in terms of
a Smith--Cantor set . . . . . . . . . . 1537--1557
Manpal Singh and
S. Das and
Rajeev An innovative Vieta--Fibonacci wavelet
collocation method for the numerical
solution of three-component Brusselator
reaction diffusion system of fractional
order . . . . . . . . . . . . . . . . . 1558--1594
Tomislav Dosli\'c Fusene chains revisited: how kinky they
are and why it matters . . . . . . . . . 1595--1606
Marina A. Medvedeva and
T. E. Simos A low-cost, two-step fourteenth-order
phase-fitting approach to tackling
problems in chemistry . . . . . . . . . 1607--1646
Al Jay Lan J. Alamin and
Bryan S. Hernandez Positive steady states of a class of
power law systems with independent
decompositions . . . . . . . . . . . . . 1647--1666
Kai Liu and
Ting Fu and
Wei Shi and
Xuhuan Zhou A new type of energy-preserving
integrators for quasi-bi-Hamiltonian
systems . . . . . . . . . . . . . . . . 1667--1681
A. K. Dutt Amplitude equation for a
diffusion--reaction system in presence
of complexing reaction with the
activator species: the Brusselator model 1682--1726
Sanatan Das and
Poly Karmakar and
Tilak Kumar Pal and
Soumitra Sarkar and
Asgar Ali and
Rabindra Nath Jana Chemical dynamics in a radioactive
platinum--cerium oxide--water mixture
within a vibrating Riga channel subject
to sudden pressure gradient onset . . . 1727--1778
Jorge I. Martínez-Araya Correction: Why local softness and local
hyper-softness are more appropriate
local reactivity descriptors than dual
descriptor and Fukui functions? . . . . 1779--1779
Rong Xu and
Bin Sun and
Chia-Liang Lin and
T. E. Simos The use of a multistep, cost-efficient
fourteenth-order phase-fitting method to
chemistry problems . . . . . . . . . . . 1781--1807
Ji-Teng Jia and
Fu-Rong Wang and
Rong Xie and
Yi-Fan Wang An efficient numerical algorithm for
solving linear systems with cyclic
tridiagonal coefficient matrices . . . . 1808--1821
Masho Jima Kabeto and
Tesfaye Aga Bullo and
Habtamu Garoma Debela and
Gemadi Roba Kusi and
Sisay Dibaba Robi Efficient computational method for
singularly perturbed Burger--Huxley
equations . . . . . . . . . . . . . . . 1822--1833
S. Chandra Sekhara Rao and
Varsha Srivastava Analysis of an almost second-order
parameter-robust numerical technique for
a weakly coupled system of singularly
perturbed convection-diffusion equations 1834--1859
Hui Huang and
Cheng Liu and
Chia-Liang Lin and
T. E. Simos An effective multistep fourteenth-order
phase-fitting approach to solving
chemistry problems . . . . . . . . . . . 1860--1889
Xiaofeng Zhang and
Shulin Sun Dynamical behavior of a classical
stochastic delayed chemostat model . . . 1890--1911
Reetika Chawla and
Devendra Kumar and
Dumitru Baleanu Numerical investigation of two
fractional operators for time fractional
delay differential equation . . . . . . 1912--1934
Niclas Bernhoff Linearized Boltzmann collision operator
for a mixture of monatomic and
polyatomic chemically reacting species 1935--1964
Piotr Wawrzyniak and
Piotr Formanowicz Graph realization of sets of integers 1965--1981
Parvin Kumari and
Devendra Kumar and
Jesus Vigo-Aguiar A parameter-uniform hybrid scheme
designed for multi-point boundary value
problems that are perturbed . . . . . . 1982--2006
Bhavna and
Saurabh Bhatia Convergence analysis of optimal
iterative family for multiple roots and
its applications . . . . . . . . . . . . 2007--2038
Pradip Roul and
Vikas Rohil A fourth-order compact ADI scheme for
solving a two-dimensional
time-fractional reaction--subdiffusion
equation . . . . . . . . . . . . . . . . 2039--2055
Dzevad Belki\'c and
Karen Belki\'c Steady spectra of supreme resolution and
lowest noise in high-order optimized
derivative fast Fourier transform for
ovarian NMR spectroscopy . . . . . . . . 2056--2080
Jorge I. Martínez-Araya Correction: The dual descriptor
potential . . . . . . . . . . . . . . . 2081--2082
Francisco M. Fernández On the Raleigh--Ritz variational method.
Non-orthogonal basis set . . . . . . . . 2083--2089
Manpreet Kaur and
Mamta Kapoor A comparative study of cubic UAT and
cubic UAH tension B-splines DQM for
convection--diffusion equation: a
statistical validation . . . . . . . . . 2090--2128
Marina A. Medvedeva and
T. E. Simos A very efficient and sophisticated
fourteenth-order phase-fitting method
for addressing chemical issues . . . . . 2129--2159
Homero G. Díaz-Marín and
José L. Sánchez-Ponce Intraspecific and monotone enzyme
catalysis with oscillatory substrate and
inhibitor supplies . . . . . . . . . . . 2160--2190
Xianfa Hu and
Wansheng Wang and
Bin Wang and
Yonglei Fang Cost-reduction implicit exponential
Runge--Kutta methods for highly
oscillatory systems . . . . . . . . . . 2191--2221
Jasinth Sylvia and
Surath Ghosh Solution of chemical reaction model
using Haar wavelet method with Caputo
derivative . . . . . . . . . . . . . . . 2222--2252
Abhay P. Srivastava and
Brijesh K. Pandey and
A. K. Gupta and
Anjani K. Pandey Theoretical prediction of thermoelastic
properties of bismuth ferrite by a new
approach . . . . . . . . . . . . . . . . 2253--2264
Shipra Tripathi and
Abhi Sarika Bharti and
Anjani Kumar Pandey and
Chandra Kumar Dixit Theoretical prediction of Gruneisen
parameter for chalcopyrites . . . . . . 2265--2279
Jun Fujisawa Resonant hexagons in fullerene graphs 2280--2288
Nikolay A. Tikhonov Modeling of isothermal supersaturation
of solutions in a porous medium:
estimation of it's possible degree . . . 2289--2303
Sarika Kumari and
Lok Nath Kannaujiya and
Narendra Kumar and
Amit K. Verma and
Ravi P. Agarwal A novel hybrid variation iteration
method and eigenvalues of fractional
order singular eigenvalue problems . . . 2304--2325
Michael Perfileev and
Vladislav Lyakishev Theorem on rates of alignment of
electronegativities of atoms in the
process of formation of a chemical bond
in a binary molecule . . . . . . . . . . 2326--2333
Mikhail V. Kirov Entropy of hexagonal ice monolayer and
of other three-coordinated systems . . . 2334--2345
M. Sivashankar and
S. Sabarinathan and
Hasib Khan and
Jehad Alzabut and
J. F. Gómez-Aguilar Stability and computational results for
chemical kinetics reactions in enzyme 2346--2367
Jorge I. Martínez-Araya Correction: Why local softness and local
hyper-softness are more appropriate
local reactivity descriptors than dual
descriptor and Fukui functions? . . . . 2368--2369
Subhash C. Basak and
Tanmoy Chakraborty Guest editorial for the special
collection of mathematical chemistry
papers . . . . . . . . . . . . . . . . . 2371--2372
Alla P. Toropova and
Andrey A. Toropov and
Ivan Raska and
Maria Raskova and
Ramon Carbó-Dorca The prediction of the retention time of
pesticide based on the Monte Carlo
method with the use of the vector of the
ideality of correlation and correlation
weights of local symmetry fragments . . 2373--2387
Ramanathan Natarajan and
Claudiu N. Lungu and
Subhash C. Basak Chirality descriptors for
structure-activity relationship modeling
of bioactive molecules . . . . . . . . . 2388--2406
Haidar Ali and
Didar Abdulkhaleq Ali and
Fareeha Liaqat and
Muhammad Huzaifa Yaseen and
Muhammad Ijaz Khan and
Shahid Ali and
Norah Almalki and
Barno Sayfutdinovna Abdullaeva On topological indices of third type of
hex-derived networks . . . . . . . . . . 2407--2429
Anil Kumar Saxena and
Ankit Kumar Gupta and
Karanpreet Singh Bhatia Physicochemical significance of ChemDraw
and Dragon computed parameters:
correlation studies in the sets with
aliphatic and aromatic substituents . . 2430--2455
Mehri Hasani and
Masoud Ghods Calculation of topological indices along
with MATLAB coding in QSPR analysis of
calcium channel-blocking cardiac drugs 2456--2477
Swagata Gupta and
Nilanjana Jain and
Laxmi Sule and
Nitin S. Sapre A novel application of Kier--Hall
electrotopological descriptors in
datamining new HIV-1 non-nucleoside
reverse transcriptase inhibitors
(NNRTIs) on the basis of chemical
similarity . . . . . . . . . . . . . . . 2478--2501
Pairote Yiarayong Multiple-attribute decision making for
green sustainable recycling partner
selection based on linguistic $r$, $s$,
$t$-spherical fuzzy aggregation
information . . . . . . . . . . . . . . 2502--2539
Laxmi Sule and
Swagata Gupta and
Nilanjana Jain and
Nitin S. Sapre Computational modelling studies on in
silico missenses in COVID-19 proteins
and their effects on ligand-protein
interactions . . . . . . . . . . . . . . 2540--2561
Ziyun Zhou and
Guang Hu Applications of graph theory in studying
protein structure, dynamics, and
interactions . . . . . . . . . . . . . . 2562--2580
Shibsankar Das and
Shikha Rai and
Virendra Kumar On topological indices of Molnupiravir
and its QSPR modelling with some other
antiviral drugs to treat COVID-19
patients . . . . . . . . . . . . . . . . 2581--2624
Hanlin Chen Tutte polynomials for some chemical
polycyclic graphs . . . . . . . . . . . 2625--2650
G. Manohara and
S. Kumbinarasaiah Fibonacci wavelet collocation method for
the numerical approximation of
fractional order Brusselator chemical
model . . . . . . . . . . . . . . . . . 2651--2681
Ramon Carbó-Dorca QSPR in molecular spaces: ordering data,
de- & re-constructing molecular
similarity matrices, building their
isometric vectors defining
statistical-like momenta of molecular
polyhedra, and analyzing the structure
of a quantum QSPR operator . . . . . . . 2682--2708
Changjin Xu and
Yingyan Zhao and
Jinting Lin and
Yicheng Pang and
Zixin Liu and
Jianwei Shen and
Youxiang Qin and
Muhammad Farman and
Shabir Ahmad Mathematical exploration on control of
bifurcation for a plankton-oxygen
dynamical model owning delay . . . . . . 2709--2739
Kinkar Chandra Das and
Sourav Mondal On exponential geometric--arithmetic
index of graphs . . . . . . . . . . . . 2740--2760
S. Akdemir and
S. Özay and
E. Öztekin Asymptotic behavior of Clebsch--Gordan
coefficients . . . . . . . . . . . . . . 2761--2775
Laxmi Sule and
Swagata Gupta and
Nilanjana Jain and
Nitin S. Sapre In silico induction of missense mutation
in NNRTI protein: computational
modelling and stability study of
modelled proteins . . . . . . . . . . . 2776--2797
Jamshad Ahmad and
Zulaikha Mustafa and
Muhammad Nadeem Optical solutions to the truncated
$M$-fractional Schrödinger--KdV equation
via an analytical method . . . . . . . . 2798--2815
Shuguang Li and
Faisal Sultan and
Muhammad Yaseen and
Muhammad Shahzad and
El-Sayed M. Sherif Slow invariant manifold assessment for
efficient production of H$_2$SO$_4$ by
SO$_2$: a computational approach . . . . 2816--2826
Shayeri Das and
Prabhat Ranjan and
Tanmoy Chakraborty Study of oxide-based nano cluster
X$_3$O$_4$ (X = Ti, Fe and Zn) for
biomedical applications: a CDFT approach 2827--2843
David A. Winkler Computational repurposing of drugs for
viral diseases and current and future
pandemics . . . . . . . . . . . . . . . 2844--2879
Samir Kenouche and
Jorge I. Martínez-Araya The linear response function $ \chi (r,
r') $: another perspective . . . . . . . 2880--2888
Nadar Jenita Mary Masilamani Raja and
A. Anuradha Bonding alkane attributes with
topological indices: a statistical
intervention . . . . . . . . . . . . . . 2889--2911
Bo Jiang and
Changna Lu and
Yonglei Fang Fourth-order energy-preserving time
integrator for solving the sine-Gordon
equation . . . . . . . . . . . . . . . . 2912--2923
Apurba K Bhattacharjee A review on recent theoretical
approaches made in the discovery of
potential Covid-19 therapeutics . . . . 2924--2942
Moein Adel and
Peyman Keyhanvar and
Masoumeh Zahmatkeshan and
Zahed Tavangari and
Neda Keyhanvar A comparative simulation study of
piezoelectric properties in zigzag and
armchair boron nitride nanotubes: by
discovering a pioneering protocol . . . 2943--2958