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Volume 1, Number 1, Spring, 1980Donald R. Kelsey Orbital topology. I. A basic topological model for chemical systems, an orbital mapping technique, and analyses of model, thermal electrocyclic reactions 3--20 Donald R. Kelsey Orbital topology. II. Orbital mapping of unsymmetrical molecules. A survey of the thermal isomerizations of Dewar isomers of isoelectronically substituted benzenes, cyclopentadienes, and cyclopentadienyl ions . . . . . . . . . 21--29 N. L. Allinger and Y. Yuh and J. T. Sprague The structure and energies of some unsaturated four-membered ring carbocycles . . . . . . . . . . . . . . 30--35 D. B. Chesnut and F. W. Whitehurst A simplex optimized INDO calculation of $^{13}$C chemical shifts in hydrocarbons 36--45 C. Pottle and M. S. Pottle and R. W. Tuttle and R. J. Kinch and H. A. Scheraga Conformational analysis of proteins: Algorithms and data structures for array processing . . . . . . . . . . . . . . . 46--58 Joe G. Norman Jr. and P. Barry Ryan Metal--metal bond energies in Mo$_2$, Mo$_2$Cl, and Mo$_2$(O$_2$CH)$_4$ . . . 59--63 Michael J. Rothman and Lawrence S. Bartell and Carl S. Ewig and John R. Van Wazer A pseudopotential SCF-MO study of Te . . 64--68 Ian L. Cooper and Christopher N. M. Pounder A systematic CI procedure with modified virtual orbitals . . . . . . . . . . . . 69--75 Linda D. Iroff On the gearing of methyl groups in hexamethylbenzene . . . . . . . . . . . 76--80 John B. Collins and Andrew Streitwieser Jr. Integrated spatial electron populations in molecules: Application to simple molecules . . . . . . . . . . . . . . . 81--87 T. J. Tseng and S. H. Hong and M. A. Whitehead Atomic X$_\alpha$ calculations based on E$^{HFS}$ ($\alpha$) = E$^{exp}$ . . . . 88--93 Michael Kausch and Paul von Ragué Schleyer Isomeric structures of protonated ozone: a theoretical study . . . . . . . . . . 94--98 G. A. Jeffrey and R. Taylor The application of molecular mechanics to the structures of carbohydrates . . . 99--109 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. Y. Meyer Molecular mechanics of organic halides. III. Fluorinated olefins . . . . . . . . 111--117 Alan L. Hinde and Addy Pross and Leo Radom A theoretical approach to substituent effects. Interactions between directly bonded groups in the neutrals X NH$_2$, X OH, and X F and the anions X NH$^-$ and X O$^-$ . . . . . . . . . . . . . . 118--128 Armin Schweig and Walter Thiel The C$_4$H$_4$CO potential surface. Reactions involving bicyclo[2.1.0]pentenone . . . . . . . . 129--133 Paul G. Mezey and Ch. V. S. Ramachandra Rao On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets . . . . 134--140 G. R. Demaré and M. R. Peterson and I. G. Csizmadia and O. P. Strausz Conformational energy surfaces of triplet-state isomeric methyloxiranes 141--148 K. Balasubramanian and Joyce J. Kaufman and Walter S. Koski and Alexandru T. Balaban Graph theoretical characterization and computer generation of certain carcinogenic benzenoid hydrocarbons and identification of bay regions . . . . . 149--157 David Feller and Weston Thatcher Borden and Ernest R. Davidson A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene . . . . . . . . . . . . 158--166 Charles W. Bock and Mendel Trachtman and Philip George An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans-thiolformic acid . . . 167--177 P. G. Mezey and O. P. Strausz and R. K. Gosavi A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree--Fock equations . . 178--180 N. L. Allinger and S. Profeta Jr. The torsional potential function for $n$-butane . . . . . . . . . . . . . . . 181--184 Alan Hinchliffe The barrier to internal rotation in Ge$_2$H$_6$ . . . . . . . . . . . . . . 185--188 David Wirth and Nathan L. Bauld A theoretical comparison of cationic and anionic homoaromaticity: Reinforcement of cationic homoaromaticity by $\sigma$-nonclassical effects . . . . . 189--191 Ulrich Burkert Applications of molecular mechanics calculations in carbohydrate chemistry. I. Conformational and constitutional equilibria of tetraoxabicyclo[4.4.0]- and -[5.3.0] decanes, bicyclic diacetals of alditols . . . . . . . . . . . . . . 192--198 John A. Pople and Ute Seeger and Rolf Seeger and Paul V. R. Schleyer The structure of carbon trioxide . . . . 199--203 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Hiroshi Tatewaki and Sigeru Huzinaga A systematic preparation of new contracted Gaussian-type orbital sets. III. Second-row atoms from Li through ne 205--228 Edgar F. Meyer Jr. The computational application of the Cahn--Ingold--Prelog rules 1 and 2 . . . 229--232 Samuel P. McManus and Maurice R. Smith and Margaret B. Smith and Steven G. Shafer Evaluation of MINDO /3 calculated structures. II. Branching errors in alkanes and cycloalkanes . . . . . . . . 233--239 Arvi Rauk and H. Allan Peoples The electronic structure and optical activity of conjugated dienes: 1,3-Butadiene and $\alpha$- and $\beta$-phellandrene . . . . . . . . . . 240--256 Joseph T. Sprague and Norman L. Allinger Graphite: a molecular mechanics treatment . . . . . . . . . . . . . . . 257--260 David Hall and Christine E. L. Headford An analysis of the molecular packing of maleic hydrazide . . . . . . . . . . . . 261--265 W. F. Van Gunsteren and M. Karplus A method for constrained energy minimization of macromolecules . . . . . 266--274 John R. Ball and Colin Thomson Quantum chemical investigations of charge transfer interactions in relation to the electronic theory of cancer. II 275--280 Norman L. Allinger and Ulrich Burkert and Salvatore Profeta Jr. Ab initio calculations of the rotational potential functions for propylamine and ethylmethylamine . . . . . . . . . . . . 281--284 Ulrich Burkert Ab initio calculations of the rotational potential functions for propanol and ethyl methyl ether . . . . . . . . . . . 285--287 S. K. Srivastava and P. C. Mishra Electronic structure of benzaldehyde: a comparative study of the lowest excited singlet $\pi^* \leftarrow \pi$ and $\pi^* \leftarrow n$ states . . . . . . 288--294 Addy Pross and Leo Radom A theoretical approach to substituent effects. Structural consequences of electrostatic and orbital interactions in model mono- and disubstituted methanes . . . . . . . . . . . . . . . . 295--300 Richard Lavery and Marcal De Oliveira and Bernard Pullman The electrostatic potential of yeast tRNA$^{Phe}$. II. The potentials of the phosphate groups in their various conformational states . . . . . . . . . 301--306 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Robert A. Whiteside and Raghavachari Krishnan and John A. Pople and Mary-Beth Krogh-Jespersen and Paul von Ragúe Schleyer and Gottfried Wenke Small elemental clusters. I. The structures of Be$_2$, Be$_3$, Be$_4$, and Be$_5$ . . . . . . . . . . . . . . . 307--322 James B. Hendrickson and Elaine Braun-Keller Systematic synthesis design. 8. Generation of reaction sequences . . . . 323--333 B. R. De and A. B. Sannigrahi A comparative study of the structure and bonding of HOO, HOS, HSO, and HSS radicals by CNDO /2 and INDO methods . . 334--340 Felice Zuccarello and Giuseppe Buemi and Antonio Raudino Spectroscopic CNDO /CI study of some cyclic polyenes . . . . . . . . . . . . 341--347 Rifaat Hilal Molecular charge distribution and chemical binding in five-membered heterocycles. I . . . . . . . . . . . . 348--357 Rifaat Hilal Localized molecular orbitals and chemical binding in five-membered heterocycles. II . . . . . . . . . . . . 358--367 David Hall and Murray K. Wood Prediction of the crystal structure of a cyclic tetrapeptide . . . . . . . . . . 368--372 Phillip George and Charles W. Bock and Mendel Trachtman An ab initio study of the geometry and energy of six planar conformers of $\beta$-hydroxyacrolein . . . . . . . . 373--385 Milan Randi\'c Random walks and their diagnostic value for characterization of atomic environment . . . . . . . . . . . . . . 386--399 John R. Ball and Colin Thomson Quantum chemical investigations of charge transfer interactions in relation to the electronic theory of cancer. IV. The interaction of formamide and the enol tautomers of several glyoxals . . . 400--406 Michael C. Böhm and Rolf Gleiter INDO-type calculations on the ground state and various ionic states of transition metal tricarbonyls . . . . . 407--416 Z. Latajka and M. M. Szczç\'sniak and H. Ratajczak and W. J. Orville-Thomas Properties of strong hydrogen-bonded systems. II. Ab initio SCF--MO study of the hydrogen bond between nitric acid and ammonia . . . . . . . . . . . . . . 417--419 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Nathan L. Bauld and David Wirth The origins of barriers to orbital symmetry/topology-allowed pericyclic reactions: Conjugate addition of methylene to $s$-cis-1,3-butadiene . . . 1--6 William L. Jorgensen and Mustafa Ibrahim Ab initio studies of RO$^-$ \ldots HOR' complexes. Solvent effects on the relative acidities of water and methanol 7--11 H. S. Randhawa and J. L. Kapoor CN stretching frequencies in amide systems . . . . . . . . . . . . . . . . 12--13 George Brink and Leslie Glasser Studies in hydrogen bonding: Association in methanol using an empirical potential 14--19 Timothy Clark and Paul von Ragué Schleyer Conformational preferences of 34 valence electron A$_2$X$_4$ molecules: an ab initio Study of B$_2$F$_4$, B$_2$Cl$_4$, N$_2$O$_4$, and C$_2$O . . . . . . . . . 20--29 Charles W. Bock and Mendel Trachtman and Philip George An ab initio study of the influence of substituents and intramolecular hydrogen bonding on the carbonyl bond length and stretching force constant. I. Monosubstituted carbonyl compounds . . . 30--37 T. J. Tseng and M. A. Whitehead SCF--X$\alpha$-SW calculation on the molecule N$_2$ using theoretical $\alpha_{ta}$ . . . . . . . . . . . . . 38--40 S. Ehrenson Cavity boundary effects within the Onsager theory for dielectrics . . . . . 41--52 Kenneth B. Wiberg and John J. Wendoloski The electrical nature of C\bondH bonds and its relationship to infrared intensities . . . . . . . . . . . . . . 53--57 G. Náaray-Szabó and A. Grofcsik and K. Kósa and M. Kubinyi and A. Martin Simple calculation of electrostatic isopotential maps from bond fragments 58--62 D. Van Hemelrijk and W. Versichel and C. Van Alsenoy and H. J. Geise On the applicability of the MINDO /3 method in studies of molecular structures in the vapor phase. Geometries, conformational energies, and vibrational amplitudes of alkenes and chloroalkanes . . . . . . . . . . . . . 63--72 Roman Osman and Sid Topiol and Harel Weinstein Electron density redistribution in the stabilization of a molecular stacking complex: the nature and correction of basis set superposition errors . . . . . 73--82 Gunnar Karlström On the possibility of improving the integral evaluation section in ab initio Hartree--Fock calculations on large molecules . . . . . . . . . . . . . . . 83--86 H. Berthod and A. Pullman Molecular potential, cation binding, and hydration properties of the carboxylate anion. Ab initio studies with an extended polarized basis set . . . . . . 87--95 Hiroshi Tatewaki and Yoshiko Sakai and Sigeru Huzinaga A systematic preparation of new contracted Gaussian-type orbital sets. IV. The effect of additional $3 s$ functions introduced by the use of the six-membered $3 d$ GTOs . . . . . . . . 96--99 Yoshiko Sakai and Hiroshi Tatewaki and Sigeru Huzinaga A systematic preparation of new contracted Gaussian-type orbital sets. V. From Na through Ca . . . . . . . . . 100--107 Yoshiko Sakai and Hiroshi Tatewaki and Sigeru Huzinaga A systematic preparation of new contracted Gaussian-type orbital sets. VI. Ab initio calculation on molecules containing Na through Cl . . . . . . . . 108--125 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
D. Bonchev and O. V. Mekenyan and N. Trinajsti\'c Isomer discrimination by topological information approach . . . . . . . . . . 127--148 G. Favini and M. Simonetta and R. Todeschini Geometry and energy of tetra-tert-butylethylene . . . . . . . . 149--156 Gilles Klopman and Linda D. Iroff Calculation of partition coefficients by the charge density method . . . . . . . 157--160 Julia C. Tai The conformation of alkyl sulfoxides . . 161--167 Rolf Seeger Parallel processing on minicomputers: a powerful tool for quantum chemistry . . 168--176 George Brink and Leslie Glasser Studies in hydrogen bonding: Association in ammonia using an empirical potential 177--181 Charles W. Bock and Mendel Trachtman and Philip George A comparison of selected force constants derived from ab initio SCF calculations on $\beta$-hydroxyacrolein. Acrolein, performic acid, and formic acid . . . . 182--187 Janet E. Del Bene Molecular orbital theory of the hydrogen bond. 24. Ground-state water--uracil complexes . . . . . . . . . . . . . . . 188--199 Janet E. Del Bene Molecular orbital theory of the hydrogen bond. 25. Water--uracil complexes in excited $n \rightarrow \pi$ states . . . 200--206 Juan G. Andrade and Jayaraman Chandrasekhar and Paul von Ragué Schleyer Bicyclo[1.1.0]butadiene (trialene): an experimentally viable molecule? . . . . 207--211 G. Theodorakopoulos and Á. Kucsman and I. Kapovits and G. Náray-Szabó and I. G. Csizmadia Minimal basis study of inner-shell ionization potentials for molecules containing sulfur: S,S-Diphenyl-N--p-Tolylsulfonyl-Sulfilimine 212--217 William L. Jorgensen Book Review: \booktitleComputational methods in Chemistry, J. Bargon, Ed., Plenum, New York, 1980, 335 pp. . . . . 218--218 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. Batana and R. C. Rocha Filho and L. A. Avaca and E. R. González Determination of electrical double-layer parameters for the adsorption of neutral molecules at the electrode--solution interface . . . . . . . . . . . . . . . 221--224 N. Colin Baird and Kathleen F. Taylor Ab initio MO calculations for the oxides, oxyacids, and oxyanions of S(IV) and S(VI) . . . . . . . . . . . . . . . 225--230 John F. Tinker A computerized structure--activity correlation program for relating bacterial mutagenesis activity to chemical structure . . . . . . . . . . . 231--243 Jacques Breulet Ab initio calculation of spin--orbit interaction in polyatomic molecules using Gaussian-type wavefunctions . . . 244--250 Janet E. Del Bene Ab initio study of 4-monosubstituted pyrimidines in ground and excited $n \rightarrow \pi^*$ states . . . . . . . 251--260 Timothy Clark Three electron bonds. I. The H$_2$SSH radical cation . . . . . . . . . . . . . 261--265 Clifford E. Dykstra and Richard A. Chiles and Michael D. Garrett Recent computational developments with the self-consistent electron pairs method and application to the stability of glycine conformers . . . . . . . . . 266--272 Li Tse-Tsai and Shi Zheng-Wen and Zhou Guo-Qiang and Chou Kuo-Chen A semianalytic method for computing the concentration distribution in enzyme--substrate fast reaction systems 273--277 Hiroshi Tatewaki and Yoshiko Sakai and Sigeru Huzinaga A systematic preparation of new contracted Gaussian-type orbital sets. VII. MINI-3, MINI-4, MIDI-3, and MIDI-4 sets for transition metal atoms . . . . 278--286 Paul K. Weiner and Peter A. Kollman AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions . . . . . . . . . . . . . . 287--303 S. R. Cox and D. E. Williams Representation of the molecular electrostatic potential by a net atomic charge model . . . . . . . . . . . . . . 304--323 Donald B. Boyd and Kenny B. Lipkowitz Force field and self-consistent field calculations on a trans coplanar disulfide: Bis(2-pyrimidyl)disulfide . . 324--333 Philip George and Mendel Trachtman and Charles W. Bock A reassessment of some restricted Hartree--Fock limit molecular energies and an investigation of the applicability of Ermler and Kern's procedure for their estimation . . . . . 334--346 R. Pasternak and G. Wagni\`ere Semiempirical spin--orbit coupling calculations. I. Theory and method. Benzophenone as a test case . . . . . . 347--355 Jayaraman Chandrasekhar and Paul von Ragué Schleyer and Karsten Krogh-Jespersen Carbodications. I. The structures and energies of C$_4$H isomers . . . . . . . 356--360 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. M. Sapse and A. Santoro An ab initio study of the guanidinium fragments in tetrodotoxin and saxitoxin 363--367 Daniel L. Akins and Arthur David Snider Model for diffusion-limited electrochemiluminescence . . . . . . . . 368--375 W. J. Schneider and J. J. Ladik On efficient integration techniques for oscillatory integrals in periodic system calculations . . . . . . . . . . . . . . 376--383 A. Y. Meyer Molecular mechanics of organic halides. V. Conformational equilibria in solution 384--391 K. P. Krishnan Namboodiri and S. Viswanathan and R. Ganesan and V. C. Jyothi Bhasu The electronic structure, spectra, and reactivity of nitrophenols . . . . . . . 392--401 F. Zaera and Isak Rusinek Monte Carlo simulation for inhomogeneous chemical kinetics: Application to the Belousov--Zhabotinskii reaction . . . . 402--409 Lother Schäfer and C. Van Alsenoy and J. N. Scarsdale and V. J. Klimkowski and J. D. Ewbank Ab initio studies of structural features not easily amenable to experiment. 18. Conformational analysis and molecular structure of glycine methyl ester . . . 410--413 Carl W. David and Elaine Eisler David Li$^+$F$^-$ in aqueous solution . . . . 414--415 Janet E. Del Bene Molecular orbital theory of the hydrogen bond. 26. The hydration of uracil . . . 416--421 Janet E. Del Bene Molecular orbital theory of the hydrogen bond. 27. Substituent effects in water: 4-R-pyrimidine complexes . . . . . . . . 422--432 L. P. Davis and R. M. Guidry and J. R. Williams and M. J. S. Dewar and H. S. Rzepa MNDO calculations for compounds containing aluminum and boron . . . . . 433--445 V. Mom On the construction of self-avoiding chains . . . . . . . . . . . . . . . . . 446--459 Michel Cotrait and Marius Ptak Conformational energy calculation on the neurotensin $c$-terminal pentapeptide Arg--Pro--Tyr--Ile--Leu OH . . . . . . . 460--469 Gary Kemister and Addy Pross and Leo Radom and Robert W. Taft A theoretical approach to substituent effects. A comparison of the isoelectronic BH, CH$_3$, and NH groups and their interaction with substituents in disubstituted benzenes . . . . . . . 470--477 G. L. Silver Space modification: an alternative approach to chemistry problems involving geometry . . . . . . . . . . . . . . . . 478--482 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Tae-Kyu Ha and Urs P. Wild An ab initio CI calculation of the triplet--triplet absorption spectrum of naphthalene . . . . . . . . . . . . . . 1--5 Yoshiko Sakai and Hiroshi Tatewaki and Sigeru Huzinaga A systematic preparation of new contracted Gaussian-type orbital sets. VIII. MINI-1 and MIDI-1 sets for Ga through Cd . . . . . . . . . . . . . . . 6--13 C. Kozmutza and E. Kapuy and M. A. Robb and R. Daudel and I. G. Csizmadia Theory of lone pairs. IV. Molecular ion hole states of ten-electron hydrides. Molecular ionization potentials and proton affinities by direct SCF calculations . . . . . . . . . . . . . . 14--22 Lars Carlsen On the OCS$_2$ singlet potential energy surface . . . . . . . . . . . . . . . . 23--27 B. Mohar and N. Trinajsti\'c On computation of the topological resonance energy . . . . . . . . . . . . 28--36 George S. Handler and Carl Trindle The imposition of linear constraints upon eigenvalue problems . . . . . . . . 37--39 Ulrich Burkert and Norman L. Allinger Pitfalls in the use of the torsion angle driving method for the calculation of conformational interconversions . . . . 40--46 George Brink and Leslie Glasser Studies in hydrogen bonding: Association within mixed dimers of water, methanol, ammonia, and methylamine using the empirical potential EPEN . . . . . . . . 47--52 C. Van Alsenoy and J. N. Scarsdale and Lothar Schäfer Ab initio studies of structural features not easily amenable to experiment. 17. The molecular structures of some strained cyclic hydrocarbons and estimates of their strain energies . . . 53--61 Theresa Julia Zielinski and Michael R. Peterson and Imre G. Csizmadia and Robert Rein An ab initio study on the conformations of protonated, neutral, and deprotonated amidine . . . . . . . . . . . . . . . . 62--68 K. Balasubramanian An algorithm for the generation of nuclear spin species and nuclear spin statistical weights . . . . . . . . . . 69--74 K. Balasubramanian Computer generation of nuclear spin species and nuclear spin statistical weights . . . . . . . . . . . . . . . . 75--88 David Hall and Paul John Lyons and Nicola Pavitt and John A. Trezise The conformation of malformin A . . . . 89--94 D. Bonchev and D. Kamenski and O. N. Temkin Graph theoretical classification and coding of chemical reactions with a linear mechanism . . . . . . . . . . . . 95--111 Timothy Clark Three-Electron bonds. II. SS and SCL three-electron bonds . . . . . . . . . . 112--116 S. A. Burdick A quantum mechanical test of Diophantine methods . . . . . . . . . . . . . . . . 117--124 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
G. A. Gallup Iterative calculation of eigenvalues and eigenvectors of large, real matrix systems with overlap . . . . . . . . . . 127--129 Donald D. Shillady and David B. Talley Spherically symmetric axial Gaussian lobe $3 d$ and $4 f$ orbitals . . . . . 130--134 F. P. Collis and J. A. Schwarz Selectivity effects and hydrocarbon-chain growth during Fischer--Tropsch synthesis . . . . . . . 135--139 Michael C. Böhm and Rolf Gleiter Koopmans' defects in metal group VIII carbonyls --- a many-body approach . . . 140--153 Dieter Cremer Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree--Fock limit energies . . . . . . 154--164 Dieter Cremer Thermochemical data from ab initio calculations. II. Total correlation energies, Schrödinger energies, and theoretical heats of formation . . . . . 165--177 G. Favini and M. Simonetta and M. Sottocornola and R. Todeschini Geometry and energy of overcrowded ethylenes. II. Bornanylidene, fenchylidene, and bifluorenylidene derivatives . . . . . . . . . . . . . . 178--184 Ernst C. Hass and Paul G. Mezey and Suzanne R. Abrams Theoretical studies on ``acetylenic zipper'' reaction intermediates . . . . 185--190 Klaus B. Wenzel Configuration interaction (CI): Approximate inclusion of fourfold and threefold excitations, an application of knowledge engineering . . . . . . . . . 191--207 J. Milton Harris and Steven G. Shafer and S. D. Worley MINDO /3 Calculation of carbocation heats of formation . . . . . . . . . . . 208--213 H. Bernhard Schlegel Optimization of equilibrium geometries and transition structures . . . . . . . 214--218 George Brink and Leslie Glasser Studies in hydrogen bonding: Association within small clusters of water, methanol, and ammonia molecules using Jorgensen's intermolecular pair potentials . . . . . . . . . . . . . . . 219--226 J. J. P. Stewart and P. Császár and P. Pulay Fast semiempirical calculations . . . . 227--228 Samuel P. McManus and Maurice R. Smith and Steven G. Shafer Evaluation of MINDO /3 calculated structures. III. Saturated acyclic compounds with chlorine, nitrogen, oxygen, or sulfur . . . . . . . . . . . 229--233 Robert F. Hout Jr. and Beverly A. Levi and Warren J. Hehre Effect of electron correlation on theoretical vibrational frequencies . . 234--250 Gernot Frenking and Helmut Schwarz The calculated structures of the C$_4$H$_8$NO$^+$ cations resulting from the unimolecular gas-phase dissociation (CH$_3$)$_2$NCOCH$_2$X$^{\cdot+}$ $\rightarrow$ C$_4$H$_8$NO$^+$ $+$ X$\cdot$(X\doublebondCL, NO$_2$) . . . . 251--259 Mark A. Benzel and Clifford E. Dykstra An open-ended self-consistent field method. A simulation of a molecular orbital technique for small memory computers . . . . . . . . . . . . . . . 260--264 D. E. Parry and M. A. Whitehead Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure . . . . . . . . . . 265--268 J. N. Scarsdale and H. L. Sellers and Lothar Schäfer and Norman L. Allinger Ab initio studies of structural features not easily amenable to experiment. 22. Structural aspects of a long-chain hydrocarbon ($n$-nonane) and a study of the transferability of electronic effects through C\bondC single bonds . . 269--272 John F. Garst Book Review: \booktitlePersonal computers in chemistry, Peter Lykos, ed., Wiley, New York, 1981, 262 pp. . . 273--273 Carl O. Trindle Book Review: \booktitleAn introduction to PASCAL for scientists, James W. Cooper (Wiley-Interscience, New York, 1981) . . . . . . . . . . . . . . . . . 273--273 Anonymous Announcement . . . . . . . . . . . . . . 274--274 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Peter Scharfenberg An improved method for the evaluation of transition states . . . . . . . . . . . 277--282 Philip George and Charles W. Bock and Mendel Trachtman An ab initio study of the geometry, energy, and selected force constants for the three planar conformers of carbonic acid, and the bicarbonate ion; and of the energy for the reaction H$_2$O + CO$_2$ $\rightarrow$ H$_2$CO$_3$ . . . . 283--296 B. F. Putnam and L. L. Van Zandt Calculation of macromolecular force constants . . . . . . . . . . . . . . . 297--304 B. F. Putnam and L. L. Van Zandt Planar and nonplanar vibrations of cytosine . . . . . . . . . . . . . . . . 305--316 Friedrich W. Biegler-könig and Richard F. W. Bader and Ting-Hua Tang Calculation of the average properties of atoms in molecules. II . . . . . . . . . 317--328 Serafin Fraga A semiempirical formulation for the study of molecular interactions . . . . 329--334 William L. Hase and Daniel G. Buckowski Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large-molecule unimolecular reaction dynamics . . . . . . . . . . . . . . . . 335--343 James E. Boggs and Frank Pang and Péter Pulay Structures of some fluorinated benzenes determined by ab initio computation . . 344--353 M. Spiekermann and D. Bougeard and B. Schrader Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide . . . . . . . . . . . . 354--362 Günther W. Spitznagel and Timothy Clark and Jayaraman Chandrasekhar and Paul von Ragué Schleyer Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations . . . . . . . . . 363--371 M. Krauss and W. J. Stevens and P. S. Julienne Spin--orbit and dispersion energy effects in XeF . . . . . . . . . . . . . 372--380 David Hall and Nicola Pavitt and Murray K. Wood The conformation of pithomycolide . . . 381--384 J. Almlöf and K. Faegri Jr. and K. Korsell Principles for a direct SCF approach to LICAO--MO ab initio calculations . . . . 385--399 Eiji \=Osawa Mechanisms of conformational chirality inversion in bicyclo[4.2.1]nonan-9-one and bicyclo[4.2.2]decane as studied in two-parametric torsional energy surfaces 400--406 Raymond J. Abraham and Lee Griffiths and Philip Loftus Approaches to charge calculations in molecular mechanics . . . . . . . . . . 407--416 Philip M. Warner and Stephen Peacock Strain energies of some bridgehead olefins as calculated with the MM 2 force field . . . . . . . . . . . . . . 417--420 Milan Randi\'c On evaluation of the characteristic polynomial for large molecules . . . . . 421--435 Donald R. Kelsey Orbital topology. III. Orbital mapping of unsymmetrical molecules. A survey of the thermal ring opening of isoelectronically substituted cyclobutenes and benzocyclobutenes . . . 436--444 W. S. Verwoerd MNDO calculations of silicon-containing molecules . . . . . . . . . . . . . . . 445--450 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
M. Seel and G. Del Re and J. Ladik Quasi-one-dimensional systems and localized defects: Some results of the Green's matrix formalism . . . . . . . . 451--467 John A. Pople and Michael J. Frisch and Krishnan Raghavachari and Paul V. R. Schleyer The structure and stability of the acetylene dication . . . . . . . . . . . 468--470 Gordon M. Crippen Conformational analysis by energy embedding . . . . . . . . . . . . . . . 471--476 Theresa Julia Zielinski and Raymond Alcide Poirier and Michael Roy Peterson and Imre G. Csizmadia Conformational study of protonated, neutral, and deprotonated formamide . . 477--485 P. Bischof and G. Friedrich Thermodynamical properties and structural data of radicals calculated by MNDO--UHF . . . . . . . . . . . . . . 486--494 Chistopher Glidewell and Colin Thomson The structure and acid--base properties of methyl and silyl amines and phosphines: an ab-initio SCF study . . . 495--506 R. Lochmann and Th. Weller and D. Deininger An improved description of lone pairs by a modified PCILO method . . . . . . . . 507--511 Charles W. Bock and Mendel Trachtman and Philip George An ab initio study of the relationship between the O H bond length and the harmonic and anharmonic stretching force constants for planar molecules containing C OH, N OH, and O OH groups 512--524 Robert H. Kincaid and Harold A. Scheraga Acceleration of convergence in Monte Carlo simulations of aqueous solutions using the Metropolis algorithm. Hydrophobic hydration of methane . . . . 525--547 Dennis J. Bellville and Ronald Chelsky and Nathan L. Bauld A nonelectrocyclic path from the cyclobutene cation radical to the 1,3-butadiene cation radical . . . . . . 548--551 T. J. Tseng and M. A. Whitehead Localized molecular orbital energies within the CNDO /BW formulation . . . . 552--555 P. Pulay Improved SCF convergence acceleration 556--560 Ross H. Nobes and William R. Rodwell and Leo Radom The 6-31 G$^{++}$ basis set: an economical basis set for correlated wavefunctions . . . . . . . . . . . . . 561--564 Ikchoon Lee and Young Gu Cheun and Kiyull Yang Ab-initio studies on $\pi$-nonbonded and through-bonds interactions in $n$-alkanes, $n$-alkyl radicals, and polymethylene diradicals . . . . . . . . 565--570 Karsten Krogh-Jespersen Electronic states and barriers to internal rotation in silaallenes . . . . 571--579 János Bendl and Ernö Pretscn Conformation analysis of small molecules with PCILO methods . . . . . . . . . . . 580--587 David Hall and K. Barry Sexton A molecular packing analysis of some ferrous porphyrin complexes . . . . . . 588--592 Gianfranco La Manna and Eduardo Venuti Computational study on the interaction of water with 2- and 3-hydroxypyridine and the corresponding pyridones . . . . 593--602 David H. Wertz Book Review: \booktitleDistance geometry and conformational calculations, G. M. Crippen. Research Studies Press, Chichester, New York, 1981, 58 pp. . . . 603--603 John F. Garst Book Review: \booktitleComputational chemistry, An introduction to numerical analysis, A. C. Norris, Wiley, New York, 1981, 454 pp. Price: \$46.95} . . . . . 604--604 Sanibel Symposia Announcements . . . . . . . . . . . . . 605--605 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Colin Thomson and Christopher Glidewell An ab initio study of the relative stabilities of the isomers of CH$_2$N$_2$ and SiH$_2$N$_2$ . . . . . . 1--8 Christopher Glidewell and Colin Thomson Koopmans' theorem ionization potentials of methyl and silyl halides, chalcogenides, amines, and phosphines: an ab initio SCF study . . . . . . . . . 9--14 M. Eisenstein and F. L. Hirshfeld Substituent effects on the charge density in the formyl group . . . . . . 15--22 J. V. Knop and K. Szymanski and \vZ. Jeri\vcevi\'c and N. Trinajsti\'c Computer enumeration and generation of benzenoid hydrocarbons and identification of bay regions . . . . . 23--32 J. Fernández Rico and J. M. Garcia De La Vega and J. I. Fernández Alonso and P. Fantucci Restricted Hartree--Fock approximation. I. Techniques for the energy minimization . . . . . . . . . . . . . . 33--40 J. Fernández Rico and M. Paniagua and J. I. Fernández Alonso and P. Fantucci Restricted Hartree--Fock approximation. II. Computational aspects of the direct minimization procedure . . . . . . . . . 41--47 G. D. Zeiss and M. A. Whitehead Comparison of RHF, NDDO, and MOM molecular one-electron expectation values calculated using weighted and unweighted STO--NG($\omega$) basis functions . . . . . . . . . . . . . . . 48--52 B. A. Hess Jr. and L. J. Schaad and C. S. Ewig and P. \vCársky Ab initio studies on calicene . . . . . 53--57 M. R. Titchener and R. M. Stimpfle Digital emulation of analog computer techniques for the solution of kinetic systems . . . . . . . . . . . . . . . . 58--67 L. Herzig and A. M. Sapse and G. Snyder Ab initio studies of a proposed mechanism for $N$-nitrosamine formation 68--72 Milan Randi\'c Symmetry properties of chemical graphs. V. Internal rotation in XY$\cdot_3$XY$\cdot_2$XY$_3$ . . . . . . 73--83 Michael J. S. Dewar and Michael L. McKee Ground states of molecules. 56. MNDO calculations for molecules containing sulfur . . . . . . . . . . . . . . . . . 84--103 Alfredo E. Bruno and Ronald P. Steer and Paul G. Mezey The thioketone--enethiol tautomerism of aliphatic thiocarbonyls: an ab initio study . . . . . . . . . . . . . . . . . 104--109 Malcom Bersohn A fast algorithm for calculation of the distance matrix of a molecule . . . . . 110--113 Peter B. D. De La Mare and David Hall and Nicola Pavitt A study by molecular mechanics of the geometric isomers of benzene hexachloride, benzene tetrachloride, and naphthalene tetrachloride . . . . . . . 114--122 Kenny Lipkowitz Book Review: \booktitleProgress in theoretical organic chemistry, volume 3, L. Radom et al. Elsevier, New York, 1982. Price: \$103} . . . . . . . . . . 123--123 R. Bruce King Announcement . . . . . . . . . . . . . . 124--124 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
M. Krauss and W. J. Stevens Electronic structure of UH, UF, and their ions . . . . . . . . . . . . . . . 127--135 Hanno Essén On the general transformation from molecular geometric parameters to Cartesian coordinates . . . . . . . . . 136--141 Per N. Skancke Divinylketone: Conformational preferences. Molecular geometry and vibrational force field in the ground state . . . . . . . . . . . . . . . . . 142--149 G. D. Zeiss and M. A. Whitehead Standard deviation in reduced errors (SDRE): a criterion to assess the relative overall quality of approximate wavefunctions . . . . . . . . . . . . . 150--153 J. Rys and M. Dupuis and H. F. King Computation of electron repulsion integrals using the Rys quadrature method . . . . . . . . . . . . . . . . . 154--157 Michael J. S. Dewar and Henry S. Rzepa Ground states of molecules. 53. MNDO calculations for molecules containing chlorine . . . . . . . . . . . . . . . . 158--169 David M. Bishop and Alain Cartier Dipole polarizability derivatives calculated by the Kirkwood method . . . 170--174 A. S. N. Murthy and Shoba Ranganathan The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides . . . . . . . . . . . . 175--180 Ann Strömberg and Odd Gropen and Ulf Wahlgren Gaussian basis sets for the fourth-row main group elements, In--Xe . . . . . . 181--186 Bernard R. Brooks and Robert E. Bruccoleri and Barry D. Olafson and David J. States and S. Swaminathan and Martin Karplus CHARMM: a program for macromolecular energy, minimization, and dynamics calculations . . . . . . . . . . . . . . 187--217 Hafez Kobeissi and Mounzer Dagher and Mahmoud Korek and Ahmad Chaalan A new treatment of the vibration--Rotation eigenvalue problem for a diatomic molecule . . . . . . . . 218--225 Janet E. Del Bene Molecular orbital theory of the hydrogen bond. XXX. Water-cytosine complexes . . 226--233 Toshikazu Takada and Michel Dupuis and Harry F. King Molecular symmetry. IV. The coupled perturbed Hartree--Fock method . . . . . 234--240 William J. Pietro and Warren J. Hehre Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals . . . . . . . . . . . 241--251 Hanspeter Huber and Zdzis\law Latajka Proton and lithium cation affinities calculated with floating orbital geometry optimization (FOGO) . . . . . . 252--259 P. Palmieri and G. Poggi and J. Vrbancich Electronic optical activity of (-)-$\alpha$-phellandrene . . . . . . . 260--266 Michael I. Davis and M. Lawrence Ellzey Jr. A technique for determining the symmetry properties of molecular graphs . . . . . 267--275 Robert F. Hout Jr. and William J. Pietro and Warren J. Hehre Orbital photography . . . . . . . . . . 276--282 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
B. Thimme Gowda and Sidney W. Benson Energetics and structure of the hydrated gaseous halide anions . . . . . . . . . 283--293 Timothy Clark and Jayaraman Chandrasekhar and Günther W. Spitznagel and Paul von Ragué Schleyer Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li--F . . . . . . . . . . . . 294--301 K. Balasubramanian Computer generation of the symmetry elements of nonrigid molecules . . . . . 302--307 Katarina Byström Molecular mechanics studies of enthalpies of formation and strain energies of azoxyalkanes . . . . . . . . 308--312 Peter H. Berens and Kent R. Wilson Molecular mechanics with an array processor . . . . . . . . . . . . . . . 313--332 Andrezej Sawaryn and Bernd Leps and Hans Bradaczek Energetics of the neighbor exclusion model of intercalation . . . . . . . . . 333--336 Philip Phillips and Ernest R. Davidson Theory of the radiative lifetime of the $^3$B$_1$ state of SO$_2$ . . . . . . . 337--344 Theresa Julia Zielinski Uracil--4-Hydroxyuracil tautomerism revisited . . . . . . . . . . . . . . . 345--349 M. Klobukowski Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag$_2$ . . . . . . . . . . . . . . . . . 350--361 R. Sanjeevi and R. Nagarajan and V. Sri Ram Multicollinearity and some applications in biological chemistry . . . . . . . . 362--365 Kenneth J. Miller and Paul Kowalczyk and Wolfgang Segmuller and George Walker Interactions of molecules with nucleic acids. VII. Evaluation and presentation of steric contours and molecules in bonding sites . . . . . . . . . . . . . 366--378 Charles Bock and Mendel Trachtman and Ann Schmiedekamp and Philip George and Tin S. Chin Intramolecular interaction effects and the structure of N$_2$OS and N$_2$O$_2$: an ab initio study . . . . . . . . . . . 379--389 Nohad Gresh A theoretical study of the interaction of monomethylammonium with double-stranded oligonucleotides . . . . 390--398 Norman L. Allinger and Heather L. Flanagan Isotope effects in molecular mechanics (MM 2). Calculations deuterium compounds 399--403 Timothy Clark Three-electron bonds. III. Phosphorus and chlorine $\sigma$* radical cations 404--409 Karl Jug and Gerhard Hahn Properties of excited states of aromatic rings containing nitrogen . . . . . . . 410--418 Theresa Julia Zielinski and Raymond Alcide Poirier and Michael Roy Peterson and Imre G. Csizmadia A water-mediated tautomerism mechanism in formamide and amidine. An ab initio study . . . . . . . . . . . . . . . . . 419--427 Frank A. A. M. De Leeuw and Cornelis Altona Computer-assisted pseudorotation analysis of five-membered rings by means of proton spin--spin coupling constants: Program PSEUROT . . . . . . . . . . . . 428--437 Frank A. A. M. De Leeuw and Aart A. Van Beuzekom and Cornelis Altona Through-Space effects on vicinal proton spin--spin coupling constants mediated via hetero atoms: Nonequivalence of cis couplings in five-membered rings . . . . 438--448 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Tetsuro Oie and Gilda H. Loew and Stanley K. Burt and Robert D. Macelroy Ab initio study of catalyzed and uncatalyzed amide bond formation as a model for peptide bond formation: Ammonia-Glycine reactions . . . . . . . 449--460 C. M. Venkatachalam and D. W. Urry Theoretical conformational analysis of the Gramicidin a transmembrane channel. I. Helix sense and energetics of head-to-head dimerization . . . . . . . 461--469 Stephen M. Adams and Shelton Bank Calculations on the diphenylmethyl anion 470--481 Paul G. Mezey and Ernst-C. Hass The propagation of basis-set error and geometry optimization in ab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties . . . . 482--487 Chia-Chung Chen and Marye Anne Fox Reaction path calculations for the interaction of the ethylene radical cation with triplet oxygen . . . . . . . 488--493 V. J. Klimkowski and J. N. Scarsdale and Lothar Schäfer Ab initio studies of structural features not easily amenable to experiment. 25. Conformational analysis of methyl propanoate and comparison with the methyl ester of glycine . . . . . . . . 494--498 Robert F. Hout Jr. and Beverly A. Levi and Warren J. Hehre A method for the calculation of normal-mode vibrational frequencies using symmetry coordinates. Application to the calculation of secondary deuterium isotope effects on carbocations . . . . . . . . . . . . . . 499--505 W. A. Sokalski and P. C. Hariharan and Joyce J. Kaufman Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations . . . . 506--512 A. C. Hopkinson and M. A. McKinney and M. H. Lien A theoretical study of $\alpha$-substituted isopropyl and cyclopropyl anions . . . . . . . . . . . 513--523 Dale Spangler and Ian Henderson Williams and Gerald M. Maggiora Determination and characterization of a transition structure for water--formaldehyde addition . . . . . . 524--541 Michael J. S. Dewar and Eamonn Healy Ground states of molecules. 64. MNDO calculations for compounds containing bromine . . . . . . . . . . . . . . . . 542--551 D. J. Mullally and J. W. McIver Jr. Faster finite-difference calculations of molecular properties . . . . . . . . . . 552--555 R. L. Brown Counting of resonance structures for large benzenoid polynuclear hydrocarbons 556--562 Tse-Chiang Chang Orbital relaxation in the Rydberg series of the lithium atom. An excited state SCF calculation . . . . . . . . . . . . 563--566 R. Bonaccorsi and R. Cimiraglia and J. Tomasi Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects . . . . . . . 567--577 J. Waite and M. G. Papadopoulos Extended basis CNDO calculations of linear and nonlinear electric susceptibilities of some molecular dianions and carbonions using coupled Hartree--Fock perturbation theory . . . 578--584 Haruo Hosoya and Noriko Ohkami Operator technique for obtaining the recursion formulas of characteristic and matching polynomials as applied to polyhex graphs . . . . . . . . . . . . . 585--593 George P. Ford and John D. Scribner MNDO calculations of proton and methyl-and ethyl-cation affinities of neutral carbon, nitrogen, and oxygen bases . . . . . . . . . . . . . . . . . 594--604 Kenny Lipkowitz Book Review: \booktitleMolecular mechanics, by Ulrich Burkert and Norman L. Allinger, published by the American Chemical Society, 1982. 339 pages, \$64.95} . . . . . . . . . . . . . . . . 605--605 Anonymous The 1984 Florida Coast Sanibel Symposium, Sheraton Palm Coast Resort Inn, Florida, March 1--15, 1984 . . . . 606--606 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Christopher Glidewell and Colin Thomson Ab initio calculations on the effect of different basis sets and electron correlation on the transition state for the reactions HNC $\rightleftharpoons$ HCN and BCN $\rightleftharpoons$ BNC . . 1--10 Alfred Karpfen and Anton Beyer Ab initio studies on polymers. VI. Torsional potential in regular polyethylene chains . . . . . . . . . . 11--18 Alfred Karpfen and Anton Beyer Ab initio studies on polymers. VII. Polyoxymethylene . . . . . . . . . . . . 19--23 F. S. Kuhl and G. M. Crippen and D. K. Friesen A combinatorial algorithm for calculating ligand binding . . . . . . . 24--34 N. Colin Baird MNDO study of catenated sulfur: the molecules and ions S$_3$ to S$_8$ . . . 35--43 Raymond A. Bair and Thomas H. Dunning Jr. Quantum chemistry with an attached processor . . . . . . . . . . . . . . . 44--55 S. Ehrenson Solvent dielectric attenuation of substituent effects. Dependence on boundary representation in prolate spheroidal cavity models . . . . . . . . 56--63 C. M. Venkatachalam and D. W. Urry Theoretical analysis of gramicidin A transmembrane channel. II. Energetics of helical librational states of the channel . . . . . . . . . . . . . . . . 64--71 John T. Egan and Robert D. MacElroy Calculating the electrostatic potential of molecular models with separate evaluations by conventional, vector, and array processors . . . . . . . . . . . . 72--83 H. Kondo and H. H. Jaffé and H. Y. Lee and William J. Welsh Geometry optimization using symmetry coordinates . . . . . . . . . . . . . . 84--88 Kenneth J. Miller and Paul J. Kowalczyk Interactions of molecules with nucleic acids. IX. Evaluation and presentation of electrostatic contours on a steric surface with the removal of hidden lines 89--103 Joaquin Cortés and Heinrich Puschmann and Eliana Valencia On computationally adjusting the Hill equation of adsorption . . . . . . . . . 104--112 Anonymous Announcement . . . . . . . . . . . . . . 113--113 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
S. G. Lieb and W. L. Perry and J. W. Bevan Theoretical development of a Gaussian potential function in the description of the radial portion of isotropic bending vibrations . . . . . . . . . . . . . . . 115--121 V. J. Klimkowski and P. Van Nuffel and L. Van Den Enden and C. Van Alsenoy and H. J. Geise and J. N. Scarsdale and Lothar Schäfer Ab initio studies of structural features not easily amenable to experiment. 30. Conformational analysis and molecular structures of propanal and butanal . . . 122--128 U. Chandra Singh and Peter A. Kollman An approach to computing electrostatic charges for molecules . . . . . . . . . 129--145 Jan Andzelm and Mariusz K\lobukowski and El\.zbieta Radzio-Andzelm Compact contracted Gaussian-type basis sets for halogen atoms. Basis-set superposition effects on molecular properties . . . . . . . . . . . . . . . 146--161 Carl Trindle Microcomputer-aided instruction and research in group theory . . . . . . . . 162--169 Clifford E. Felder and Abraham Shanzer and Shneior Lifson Initial conformations of macrocyclic compounds with rotational symmetry generated from a molecular fragment . . 170--174 V. J. Klimkowski and Lothar Schäfer and Robert K. Bohn Ab initio studies of structural features not easily amenable to experiment. 32. Conformational analysis and molecular structures of isopropyl and ethyl formate and comparison with spectroscopic data . . . . . . . . . . . 175--181 Janos Szamosi and Z. A. Schelly Treatment of multiexponential decay data by the method of zero determinants . . . 182--185 Janos Szamosi and Sandor Kristyan Experimental mathematics. I. Computational study on the limit cycle behavior of a two-dimensional chemical oscillator . . . . . . . . . . . . . . . 186--189 Choi Chuck Lee and Ernst C. Hass and Craig A. Obafemi and Paul G. Mezey A theoretical study on the protonation of cycloalkanes C$_n$H$_{2n}$ ($n = 3$ to $6$) . . . . . . . . . . . . . . . . 190--196 Kenneth B. Wiberg Group equivalents for converting ab initio energies to enthalpies of formation . . . . . . . . . . . . . . . 197--199 James Kao and Jeffrey I. Seeman Conformational analysis of allylamine. An ab initio molecular orbital study . . 200--206 G. D. Zeiss and M. A. Whitehead Comparison of the RHF, NDDO, and MOM molecular one-electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents . . . . . . . . . . . . . 207--215 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Ikchoon Lee and Jeoung Ki Cho and Bon-Su Lee Determination of reactivity by MO theory. 27. Molecular orbital study of the gas-phase decarboxylation of but-3-enoic acid . . . . . . . . . . . . 217--224 R. D. Tewari and P. C. Mishra A directing effect of $n$--$\pi^*$ transitions on electronic charges . . . 225--229 Santiago Olivella and Felix Urpi and Jaume Vilarrasa Evaluation of MNDO calculated proton affinities . . . . . . . . . . . . . . . 230--236 Richard D. Gilliom A computational study of the reaction of methane with methyl radical . . . . . . 237--240 D. Theodore Baldwin and Wayne L. Mattice and Richard D. Gandour Molecular mechanics assessment of the configurational statistics of polyoxyethylene . . . . . . . . . . . . 241--247 Camillo Tosi A quantum mechanical study of the equilibrium between 1,4- and 1,6-dialkylcyclooctatetraenes . . . . . 248--251 Lars-Olof Pietilä and Kjeld Rasmussen A program for calculation of crystal conformations of flexible molecules using convergence acceleration . . . . . 252--260 S. H. M. Nilar and Serafin Fraga Molecular associations: Values of the expansion parameters for new classes of atoms . . . . . . . . . . . . . . . . . 261--262 R. Cimiraglia and M. Persico and J. Tomasi and O. P. Charkin Electron correlation and relative energetic characteristics of complex hydrides of light elements. I. Beryllohydrides . . . . . . . . . . . . 263--271 W. F. van Gunsteren and H. J. C. Berendsen and F. Colonna and D. Perahia and J. P. Hollenberg and D. Lellouch On searching neighbors in computer simulations of macromolecular systems 272--279 P. \vCársky and B. A. Hess Jr. and L. J. Schaad Use of molecular symmetry in two-electron integral transformation: an MP 2 program compatible with HONDO 5 . . 280--287 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Anonymous Preface . . . . . . . . . . . . . . . . 290--290 Mark Froimowitz and P. Salva and G. J. Hite and G. Gianutsos and P. Suzdak and R. Heyman Conformational properties of $\alpha$- and $\beta$-azabicyclane opiates. The effect of conformation on pharmacological activity . . . . . . . . 291--298 A. Y. Meyer Remarks on the molecular mechanical calculations of functionalized hydrocarbons . . . . . . . . . . . . . . 299--306 Petko M. Ivanov and Eiji \=Osawa Remarks on the analysis of torsional energy surfaces of cycloheptane and cyclooctane by molecular mechanics . . . 307--313 B. van de Graaf and J. M. A. Baas The Lagrange multiplier method for manipulating geometries. Implementation and applications in molecular mechanics 314--321 G. Delgado-Barrio and P. Villarreal and P. Mareca and J. A. Beswick Vibrational predissociation of the van der Waals complex Ne\dottedbondI$_2$(B$3\Pi$). A quasiclassical approach . . . . . . . . 322--325 Leif Nòrskov-Lauritsen and Norman L. Allinger A molecular mechanics treatment of the anomeric effect . . . . . . . . . . . . 326--335 Remo A. Masut and Joseph N. Kushick The molecular mechanics of valinomycin. I. Energy minimization calculations on the uncomplexed ionophore . . . . . . . 336--342 Giorgio Favini and Giorgio Moro and Roberto Todeschini and Massimo Simonetta Conformational studies of octalene and its benzo-derivatives . . . . . . . . . 343--348 Jean-Marie André and Daniel P. Vercauteren and Joseph G. Fripiat Electron density and related properties in stereoregular polymers and biopolymers . . . . . . . . . . . . . . 349--352 W. L. Perry A monotone iterative technique for solution of $p$th order ($p < 0$) reaction--diffusion problems in permeable catalysis . . . . . . . . . . 353--357 Michael J. S. Dewar and Eamonn F. Healy and James J. P. Stewart Ground states of molecules. 67. MNDO Calculations for compounds containing iodine . . . . . . . . . . . . . . . . . 358--362 Richard Lavery and Krystyna Zakrzewska and Alberte Pullman Optimized monopole expansions for the representation of the electrostatic properties of the nucleic acids . . . . 363--373 Shigeru Ikuta Ab initio MO calculations on the acidities of water and methanol, and hydrogen bond energies of the conjugate ions with a water molecule . . . . . . . 374--380 Janet E. Del Bene Geometry, basis set, and correlation energy dependence of computed protonation energies of imino bases . . 381--386 K. Balasubramanian Computer generation of the characteristic polynomials of chemical graphs . . . . . . . . . . . . . . . . . 387--394 Charles W. Bock and Philip George and Mendel Trachtman Rotation about the C N bond in 2-aza-1,3-butadiene and the N N bond in 2,3-diaza-1,3 butadiene: a molecular orbital study . . . . . . . . . . . . . 395--410 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Jill E. Gready The value of the $\pi$-bond order--bond length relationship in geometry prediction and chemical bonding interpretation . . . . . . . . . . . . . 411--426 N. Mercau and R. Aroca and E. A. Robinson and J. Aron and J. Bunnell and T. A. Ford Molecular vibrational constants of some simple polyatomic molecules. Methyl, silyl, and germyl halides . . . . . . . 427--440 David Hall and Nicola Pavitt An appraisal of molecular force fields for the representation of polypeptides 441--450 K. Siam and V. J. Klimkowski and J. D. Ewbank and Lothar Schäfer and C. Van Alsenoy Ab initio studies of structural features not easily amenable to experiment. 38. Structural and conformational investigations of propanoic, 2-methylpropanoic, and butanoic acid . . 451--456 M. A. Leugers and C. J. Seliskar A rotation--torsion vibronic band contour program . . . . . . . . . . . . 457--465 Theresa Julia Zielinski and Raymond Alcide Poirier Examination of formamide, formamidic acid, amidine dimers, and the double proton transfer transition states involving these dimers . . . . . . . . . 466--470 A. K. Rappé Vectorization of quantum chemical algorithms: MC--SCF procedures . . . . . 471--479 Michael J. S. Dewar and Marye Anne Fox and Kay A. Campbell and Chia-Chung Chen and James E. Friedheim and Mary K. Holloway and Shi Choon Kim and Phillip B. Liescheski and Ali M. Pakiari and Tze-Pei Tien and Eve G. Zoebisch Calculation of energies of excited states using MNDO . . . . . . . . . . . 480--485 A. J. Hopfinger and R. A. Pearlstein Molecular mechanics force-field parameterization procedures . . . . . . 486--499 Charles W. Bauschlicher Jr. On the calculation of transition moments between states described in different orbital basis . . . . . . . . . . . . . 500--505 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Mark Froimowitz and Peter Kollman A study of the biologically active conformers for prodine opiates and their derivatives . . . . . . . . . . . . . . 507--516 V. J. Klimkowski and P. Pulay and J. D. Ewbank and D. C. McKean and Lothar Schäfer Critical comparison of the ab initio and spectroscopic methyl-C\bondH bond length difference in acetyl compounds, CH$_3$C(\doublebondO)X . . . . . . . . . 517--522 Mihaly Mezei and David L. Beveridge Generic solvent sites in a crystal . . . 523--527 Ahmed A. Hasanein The ground state potential energy surface of methyl fluoride dimer . . . . 528--534 J. M. André and D. P. Vercauteren and V. P. Bodart and J. G. Fripiat Ab initio calculations of the electronic structure of helical polymers . . . . . 535--547 Gordon M. Crippen Conformational analysis by scaled energy embedding . . . . . . . . . . . . . . . 548--554 Karl Jug A unified treatment of valence and bond order from density operators . . . . . . 555--561 Raymond J. Abraham and Brian Hudson Approaches to charge calculations in molecular mechanics. 2 Resonance effects in conjugated systems . . . . . . . . . 562--570 Helena Dodziuk Classical conformational analysis of strained organic molecules. I. $[l, m, n]$ Propellanes with $l, m, n$ equal to $2$, $3$, and $4$ . . . . . . . . . . . 571--575 Mounzer Dagher and Hafez Kobeissi On the diatomic vibration--rotation eigenvalue equation: Highly accurate results for high levels . . . . . . . . 576--580 C. Raychaudhury and S. K. Ray and J. J. Ghosh and A. B. Roy and S. C. Basak Discrimination of isomeric structures using information theoretic topological indices . . . . . . . . . . . . . . . . 581--588 Peter R. Taylor Analytical MCSCF energy gradients: Treatment of symmetry and CASSCF applications to propadienone . . . . . . 589--597 Jimmy W. Viers and John C. Schug and Michael D. Stovall and Jeffrey I. Seeman MNDO study of reaction pathways for S$_N$2 reactions. Menschutkin reaction potential energy surfaces . . . . . . . 598--605 Ikchoon Lee and Eun Sook Han and Jae Young Choi A MINDO /3 study of the hetero-Diels--Alder reaction . . . . . . 606--611 Eric Magnusson Substituent effects in second-row molecules: Basis set performance in calculations of normal valency phosphorus and sulfur compounds . . . . 612--628 Ovanes Mekenyan and Danail Bonchev and Alexandru T. Balaban Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). V. New topological indices, ordering of graphs, and recognition of graph similarity . . . . . . . . . . . . 629--639 T. T. Nguyen and P. N. Raychowdhury and D. D. Shillady Application of an ion-fitted pseudopotential to HF, H$_2$O, NH$_3$, BeO, and HCl in a Gaussian lobe basis 640--649 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
A. Y. Meyer and F. R. F. Forrest Towards the convergence of molecular-mechanical force fields . . . 1--4 U. Chandra Singh and Peter Kollman Energy component analysis calculations on neutral atom \ldots base interactions 5--8 J. Dreux and P. Lhoste and M. Moreau and J. Royer Studies of a proposed mechanism for the reaction between 2H-pyran-2-ones and organomagnesium compounds . . . . . . . 9--12 Lawrence B. Harding and Walter C. Ermler Polyatomic, anharmonic, vibrational--rotational analysis. Application to accurate ab initio results for formaldehyde . . . . . . . . 13--27 Gilles Klopman and Krishnan Namboodiri and Melvin Schochet Simple method of computing the partition coefficient . . . . . . . . . . . . . . 28--38 F. J. Olivares Del Valle and S. Tolosa and A. Lopez Piñeiro and A. Requena Ab initio calculations of intermolecular potentials. The ground state of the Ar H$_2$ van der Waals molecule . . . . . . 39--45 James E. Boggs and Zefu Niu Ab initio calculation of amine out-of-plane angles . . . . . . . . . . 46--55 W. Lees and S. Manoli and M. A. Whitehead The $\alpha$ and $\alpha$ parameters for spin polarized Hartree--Fock--Slater calculations . . . . . . . . . . . . . . 56--60 Lothar Schäfer and V. J. Klimkowski and C. Van Alsenoy and J. D. Ewbank and J. N. Scarsdale Ab initio studies of structural features not easily amenable to experiment. 42. Molecular geometries and conformational analysis of methylbutanoate . . . . . . 61--67 Beverley G. Eatock and William L. Waltz and Paul G. Mezey Ab initio SCF MO calculations on the reactions of hydroxyl radical with imidazole and monoprotonated imidazole 68--75 A. Streitwieser Jr. Book Review: \booktitleAb initio molecular orbital calculations for chemists, by W. G. Richards and D. L. Cooper, 2nd ed., Clarendon, Oxford, 1983 76--76 L. A. Carreira Book Review: \booktitleMinicomputer in the laboratory, by James W. Cooper, Wiley, New York, 1983, 381 pp. Price: \$29.00} . . . . . . . . . . . . . . . . 76--77 Richard Cramer Book Review: \booktitleLogic and combinational algorithms for drug design, by V. E. Golender and A. B. Rosenblit, John Wiley, New York, 289 pp. \$63.95 (1984)} . . . . . . . . . . . . 77--77 Anonymous Announcement . . . . . . . . . . . . . . 78--78 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Ikchoon Lee and Bon-Su Lee and Jae Young Choi Theoretical study of the gas-phase reaction of hydrogen isocyanate with water . . . . . . . . . . . . . . . . . 79--87 P. J. A. Ruttink and M. M. M. Van Schaik On the use of perturbation theory corrections to numerically selected MRDCI calculations . . . . . . . . . . . 88--92 B. Thimme Gowda and B. S. Sherigara and Sidney W. Benson Potential functions for alkali halide molecules . . . . . . . . . . . . . . . 93--107 Mario A. Natiello and Héctor F. Reale and Jorge A. Medrano A generalized formalism of the quantum theory of valence and bonding . . . . . 108--115 Shigeru Ikuta Theoretical study of the relative stabilities of H$^+$ (X)$_2$ and H$^+$ (X)$_3$ conformers and their clustering energies: X CO and N$_2$ . . . . . . . . 116--121 Ramamani Ramaraj and K. Balasubramanian Computer generation of matching polynimials of chemical graphs and lattices . . . . . . . . . . . . . . . . 122--141 Carol M. Kirkpatrick and Dennis S. Marynick Localized molecular orbital studies of transition metal complexes. II: Simple $\pi$-accepting ligands . . . . . . . . 142--147 Remo A. Masut and Joseph N. Kushick The molecular mechanics of valinomycin. II: Comparative studies of alkali ion binding . . . . . . . . . . . . . . . . 148--155 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Mustafa R. Ibrahim and Paul von Ragué Schleyer Atom equivalents for relating ab initio energies to enthalpies of formation . . 157--167 Paul Redfern and Steve Scheiner Effects of alkylation upon the proton affinities of nitrogen and oxygen bases 168--172 Raymond J. Abraham and Brian Hudson Charge calculations in molecular mechanics. III: Amino acids and peptides 173--181 Per E. M. Siegbahn An investigation of NO$_3$ as a possible intermediate in the oxidation of nitric oxide . . . . . . . . . . . . . . . . . 182--188 Gernot Frenking and Wolfram Koch and Michael Schaale Ab initio investigation of the potential energy surfaces of C$_2$H$_2$F$_2$ and C$_2$H$_2$F$_2^+$ . . . . . . . . . . . 189--199 Reinhart Ahlrichs and Hans-Joachim Böhm and Claus Ehrhardt and Peter Scharf and Heinz Schiffer and Hans Lischka and Michael Schindler Implementation of an electronic structure program system on the CYBER 205 . . . . . . . . . . . . . . . . . . 200--208 Mary M. Gilbert and Jack J. Donn and Martha Peirce and Kenneth R. Sundberg and Klaus Ruedenberg Pictorial representation of three-dimensional electron distributions through a perspective view of contour diagrams in a set of parallel planes . . 209--215 L. Nòrskov-Lauritsen and H. B. Bürgi Cluster analysis of periodic distributions; application to conformational analysis . . . . . . . . 216--228 G. L. Silver Operational method of data treatment . . 229--236 Hiroshi Tatewaki A systematic preparation of new contracted Gaussian-type orbitals. IX [54/5], [64/5], [64/6], [74/6], [74/7] and MAXI-1--MAXI-5 from Li to Ne . . . . 237--248 Stephen H. Fleischman and Eugen E. Weltin and C. Hackett Bushweller Stereodynamics of triethylamine: Molecular mechanics calculations on the direct rotational racemization of the C$_3$-symmetric conformers . . . . . . . 249--255 Kwang S. Kim Microscopic effect of an applied voltage on the solvated gramicidin a transmembrane channel in the presence of Na$^+$ and K$^+$ cations . . . . . . . . 256--263 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Krystyna Zakrzewska and Alberte Pullman Optimized monopole expansions for the representation of the electrostatic properties of polypeptides and proteins 265--273 M. H. Lien and A. C. Hopkinson A theoretical study of $\alpha$-substituted cyclopropyl and isopropyl radicals . . . . . . . . . . . 274--281 T. C. Chang and Chien Hua Pao and Chen-Shiung Hsue Orbital relaxation in the Rydberg series of the He atom . . . . . . . . . . . . . 282--286 M. Krauss and W. J. Stevens and Harold Basch Relativistic effective potential SCF calculations of AgH and AuH . . . . . . 287--295 Janet E. Del Bene Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases . . . . . . . 296--301 Christof Graimann and Helmut Hönig and Klaus Hummel and Franz Stelzer Molecular mechanics calculations on cyclopentenyl compounds, products obtained by olefin metathesis of norbornadiene derivatives . . . . . . . 302--311 P. Mach and O. Kysel Comparison between 6-31 + bond functions and 6-31 G* basis sets in UMP calculations of dissociation energies of the first row element compounds. I . . . 312--315 Alexandru T. Balaban and Petru Filip and Teodor-Silviu Balaban Computer program for finding all possible cycles in graphs . . . . . . . 316--329 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Norman L. Allinger and Lothar Schäfer and K. Siam and V. J. Klimkowski and C. Van Alsenoy The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygen 331--342 J. P. François and R. Voets and L. C. Van Poucke General expressions for monocenter repulsion integrals in a basis of real atomic orbitals . . . . . . . . . . . . 343--349 Arup K. Ghose and Gordon M. Crippen Geometrically feasible binding modes of a flexible ligand molecule at the receptor site . . . . . . . . . . . . . 350--359 Mounzer Dagher and Hafez Kobeissi Highly accurate vibration--rotation Franck--Condon factors for high levels 360--367 Günter Häfelinger and Claus Regelmann Ab initio STO-3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl . . . . . . . . . 368--376 Jill E. Gready Theoretical studies on pteridines. 2. Geometries, tautomer, ionization and reduction energies of substrates and inhibitors of dihydrofolate reductase 377--400 Otto Ermer and Petko M. Ivanov and Eiji Osawa Conformational properties of permethylcyclohexane as compared to cyclohexane: a force field study . . . . 401--428 P. \vCársky and J. Fabian and B. A. Hess Jr. and L. J. Schaad An efficient UMP2 program . . . . . . . 429--431 N. Pattabiraman and M. Levitt and T. E. Ferrin and R. Langridge Computer graphics in real-time docking with energy calculation and minimization 432--436 Richard D. Gilliom and Jean-Paul Beck and William P. Purcell An MNDO treatment of sigma values . . . 437--440 J. Sánchez-Marín and E. Ortí and F. Tomás Study of a medium-size biological molecular association by means of a pair potential semiempirical approach: $\beta$-carboline--lumiflavin . . . . . 441--446 K. Balasubramanian and R. Ramaraj Computer generation of king and color polynomials of graphs and lattices and their applications to statistical mechanics . . . . . . . . . . . . . . . 447--454 Christian Schoenenberger and Wendell Forst Computational aspects of Laplace transform inversion of thermal unimolecular rate constant . . . . . . . 455--461 P. Fantucci and V. Bona\vciC\'c-Koutecký and J. Koutecký Usefulness of modified virtual orbitals in multireference CI procedure illustrated by calculations on lithium clusters . . . . . . . . . . . . . . . . 462--468 Alexander F. Sax Pseudopotential calculations on Si$_2$H$_6$ and Si$_2$H$_4$ . . . . . . 469--477 Tommy Liljefors and Norman L. Allinger A note on torsional force constants in molecular mechanics for a methyl group attached to a conjugated system . . . . 478--480 Joel I. Gersten and Anne Marie Sapse Solvent-effect investigations through the use of an extended Born equation . . 481--485 Bon-Su Lee and Ikchoon Lee and Chang Hyun Song and Jae Young Choi Theoretical studies on the hydrogen atom transfer reaction . . . . . . . . . . . 486--491 Gilles Klopman and Alexander N. Kalos Causality in structure--activity studies 492--506 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Karl Jug and Sabine Buss Comparative studies on the reactivity of molecules by atomic valences . . . . . . 507--513 François Morin Computation of reequilibration data in solids . . . . . . . . . . . . . . . . . 514--519 J. Andzelm and E. Radzio and D. R. Salahub Compact basis sets for LCAO-LSD calculations. Part I: Method and bases for Sc to Zn . . . . . . . . . . . . . . 520--532 E. Radzio and J. Andzelm and D. R. Salahub Compact basis sets for LCAO-LSD calculations. Part II: Tests for Cr$_2$ and Ni$_4$ . . . . . . . . . . . . . . . 533--537 Alexandru T. Balaban and Ovanes Mekenyan and Danail Bonchev Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms . . . . . . . . . . . . . . . . . 538--551 Ovanes Mekenyan and Danail Bonchev and Alexandru T. Balaban Unique description of chemical structures on hierarchically ordered extended connectivities (HOC procedures). II. Mathematical proofs for the HOC algorithm . . . . . . . . . . . 552--561 Alexandru T. Balaban and Ovanes Mekenyan and Danail Bonchev Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). III. Topological, chemical, and stereochemical coding of molecular structure . . . . . . . . . . . . . . . 562--569 V. J. Klimkowski and J. P. Manning and Lothar Schäfer Molecular structures and intramolecular interactions in dimethyl cyclohexane isomers . . . . . . . . . . . . . . . . 570--580 S. Topiol and G. Mercier and R. Osman and H. Weinstein Computational schemes for modeling proton transfer in biological systems: Calculations on the hydrogen bonded complex [CH$_3$OH $\cdot$ H $\cdot$ NH$_3$]$^+$ . . . . . . . . . . . . . . 581--586 Nikolai Ralev and Stoyan Karabunarliev and Ovanes Mekenyan and Danail Bonchev and Alexandru T. Balaban Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). VIII. General principles for computer implementation . . . . . . 587--591 Charles W. Bock and Mendel Trachtman and Philip George The effect of including polarization functions on the geometrical parameters calculated for benzene, fluorobenzene and cyanobenzene . . . . . . . . . . . . 592--597 E. R. Canfield and R. W. Robinson and D. H. Rouvray Determination of the Wiener molecular branching index for the general tree . . 598--609 A. Allouche and G. Pouzard Ishtar: an interactive system for quantitative investigation on dipolar and quadrupolar spin-lattice relaxation 610--613 Mary-Beth Krogh-Jespersen Theoretically derived absorption and MCD spectral data for the cellular species produced in the hydrolysis of cis-diamminedichloroplatinum(II) . . . . 614--624 G. A. Crowder and Lorelei Lynch Conformational analysis of some dimethylheptanes with the aid of normal coordinate calculations . . . . . . . . 625--633 H. L. Nguyen and H. Khanmohammadbaigi and E. Clementi A parallel molecular dynamics strategy 634--646 A. C. Diz and R. H. Contreras and M. A. Natiello and H. O. Gavarini The through-space transmission of $^{31}$P--$^{31}$P coupling constants 647--651 Linda Throckmorton and Dennis S. Marynick Systematic errors in the total energy of molecular wave functions calculated within the PRDDO approximations . . . . 652--655 K. Balasubramanian Characteristic polynomials of organic polymers and periodic structures . . . . 656--661 Kenny B. Lipkowitz and Christopher Uhegbu and Adel M. Naylor and Robert Vance Structural features of benzylic carbanions. A theoretical study . . . . 662--673 Anonymous Announcement . . . . . . . . . . . . . . 674--674 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
James P. Ritchie The effects of vinylic and allylic fluorine substitution in iso-butylene 1--12 Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics-toyocamycin . . . . . . . . 13--19 Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: Tubercidin . . . . . . . . 20--29 Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury and S. N. Tiwari Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: Sangivamycin . . . . . . . 30--34 Milan Randi\'c and David O. Oakland and Douglas J. Klein Symmetry properties of chemical graphs. IX. The valence tautomerism in the P$_7^{3-}$ skeleton . . . . . . . . . . 35--54 J. A. Sordo and S. Fraga Molecular associations: Values of the expansion parameters for new classes of atoms . . . . . . . . . . . . . . . . . 55--57 Olle Teleman and Bo Jönsson Vectorizing a general purpose molecular dynamics simulation program . . . . . . 58--66 Takeshi Kikuchi and George Némethy and Harold A. Scheraga Spatial geometric arrangements of disulfide-crosslinked loops in proteins 67--88 Anonymous Symposium on Computational and Mathematical Chemistry. Satellite Symposium of the Canadian Institute of Chemistry Conference Saskatoon, Canada, June 1--4, 1986 . . . . . . . . . . . . 89--89 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Herman Halim and Nikolaus Heinrich and Wolfram Koch and Jochen Schmidt and Gernot Frenking MINDO/3 and MNDO calculations of closed- and open-shell cations containing C, H, N, and O . . . . . . . . . . . . . . . . 93--104 Massimo Ragazzi and Dino R. Ferro and Augusto Provasoli A force-field study of the conformational characteristics of the iduronate ring . . . . . . . . . . . . . 105--112 H. R. Karfunkel A fast algorithm for the interactive docking maneuver with flexible macromolecules and probes . . . . . . . 113--128 Malcolm Bersohn and Shizuo Fujiwara and Yuzuru Fujiwara A method for the machine detection of near equivalence of major substructures in a molecule . . . . . . . . . . . . . 129--139 Michael J. S. Dewar and Charles H. Reynolds An improved set of MNDO parameters for sulfur . . . . . . . . . . . . . . . . . 140--143 A. Y. Meyer Molecular mechanics and molecular shape. III. Surface area and cross-sectional areas of organic molecules . . . . . . . 144--152 Charles W. Bock and Mendel Trachtman and Philip George The effect of including polarization functions on the geometrical parameters calculated for pyridine . . . . . . . . 153--157 Yaoming Xie and James E. Boggs The computed force constants and vibrational spectra of toluene . . . . . 158--164 Robert E. Bruccoleri and Martin Karplus Spatially constrained minimization of macromolecules . . . . . . . . . . . . . 165--175 B. Jerman-Bla\.zi\vc and I. Fabi\vc and M. Randi\'c Comparison of sequences as a method for evaluation of the molecular similarity 176--188 Chang No Yoon and Mu Shik Jhon Conformational study of the trinucleotide CpGpCp-pentapeptide Gly$_5$ complex: the important role of bridging water in the complex formation 189--200 J. Fernández Rico and M. Paniagua and J. M. García De La Vega and J. I. Fernández-alonso and P. Fantucci A minimal multiconfigurational technique 201--207 G. Delgado-barrio and A. M. Cortina and A. Varadé and P. Mareca and P. Villarreal and S. Miret-artés Matrix elements for anharmonic potentials: Application to I$_2$ Morse oscillator . . . . . . . . . . . . . . . 208--212 Wayne A. Kraus and Albert F. Wagner Vectorization of a classical trajectory code on a Floating Point Systems, Inc. Model 164 attached processor . . . . . . 219--229 Scott J. Weiner and Peter A. Kollman and Dzung T. Nguyen and David A. Case An all atom force field for simulations of proteins and nucleic acids . . . . . 230--252 Anonymous Erratum: Journal of Computational Chemistry, Volume 6, Number 4,pp. 316--329. ``Computer Program for Finding all Possible Cycles in Graphs'' by A. T. Balaban, P. Filip and T.-S. Balaban . . 253--253 Anonymous Preliminary announcement: 6th International Congress on Quantum Chemistry . . . . . . . . . . . . . . . 254--254 Anonymous World Congress of Theoretical Organic Chemists . . . . . . . . . . . . . . . . 255--255 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Anonymous Dedication . . . . . . . . . . . . . . . 257--258 Janet E. Del Bene Basis set and correlation effects on computed lithium ion affinities of some oxygen and nitrogen bases . . . . . . . 259--264 Krishnan Raghavachari and W. D. Reents Jr. and R. C. Haddon Gas-phase nitrosation of benzene: Theoretical investigations . . . . . . . 265--273 Dieter Cremer and JüRgen Gauss An unconventional SCF method for calculations on large molecules . . . . 274--282 A. D. Buckingham and N. C. Handy and J. E. Rice and K. Somasundram and C. Dijkgraaf Reactions involving CO$_2$, H$_2$O, and NH$_3$: the formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid 283--293 Larry A. Curtiss and Carlos A. Melendres and Alan E. Reed and Frank Weinhold Theoretical studies of O$_2^-$:(H$_2$O)$_n$ clusters . . . . . 294--305 Jerry A. Boatz and Mark S. Gordon Ab initio studies of H$_2$PXYH molecules (X, Y = O, S) . . . . . . . . . . . . . 306--320 D. J. Defrees and A. D. McLean Ab initio determination of the proton affinities of small neutral and anionic molecules . . . . . . . . . . . . . . . 321--333 Elmar Kaufmann and Bruce Tidor and Paul von Ragué Schleyer The remarkably invariant interaction energies of lithium first-row compounds with water and with ammonia . . . . . . 334--344 G. Ravishanker and M. Mezei and D. L. Beveridge Conformational stability and flexibility of the ala dipeptide in free space and water: Monte Carlo computer simulation studies . . . . . . . . . . . . . . . . 345--348 Jon Baker and Ross H. Nobes and Leo Radom The evaluation of molecular electron affinities . . . . . . . . . . . . . . . 349--358 K. D. Dobbs and W. J. Hehre Molecular orbital theory of the properties of inorganic and organometallic compounds 4. Extended basis sets for third- and fourth-row, main-group elements . . . . . . . . . . 359--378 Kenneth B. Wiberg Book Review: \booktitleAb Initio Molecular Orbital Theory, by W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, John Wiley, New York, 548pp. Price: \$79.95 (1986)} . . . . . 379--379 Kenny Lipkowitz Book Review: \booktitleA handbook of computational chemistry: A practical guide to chemical structure and energy calculations, by Tim Clark, John Wiley, New York, 332 pp. Price: \$35.00 (1985)} 379--380 Paul von Ragué Schleyer Book Review: Archives, bibliographies, and data bases: How to search the ab initio quantum chemistry literature . . 380--383 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Jon Baker An algorithm for the location of transition states . . . . . . . . . . . 385--395 Knut Faegri Jr. and Jan Almlof Energy-optimized GTO basis sets for LCAO Calculations. A Gradient Approach . . . 396--405 Gernot Frenking and Wolfram Koch and Helmut Schwarz Theoretical Investigations on Fluorine-Substituted Ethylene Dications C$_2$H$_n$F$_{4 - n}^{2+}$ ($n = 0$--$4$) . . . . . . . . . . . . . . . . 406--416 P. M. Viruela-Martín and I. Nebot-Gil and F. Tomás and R. Viruela-Martín MINDO/3 Study of the Rearrangement of 1-Methylcyclohexyl Cation to 1,2-Dimethylcyclopentyl Cation . . . . . 417--427 Jaume Farrás and Santiago Olivella and Albert Solé and Jaume Vilarrasa Substituent Effects on the Low-Lying Singlet and Triplet States of Methylene 428--442 D. J. Klein and G. E. Hite and T. G. Schmalz Transfer-Matrix Method for Subgraph Enumeration: Applications to Polypyrene Fusenes . . . . . . . . . . . . . . . . 443--456 Girija Ganti and J. Andrew McCammon Transport Properties of Macromolecules by Brownian Dynamics Simulation: Vectorization of Brownian Dynamics on the Cyber-205 . . . . . . . . . . . . . 457--463 Raymond A. Poirier and Dariush Majlessi and Theresa J. Zielinski An SCF and CI study of the 1,3 shift in the HX\bondCH\doublebondY $\rightleftharpoons$ X\doublebondCH\bondYH isoelectronic series: X, Y = CH$_2$, NH, and O . . . . 464--475 Jan L. M. Dillen On the Use of Constraints in Molecular Mechanics. Rigid Group Refinement . . . 476--481 P. Iratçabal and D. Liotard Conformational Dynamics of 9,9-Dimethyl-1,5-Dihetero-Spiro [5.5] Undecanes by Molecular Mechanics Calculations: a Three-Dimensional Topological Approach . . . . . . . . . . 482--493 C. Kozmutza and Zs. Ozoróczy An Efficient Method for using Molecular Symmetry. In Advance Selection of Zero Integrals . . . . . . . . . . . . . . . 494--499 Raymond A. Bair Optimization of the Generalized Valence Bond Method for Vector Processors . . . 500--512 Mark Froimowitz Conformational Properties of 3-Phenylpiperidine and 3-Phenylpyrrolidine Opioid Analgesics 513--522 Ljiljana Do\vsen-Mi\'covi\'c Atomic Charges in the Quadrupole Solvation Energy Calculations . . . . . 523--527 Salvatore Profeta Jr. and Rayomand J. Unwalla and Binh T. Nguyen and Frank K. Cartledge A Comparison of the Rotational Potential Functions in Butane, Propylsilane, Ethylmethylsilane, and 1,2-Disilylethane: Ab Initio and MM2 Results . . . . . . . . . . . . . . . . 528--538 You-Hsing Yeh and William H. Fink A Strategy for the Regional Characterization of Potential Energy Surfaces . . . . . . . . . . . . . . . . 539--546 J. V. Knop and W. R. Müller and K. Szymanski and N. Trinajsti\'c On the Enumeration of $2$-Factors of Polyhexes . . . . . . . . . . . . . . . 547--564 Arup K. Ghose and Gordon M. Crippen Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity . . . . . 565--577 Martin Saunders and Ronald M. Jarret A New Method for Molecular Mechanics . . 578--588 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Lennart Nilsson and Martin Karplus Empirical energy functions for energy minimization and dynamics of nucleic acids . . . . . . . . . . . . . . . . . 591--616 Marçal De Oliveira Neto Rapid Location of the Preferred Interaction Sites between Small Polar Molecules and Macromolecules. I. Binding of Water to the Component Units of Nucleic Acids . . . . . . . . . . . . . 617--628 Marçal De Oliveira Neto Rapid Location of the Preferred Interaction Sites between Small Polar Molecules and Macromolecules. II. Binding of Water to a Model Segment of B-DNA . . . . . . . . . . . . . . . . . 629--639 Drago\vs Cvetkovi\'c and Ivan Gutman The Computer System \sc GRAPH: a Useful Tool in Chemical Graph Theory . . . . . 640--644 Roland Sonnenschein and Aatto Laaksonen and Enrico Clementi The Treatment of Rotational Motion in Molecular Dynamics . . . . . . . . . . . 645--647 S. Ehrenson Offcenter Molecular Charge Distribution Corrections to Born Equation Electrostatic Solvation Energies . . . . 648--656 John F. Tinker and Herbert Gelernter Computer Simulation of Metabolic Transformation . . . . . . . . . . . . . 657--665 Paul von Ragué Schleyer and Andrzej Sawaryn and Alan E. Reed and Pavel Hobza The Remarkable Structure of Lithium Cyanide/Isocyanide . . . . . . . . . . . 666--672 Jane J. Ott and Benjamin M. Gimarc Optimized Structures and Relative Stabilities of the Carboranes from Ab Initio Calculations . . . . . . . . . . 673--692 W. A. Sokalski and A. H. Lowrey and S. Roszak and V. Lewchenko and J. Blaisdell and P. C. Hariharan and Joyce J. Kaufman Nonempirical Atom-Atom Potentials for Main Components of Intermolecular Interaction Energy . . . . . . . . . . . 693--700 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Angelo Vedani and Max Dobler and Jack D. Dunitz An empirical potential function for metal centers: Application to molecular mechanics calculations on metalloproteins . . . . . . . . . . . . 701--710 V. N. Viswanadhan and Wayne L. Mattice Conformational analysis of the sixteen C(4)--C(6) and C(4)--C(8) linked dimers of (+)-catechin and (-)-epicatechin . . 711--717 U. Chandra Singh and Peter A. Kollman A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH$_3$Cl + Cl$^-$ exchange reaction and gas phase protonation of polyethers . . 718--730 K. Bhanuprakash and G. V. Kulkarni and Asish K. Chandra On calculations of intermolecular potentials . . . . . . . . . . . . . . . 731--738 J. Lejeune and A. Michel and D. P. Vercauteren Improving the flexible molecular fitting technique using distance matrices . . . 739--744 Kenny Lipkowitz and Anthony Burkett Structural features of organic anions: 7-Norbornadienyllithium . . . . . . . . 745--755 J. G. Fripiat and C. Barbier and V. P. Bodart and J. M. André Calculations of first- and second-order nonlinear molecular hyperpolarizabilities by perturbation methods: I. An efficient method for evaluating time-independent hyperpolarizabilities . . . . . . . . . 756--760 Z. A. Schelly Book Review: \booktitlePhysical chemistry on a microcomputer, by J. H. Noggle, Little, Brown and Co., Boston, 239 pp. price: \$12.95 (1985)} . . . . . 761--761 Milan Randic Book Review: \booktitleComputer generation of certain classes of molecules, by J. V. Knop, W. R. Muller, K. Szymnsky, and N. Trinajstic, association of chemists and technologists of croatia berislaviceva 6/1, YU-41000 Zagreb and INA Research & development, Proleterskih Brigada 78, YU 41000 Zagreb, Yugoslavia, 250 pp. price: \$9.00 (19XX)} . . . . . . . . . . . . . 761--762 Richard H. Boyd Book Review: \booktitleComputer aided chemical thermodynamics of gases and liquids (theory, models and programs), by Paul Benedek and Ference Olti, John Wiley, New York, approx. 700 pp., \$85.00 (1985)} . . . . . . . . . . . . 762--763 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
N. C. Datta and B. Sen Recursion formulae for calculation of overlap integrals . . . . . . . . . . . 1--5 D. W. J. Cruickshank and M. Eisenstein The role of $d$ functions in ab initio calculations. II. The deformation densities of SO$_2$, NO$_2$, and their ions . . . . . . . . . . . . . . . . . . 6--27 B. J. Orchard and S. K. Tripathy and R. A. Pearlstein and A. J. Hopfinger Molecular modeling of polymers: I. Correct and efficient enumeration of intrachain conformational energetics . . 28--38 Renzo Cimiraglia and Maurizio Persico Recent advances in multireference second order perturbation CI: the CIPSI method revisited . . . . . . . . . . . . . . . 39--47 Dieter Cremer and Walter Thiel On the importance of size-consistency corrections in semiempirical MNDOC calculations . . . . . . . . . . . . . . 48--50 Manuel Matías and Luis M. Tel and Juan J. Novoa Ab initio studies on van der Waals molecules. A comparative study with several basis sets of the C$_{2v}$ HeLi$_2$ system . . . . . . . . . . . . 51--56 Kwang S. Kim and E. Clementi Hydration structures and energetics of phospholipid . . . . . . . . . . . . . . 57--66 Monique Genest Theoretical study of water-pyridine complexes using intermolecular potentials . . . . . . . . . . . . . . . 67--80 Sharilyn K. Loushin and Clifford E. Dykstra Polarization counterpoise corrections to correlated hydrogen bond interaction energies . . . . . . . . . . . . . . . . 81--83 Stelian Grigoras and Thomas H. Lane Ab initio calculations on the effect of polarization functions on disiloxane . . 84--93 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
J. Szöke Optimized method for the evaluation of the convolutionally distorted decay curves . . . . . . . . . . . . . . . . . 95--106 L. A. Burke and J. Kao and A. C. Lilly Jr. Combination of MOMM and VEH methods to calculate electronic properties of polymers . . . . . . . . . . . . . . . . 107--116 El\.zbieta Radzio and Jan Andzelm Reliable Gaussian basis sets for closed-shell atoms . . . . . . . . . . . 117--131 M. Billeter and T. F. Havel and K. Wüthrich The ellipsoid algorithm as a method for the determination of polypeptide conformations from experimental distance constraints and energy minimization . . 132--141 Sid Topiol Comparison of the use of the MNDO and MINDO/3 methods with ab initio methods to study tautomerism in histamine, 2- and 4-methylhistamine . . . . . . . . . 142--148 W. Daniel Edwards and Gary R. Weisman Quantum mechanical modeling of a transannular interaction in a bicyclic amidinium ion . . . . . . . . . . . . . 149--157 P. Ruelle Theoretical study on the mechanism of the thermal decarboxylation of acrylic and benzoic acids. Models for aqueous solution . . . . . . . . . . . . . . . . 158--169 W. R. Müller and K. Szymanski and J. V. Knop and N. Trinajsti\'c An algorithm for construction of the molecular distance matrix . . . . . . . 170--173 H. R. Karfunkel Molecular mechanics and the deformation of macromolecules: the use of a very short cutoff combined with a quadratic approximation . . . . . . . . . . . . . 174--184 Tommy Liljefors Book Review: \booktitleMacromolecular structure and specificity: Computer-assisted modeling and applications, Edited by Babu Venkataraghavan and Richard J. Feldmann, Annals of the New York Academy of Sciences, New York, 209 pp. Price: \$48.00 (1985)} . . . . . . . . . . . . 185--185 Anonymous Announcement . . . . . . . . . . . . . . 186--186 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
J. Brunvoll and S. J. Cyvin and B. N. Cyvin Enumeration and classification of benzenoid hydrocarbons . . . . . . . . . 189--197 Jesus P. Lopez and Cary Y. Yang and C. R. Helms Electronic structure of clusters modeling silica . . . . . . . . . . . . 198--203 C. J. M. Huige and A. M. F. Hezemans and Kjeld Rasmussen Small imines and oximes as model compounds in the optimization of a consistent force field potential energy function . . . . . . . . . . . . . . . . 204--225 Yoshiko Sakai and Eisaku Miyoshi and Mariusz Klobukowski and Sigeru Huzinaga Model potentials for molecular calculations. I. The $sd$-MP set for transition metal atoms Sc through Hg . . 226--255 Yoshiko Sakai and Eisaku Miyoshi and Mariusz Klobukowski and Sigeru Huzinaga Model potentials for molecular calculations. II. The $spd$-MP set for transition metal atoms Sc through Hg . . 256--264 R. H. Contreras and H. O. Gavarini and M. A. Natiello The through-space transmission of $^{77}$Se--$^{77}$Se coupling constants 265--271 Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury Interaction energy studies of 8-azapurine during transcription . . . . 272--280
Paul G. Mezey Introduction . . . . . . . . . . . . . . 281--281 David W. Schwenke and Donald G. Truhlar Converged calculations of rotational energy transfer in HF HF collisions . . 282--290 Keith F. Taylor On Madelung's constant . . . . . . . . . 291--295 Fernando Bernardi and Joseph J. W. McDouall and Michael A. Robb Transition structure in a diabatic surface formalism . . . . . . . . . . . 296--306 Lawrence L. Lohr and A. J. Helman Centrifugal distortions in molecules: an ab initio approach with application to ozone . . . . . . . . . . . . . . . . . 307--312 André D. Bandrauk and Nadia Gélinas Coupled equations approach to multiphoton molecular processes . . . . 313--323 Arvi Rauk and Remo Dutler Implementation and applications of Gaussian 82 on a CDC Cyber 205 . . . . . 324--332 J. E. G. Lipson Simulation studies of branched polymer molecules . . . . . . . . . . . . . . . 333--340 R. B. King Chemical applications of topology and group theory. 23. A comparison of graph-theoretical and extended Hückel methods for study of bonding in octahedral and icosahedral boranes . . . 341--349 Thomas Krüger and Karl Jug Generalized potential surfaces under inclusion of nuclear motion . . . . . . 350--357 Haruo Hosoya and Misako Aida and Reiko Kumagai and Kazu Watanabe Analysis of the $\pi$-electronic structure of infinitely large networks. I. Some remarks on the characteristic polynomial and density of states of large polycyclic aromatic hydrocarbons 358--366 William C. Herndon and Steven H. Bertz Linear notations and molecular graph similarity . . . . . . . . . . . . . . . 367--374 N. H. March The density amplitude $\rho^{1/2}$ and the potential which generates it . . . . 375--379 Yves G. Smeyers and A. Niño Character tables and symmetry eigenvectors for two C$_{3v}$ rotor molecular systems . . . . . . . . . . . 380--388 John D. Goddard Computational studies of 1,2-dithiete and dithioglyoxal . . . . . . . . . . . 389--396 Laurence E. Fried and Gregory S. Ezra PERTURB: a special-purpose algebraic manipulation program for classical perturbation theory . . . . . . . . . . 397--411 Stuart M. Rothstein and Narayan Patil and Jan Vrbik Time step error in diffusion Monte Carlo simulations: an empirical study . . . . 412--419 Grigorios Gidiotis and Wendell Forst Computational aspects of master equation transformation in terms of moments . . . 420--427 Simon J. Fraser Discrete models of growth and dynamical percolation in chemistry . . . . . . . . 428--435 Raymond A. Poirier and Péter R. Surján The application of strictly localized geminals to the description of chemical bonds . . . . . . . . . . . . . . . . . 436--441 Carl Trindle Application of the MuMATH computer algebra system to sets of first order kinetic equations of significance in chemistry . . . . . . . . . . . . . . . 442--447 Uzi Kaldor Open-shell coupled-cluster method: Electron affinities of Li and Na . . . . 448--453 Mary McCourt and James W. McIver Jr. On the SCF calculation of excited states: Singlet states in the two-electron problem . . . . . . . . . . 454--458 J. W. Neuberger and D. W. Noid Numerical calculation of eigenvalues for the Schrödinger equation. III . . . . . . 459--461 Paul G. Mezey The shape of molecular charge distributions: Group theory without symmetry . . . . . . . . . . . . . . . . 462--469 Dennis H. Rouvray The modeling of chemical phenomena using topological indices . . . . . . . . . . 470--480 Carmen Clavero and Miquel Duran and Agustí Lledós and Oscar N. Ventura and Juan Bertrán Theoretical study of the addition of hydrogen halides to olefins: a comparison between (HCl)$_2$ and (HF)$_2$ additions to ethylene . . . . . 481--488 Russell J. Boyd and Kenneth E. Edgecombe Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine . . 489--498 James P. Ritchie and Steven M. Bachrach Some methods and applications of electron density distribution analysis 499--509 O. E. Rössler and M. Hoffmann Quasiperiodization in classical hyperchaos . . . . . . . . . . . . . . . 510--515 D. J. Klein and M. Randi\'c Innate degree of freedom of a graph . . 516--521 Milan Randi\'c and Wayne L. Woodworth and Alexander F. Kleiner and Haruo Hosoya Graph generators . . . . . . . . . . . . 522--535 Kenneth C. Millett Stereotopological indices for a family of chemical graphs . . . . . . . . . . . 536--548 J. V. Knop and W. R. Müller and K. Szymanski and H. W. Kroto and N. Trinajsti\'c Computer enumeration and generation of physical trees . . . . . . . . . . . . . 549--554 Gábor Náray-Szabó and György Kramer and Péter Nagy and Sándor Kugler Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks . . . . . . 555--561 Anonymous Announcement . . . . . . . . . . . . . . 562--562 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Jon Baker An algorithm for geometry optimization without analytical gradients . . . . . . 563--574 Yousry L. Sidrak and A. Aboul-Seoud An objective computer-oriented method for the calculation of formation constants from the formation function. A weighted least-squares curve fitting . . 575--580 Joseph T. Sprague and Julia C. Tai and Young Yuh and Norman L. Allinger The MMP2 calculational method . . . . . 581--603 Nitish K. Sanyal and M. Roychoudhury and Kavita R. Ruhela (Km) and Sugriva Nath Tiwari Configurational specificity of stacking interactions in DNA base pairs: a computational analysis . . . . . . . . . 604--617 Gerardo Cisneros and Carlos F. Bunge and C. C. J. Roothaan Fast vector-scalar-multiply-and-add subroutines for VAX computers . . . . . 618--624 Hiroshi Wako and Nobuhiro G\=o Algorithm for rapid calculation of Hessian of conformational energy function of proteins by supercomputer 625--635 Charles W. Bauschlicher Jr. and Harry Partridge Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205 . . . . . . . . . 636--644 T. Fujita A specific inhibitor design approach by means of molecular dynamics calculation for porcine pancreatic elastase . . . . 645--650 Trevor W. Hambley Strain energy minimization study of the mechanism of, and the barrier to, conformational interconversion in five-membered diamine chelate rings . . 651--657 Risto S. Laitinen and Bruce Randolph and Tapani A. Pakkanen Molecular valence calculations on cyclohexasulfur, cycloheptasulfur, and cyclooctasulfur . . . . . . . . . . . . 658--662 Zdzislaw Latajka and Steve Scheiner Basis sets for molecular interactions. 1. Construction and tests on (HF)$_2$ and (H$_2$O)$_2$ . . . . . . . . . . . . 663--673 Zdzislaw Latajka and Steve Scheiner Basis sets for molecular interactions. 2. Application to H$_3$NHF, H$_3$NHOH, H$_2$OHF, (NH$_3$)$_2$, and H$_3$CHOH$_2$ . . . . . . . . . . . . . 674--682 M. V. Basilevsky and V. M. Ryaboy Two approaches to the calculation of molecular resonance states: Solution of scattering equations and matrix diagonalization . . . . . . . . . . . . 683--699 Werner Hässelbarth The inverse problem of isomer enumeration . . . . . . . . . . . . . . 700--717 Jonathan Simon Molecular graphs as topological objects in space . . . . . . . . . . . . . . . . 718--726 W. G. Laidlaw and M. Bénard Hartree--Fock instabilities of sulfur-nitrogen ring systems: S$_2$N$_2$ 727--735 Joyce J. Kaufman and P. C. Hariharan and Szczepan Roszak and Marc van Hemert Ab-initio MRD--CI calculations on a CNO$_2$ decomposition pathway of nitrobenzene . . . . . . . . . . . . . . 736--743 T. Georgian and J. M. Halpin and G. L. Findley Hamiltonian dynamics of chemical reactions. Consecutive first-order reactions and reactions possessing one autocatalytic intermediate . . . . . . . 744--751 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Kenny B. Lipkowitz and David A. Demeter and Carol A. Parish and Jo M. Landwer and Thomas Darden Column design. 3. Theoretical studies of a chiral stationary phase used in column chromatography . . . . . . . . . . . . . 753--760 M. A. Matías and A. J. C. Varandas Ab initio study of the He($^1$S)-Li$_2$(X$^-$, $^1\Sigma$) interaction by the SCF and MP2 methods 761--771 D. M. Back and P. L. Polavarapu CNDO force constants for glucose . . . . 772--777 J. L. Pascual-Ahuir and E. Silla and J. Tomasi and R. Bonaccorsi Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution. . . . . . . . 778--787 Andrew Streitwieser Jr. and Robert S. McDowell and Rainer Glaser A study of basis set effects on structures and electronic structures of phosphine oxide and fluorophosphine oxide . . . . . . . . . . . . . . . . . 788--793 Ikchoon Lee and Chang Kon Kim and Byung Choon Lee Theoretical studies on the acid hydrolysis of methyl carbamate . . . . . 794--800 T. Fujita and E. F. Meyer Jr. Molecular dynamics simulation of the 1:1 enzyme-ligand complex between porcine pancreatic elastase and acetyl-alanine-proline-alanine . . . . . 801--809 Janet E. Del Bene Basis set and correlation effects on computed positive ion hydrogen bond energies of the complexes AH$_n$ $\cdot$ AH$_{n + 1}^{+1}$: AH$_n$ = NH$_3$, OH$_2$, and FH . . . . . . . . . . . . . 810--815 Felice Zuccarello and Giuseppe Del Re Towards a valence-orbital/bond-orbital description of biochemical H-bonds from ab initio calculations . . . . . . . . . 816--825 K. D. Gibson and H. A. Scheraga Revised algorithms for the build-up procedure for predicting protein conformations by energy minimization . . 826--834 Amiram Goldblum Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest . . . . . . . . . . 835--849 D. Liotard and M. Roche Topology of conical intersections and Jahn--Teller crossing: Application to the standard model for XY$_4$ molecules in T$_2$ ground states . . . . . . . . . 850--860 K. D. Dobbs and W. J. Hehre Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals . . . . . . . . . . . . . . . . . 861--879 K. D. Dobbs and W. J. Hehre Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second-row transition metals . . . . . . . . . . . . . . . . . 880--893 Lisa Emily Chirlian and Michelle Miller Francl Atomic charges derived from electrostatic potentials: a detailed study . . . . . . . . . . . . . . . . . 894--905 J. Cioslowski Computer enumeration of polyhexes using the compact naming approach . . . . . . 906--915 Anonymous Announcement . . . . . . . . . . . . . . 916--916 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
B. Jayaram and M. Mezei and D. L. Beveridge Monte Carlo study of the aqueous hydration of dimethylphosphate conformations . . . . . . . . . . . . . 917--942 Gordon M. Crippen Voronoi binding site models . . . . . . 943--955 Sherif El-Basil On color polynomials of Fibonacci graphs 956--959 Carlos F. Bunge and Gerardo Cisneros Fast matrix multiplication . . . . . . . 960--964 Peter Senn A note on the efficient and accurate computation of the phase functions $\varphi$ and $\chi$ in semiclassical approximations . . . . . . . . . . . . . 965--971 Gordon M. Crippen and P. K. Ponnuswamy Determination of an empirical energy function for protein conformational analysis by energy embedding . . . . . . 972--981 Odd Gropen Gaussian basis sets for the fifth row elements, Mo-Cd, and the sixth row elements W-RN . . . . . . . . . . . . . 982--1003 Karl Jug and Rüdiger Iffert Application of SINDO1 to sulphur compounds . . . . . . . . . . . . . . . 1004--1015 Jay W. Ponder and Frederic M. Richards An efficient Newton-like method for molecular mechanics energy minimization of large molecules . . . . . . . . . . . 1016--1024 Tamar Schlick and Michael Overton A powerful truncated Newton method for potential energy minimization . . . . . 1025--1039 Karl Jug and Joachim Schulz Application of SINDO1 to chlorine and sodium compounds . . . . . . . . . . . . 1040--1050 Tommy Liljefors and Julia C. Tai and Shusen Li and Norman L. Allinger On the out-of-plane deformation of aromatic rings, and its representation by molecular mechanics . . . . . . . . . 1051--1056 Günter Häfelinger and Claus Regelmann Refined ab initio 6-31G split-valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations 1057--1065 Kevin E. Gilbert Book Review: \booktitleScientific and engineering applications with personal computer, R. Annino and R. D. Driver. Wiley, New York, 1986, \$45.00, 577 pp.} 1066--1067 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Lilly Sanathanan and Elizabeth Danaher and Ki-Hwan Kim and Yvonne Martin Systematic drug receptor mapping: a new approach to the analysis of conformational energy calculations of flexible molecules with application to dopaminergic and adrenergic agonists . . 1075--1083 David F. V. Lewis Molecular orbital calculations on solvents and other small molecules: Correlation between electronic and molecular properties $\nu$, $\alpha$ MOL, $\pi^*$, and $\beta$ . . . . . . . 1084--1089 J. E. H. Koehler and W. Saenger and B. Lesyng Cooperative effects in extended hydrogen bonded systems involving O\bondH groups. Ab initio studies of the cyclic S$_4$ water tetramer . . . . . . . . . . . . . 1090--1098 Jan L. M. Dillen On the use of constraints in molecular mechanics. II. The Lagrange multiplier method and non-full-matrix Newton--Raphson minimization . . . . . . 1099--1103 Richard D. Gilliom and Gerald L. Stoner Molecular mechanics study of myelin basic protein . . . . . . . . . . . . . 1104--1108 Günther W. Spitznagel and Timothy Clark and Paul von Ragué Schleyer and Warren J. Hehre An evaluation of the performance of diffuse function-augmented basis sets for second row elements, Na-Cl . . . . . 1109--1116 James J. P. Stewart and Larry P. Davis and Larry W. Burggraf Semi-empirical calculations of molecular trajectories: Method and applications to some simple molecular systems . . . . . 1117--1123 Kenneth B. Wiberg and Mark A. Murcko Nonbonded interactions. 1. Anisotropic hydrogen-hydrogen interactions . . . . . 1124--1130 Mustafa R. Ibrahim and Zacharia A. Fataftah and Paul von Ragué Schleyer and Peter D. Stout Calculation of enthalpies of hydrogenation of hydrocarbons . . . . . 1131--1138 Ingrid Pettersson and Tommy Liljefors Benzene-benzene (phenyl-phenyl) interactions in MM2/MMP2 molecular mechanics calculations . . . . . . . . . 1139--1145 Norman L. Allinger and Jenn-Huei Lii Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3) 1146--1153 Leonardus W. Jenneskens and Franciscus J. J. de Kanter and Willem H. de Wolf and Friedrich Bickelhaupt MNDO calculations on [$n$]metacyclophanes . . . . . . . . . . 1154--1169 Christopher Glidewell and Derek Higgins and Colin Thomson An investigation of the relative stabilities of the isomers of CF$_2$N$_2$: Comparison of ab initio and MNDO calculations . . . . . . . . . . . 1170--1178 C. Kozmutza Ab initio program for treatment of related molecules. II. Integral transformation in extended systems . . . 1179--1190 A. Largo-Cabrerizo and E. Clementi The Hylleraas--CI method in molecular calculations: Two-electron integrals . . 1191--1198 Tamar Schlick and Charles Peskin and Suse Broyde and Michael Overton An analysis of the structural and energetic properties of deoxyribose by potential energy methods . . . . . . . . 1199--1224 Norman L. Allinger and Ahammadunny Pathiaseril A force field for allenes and for nonlinear acetylenes within the MM2 approximation . . . . . . . . . . . . . 1225--1231 Anonymous Announcement . . . . . . . . . . . . . . 1232--1232 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
C. Margheritis and G. Corongiu Acetylcholine in water: Ab-initio potential and Monte Carlo simulation . . 1--10 J. N. Onuchic and G. Corongiu Determination of the water geometry in violuric acid monohydrate with a Monte Carlo simulation . . . . . . . . . . . . 11--17 A. Y. Meyer Molecular mechanics and molecular shape. V. on the computation of the bare surface area of molecules . . . . . . . 18--24 Stelian Grigoras and Thomas H. Lane Molecular mechanics parameters for organosilicon compounds calculated from ab initio computations . . . . . . . . . 25--39 Karl Jug and Joachim Schulz Application of SINDO1 to phosphorus compounds . . . . . . . . . . . . . . . 40--50 Karl Jug and Rüdiger Iffert Application of SINDO1 to silicon, aluminum, and magnesium compounds . . . 51--62 Kenny B. Lipkowitz and David A. Demeter and Jo. M. Landwer and Carol A. Parish and Thomas Darden Explorations on the multidimensional potential energy surface of a chiral stationary phase . . . . . . . . . . . . 63--66 Thomas J. Venanzi and Carol A. Venanzi A conformational study of a biologically active conjugated syn-oxime . . . . . . 67--74 A. C. Hurley The computation of floating functions and their use in force constant calculations . . . . . . . . . . . . . . 75--79 Arup K. Ghose and Avis Pritchett and Gordon M. Crippen Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modeling hydrophobic interactions . . . . . . . . . . . . . . 80--90 Lj. Do\vsen-Mi\'covi\'c and B. Blaive Letter to the editor . . . . . . . . . . 91--91 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Hsiuchin C. Hsieh and Walter C. Ermler Ab initio vibrational transition dipole moments and intensities of formaldehyde 95--106 A. V. Mitin The dynamic ``level shift'' method for improving the convergence of the SCF procedure . . . . . . . . . . . . . . . 107--110 James R. Damewood Jr. and Wayne P. Anderson and Joseph J. Urban A molecular mechanics study of neutral molecule complexation with crown ethers 111--124 Seungmoak Kim and Chang No Yoon and Mu Shik Jhon Intermediate water structures in solution of N$^\alpha$-acetyl-N-methylphenylalaninamide 125--132 J. N. Scarsdale and P. Ram and J. H. Prestegard and R. K. Yu A molecular mechanics-NMR pseudoenergy approach to the solution conformation of glycolipids . . . . . . . . . . . . . . 133--147 G. J. B. Hurst and M. Dupuis Integral data compression for FPS 64-bit processors: Improved I/O and reduced storage . . . . . . . . . . . . . . . . 148--157 John D. Watts and Michel Dupuis Parallel computation of the Mòller--Plesset second-order contribution to the electronic correlation energy . . 158--170 R. J. Zauhar and R. S. Morgan The rigorous computation of the molecular electric potential . . . . . . 171--187 Anonymous Announcement . . . . . . . . . . . . . . 188--188 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Ernesto Diez and Jesús Palma and Jesús San-Fabián and Joaquin Guilleme and Angel L. Esteban and Maria P. Galache Effect of the substituents on the conformational behavior of five-membered rings: Application to the cis- and trans-2,5-dimethoxytetrahydrofuran . . . 189--199 Kersti Hermansson and George C. Lie and Enrico Clementi On velocity scaling in molecular dynamics simulations . . . . . . . . . . 200--203 K. Balasubramanian Computer generation of characteristic polynomials of edge-weighted graphs, heterographs, and directed graphs . . . 204--211 Derek Higgins and Colin Thomson A theoretical study of the rotational isomers of nitrosomethanol by semiempirical (AM1) and ab initio methods . . . . . . . . . . . . . . . . 212--221 Nobuyuki Sato and Suehiro Iwata Application of finite-element method to the two-dimensional Schrödinger equation 222--231 Gilles Klopman and Chandan Raychaudhury A novel approach to the use of graph theory in structure--activity relationship studies. Application to the qualitative evaluation of mutagenicity in a series of nonfused ring aromatic compounds . . . . . . . . . . . . . . . 232--243 Raymond J. Abraham and Guy H. Grant Charge calculations in molecular mechanics. V. Silicon compounds and $\pi$ bonding . . . . . . . . . . . . . 244--256 M. Masamura An efficient algorithm for solving eigenvalue problems of the type $HC = SCe$ or $FC = SCe$ . . . . . . . . . . . 257--268 Angelo Vedani YETI: an interactive molecular mechanics program for small-molecule protein complexes . . . . . . . . . . . . . . . 269--280 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Lawrence R. Schmitz and Norman L. Allinger and Kenneth M. Flurchick The stepwise heats of hydrogenation of barrelene, an ab initio study . . . . . 281--287 Raymond J. Abraham and Paul E. Smith Charge calculations in molecular mechanics IV: a general method for conjugated systems . . . . . . . . . . . 288--297 M. Pelissier and N. Komiha and J. P. Daudey One-center expansion for pseudopotential matrix elements . . . . . . . . . . . . 298--302 M. I. Stankevitch and S. S. Tratch and N. S. Zefirov Combinatorial models and algorithms in chemistry. Search for isomorphisms and automorphisms of molecular graphs . . . 303--314 Gary L. Grunewald and Mary W. Creese and H. J. R. Weintraub Conformational preferences in alkylbenzenes and aryl-alkylamines: a comparative study using CAMSEQ, MM2 and molecular dynamics methods . . . . . . . 315--326 Michael K. Gilson and Kim A. Sharp and Barry H. Honig Calculating the electrostatic potential of molecules in solution: Method and error assessment . . . . . . . . . . . . 327--335 Carl Trindle Quantum mechanics of pseudorotation in ring systems: an application of the MuMATH symbolic algebra system . . . . . 336--342 Mark Lipton and W. Clark Still The multiple minimum problem in molecular modeling. Tree searching internal coordinate conformational space 343--355 Thomas Laube Construction of the best set of four orthonormal $2 s$--$2 p$ hybrid orbitals by least-squares methods . . . . . . . . 356--361 Misako Aida Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs: an ab initio molecular orbital study . . . . . 362--368 Walter M. F. Fabian AM1 calculations of rotation around essential single bonds and preferred conformations in conjugated molecules 369--377 Edie M. Rasmussen and Geoffrey M. Downs and Peter Willett Automatic classification of chemical structure databases using a highly parallel array processor . . . . . . . . 378--386 Donald B. Boyd and David W. Smith and James J. P. Stewart and Erich Wimmer Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: AM1, MNDO, and MINDO/3 . . . . . . . . . . . 387--398 John Mullay A method for calculating atomic charges in large molecules . . . . . . . . . . . 399--405 K. Balasubramanian and Xiaoyu Liu Computer generation of spectra of graphs: Applications to C$_{60}$ clusters and other systems . . . . . . . 406--415 D. B. Chesnut and C. Zhang Modified MINDO/3 $^{13}$C chemical shift calculations for simple hydrocarbons . . 416--423 Lars-Gunnar Hammarström and Tommy Liljefors and Johann Gasteiger Electrostatic interactions in molecular mechanics (MM2) calculations via PEOE partial charges I. Haloalkanes . . . . . 424--440 Anonymous Announcement . . . . . . . . . . . . . . 441--441 Anonymous Correction: Systematic Drug Receptor Mapping: A New Approach to the Analysis of Conformational Energy Calculations of Flexible Molecules with Application to Dopaminergic and Adrenergic Agonists Lilly Sanathanan, Elizabeth Danuher, Ki-Hwan Kim, and Yvonne Martin, J. Comput. Chem., \bf8, 1075 (1987) . . . . 441--441 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Yurii N. Panchenko and Sergei V. Krasnoshchiokov and Charles W. Bock Ab initio vibrational analysis of three rotamers of 2-propen-1-imine, H$_2$C\doublebondCH\bondHC\doublebondN\bondH, and methanimine, H$_2$C\doublebondN\bondH 443--454 Lud\uek Matyska Fast algorithm for ring perception . . . 455--459 Lawrence R. Schmitz and Norman L. Allinger and Salvatore Profeta Jr. Rotation around the C1 C2 bond of propylamine, an ab initio study . . . . 460--464 J. Baker and P. M. W. Gill An algorithm for the location of branching points on reaction paths . . . 465--475 Clifford E. Dykstra Efficient calculation of electrically based intermolecular potentials of weakly bonded clusters . . . . . . . . . 476--487 Kenneth B. Wiberg and Mark A. Murcko Barriers to rotation adjacent to double bonds. 4. Effect of basis set on structures, and of electron correlation on relative energies . . . . . . . . . . 488--494 D. Michalska and L. J. Schaad and P. \vCarsky and B. Andes Hess Jr. and C. S. Ewig Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra . . 495--504 Per Linse General algorithm for calculating vibrational--librational states of a rigid molecule in an external potential. Application to benzene--water complexes 505--517 Vincenzo Barone and Camilla Minichino and Francesco Lelj and Nino Russo Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH$_4$, AlH$_2$BH$_4$, and GaH$_2$BH$_4$ . . . . 518--521 Alan P. Tonge and Peter Murray-rust and William A. Gibbons and Lesley K. McLachlan Determination of the major solution conformation of tyrocidine A, using molecular mechanics energy minimization and NMR-derived distance and torsion angle constraints . . . . . . . . . . . 522--538 William A. Glauser and Douglas J. Raber and Brian Stevens Electron donor-acceptor complexes: Evaluation of MNDO as a computational tool to probe intermolecular interactions . . . . . . . . . . . . . . 539--553 Gustavo A. Arteca and Paul G. Mezey Shape characterization of some molecular model surfaces . . . . . . . . . . . . . 554--563 Alexander F. Sax and Josef Kalcher and Rudolf Janoschek MC--SCF and CI calculations on four isomers of Si$_6$H$_6$ . . . . . . . . . 564--577 P. Froelich and F. T. Chan On the second-order terms of perturbation theory . . . . . . . . . . 578--580 Marina Lindblad and Tapani A. Pakkanen Surface model for ZnS thin films: ZnS clusters and chemisorption of ZnCl$_2$ on ZnS surface . . . . . . . . . . . . . 581--590 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Norman L. Allinger and Randall A. Kok and Mita R. Imam Hydrogen bonding in MM2 . . . . . . . . 591--595 Zong Jie Liu and Roland Van Rapenbusch A fast, direct algorithm for the least-squares fitting of two sets of atomic coordinates of macromolecular structures . . . . . . . . . . . . . . . 596--599 Gregory M. Wright and Richard J. Simmonds and David E. Parry Ab initio studies of the ground-state potential energy surface of formamide 600--603 H. H. Jaffé Treatment of symmetry in MO calculations. II. Numerical projection operators for molecular orbitals . . . . 604--607 Gustavo A. Arteca and Victoria B. Jammal and Paul G. Mezey and Paul G. Mezey Shape group studies of molecular similarity and regioselectivity in chemical reactions . . . . . . . . . . . 608--619 C. Van Alsenoy Ab initio calculations on large molecules: the multiplicative integral approximation . . . . . . . . . . . . . 620--626 Shigeyoshi Yamamoto and Umpei Nagashima and Tomoo Aoyama and Hiroshi Kashiwagi Development of a program for MCSCF calculations with large basis sets . . . 627--635 Tohru Okuyama and Yoshikatsu Miyashita and Shigehiko Kanaya and Hiroyuki Katsumi and Shin-Ichi Sasaki and Milan Randi\'c Computer assisted structure--taste studies on sulfamates by pattern recognition method using graph theoretical invariants . . . . . . . . . 636--646 Mounzer Dagher and Hafez Kobeissi Vibrational eigenvalues for all levels for the Lennard-Jones potential . . . . 647--649 Stanley J. Watowich and Eric S. Meyer and Ray Hagstrom and Robert Josephs A stable, rapidly converging conjugate gradient method for energy minimization 650--661 John A. Brugge and Bruce G. Buchanan and Oleg Jardetzky Toward automating the process of determining polypeptide secondary structure from $^1$H NMR data . . . . . 662--673 W. C. Kreye and Prem Batra and Gordon Skinner Analytic solutions to sets of first-order rate equations with up to six rate constants using a symbolic computer language SMP and application to biochemical kinetics . . . . . . . . . . 674--683 Andrew J. Holder and David L. Wertz Conformational energetics of 1,3-dichloropropane as predicted by several calculations methods . . . . . . 684--688 Erzsebet Lugosi and Arthur T. Winfree Simulation of wave-propagation in three dimensions using Fortran on the CYBER 205 . . . . . . . . . . . . . . . . . . 689--701 Derek Higgins and Colin Thomson and Walter Thiel Comparison of semiempirical MO methods for open-shell systems . . . . . . . . . 702--707 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Raymond J. Abraham and G. H. Grant A molecular mechanics study of the Si O bond and alkyl-silanes . . . . . . . . . 709--718 Eisaku Miyoshi and Yoshiko Sakai Applications of the model potential method to transition metal compounds . . 719--727 Gustavo A. Arteca and Paul G. Mezey Validity of the Hammond postulate and constraints on general one-dimensional reaction barriers . . . . . . . . . . . 728--744 Donald E. Williams Representation of the molecular electrostatic potential by atomic multipole and bond dipole models . . . . 745--763 John Mullay A simple method for calculating reliable atomic charges in large molecules . . . 764--770 Harry F. King and Thomas R. Furlani Computation of one and two electron spin-orbit integrals . . . . . . . . . . 771--778 Rosanna Bonaccorsi and Jocopo Tomasi and Christopher A. Reynolds and C. Thomson Ab initio calculations relevant to the mechanism of chemical carcinogenesis by $N$-nitrosamines. VIII. Effects of hydration on various reactions involved in the formation and metabolism of $N$-nitrosamines . . . . . . . . . . . . 779--783 Javier Fernández Sanz and Julio Anguiano and Jaume Vilarrasa Theoretical calculations of proton affinities of azines. Prediction of the relative basicities and preferred protonation sites . . . . . . . . . . . 784--789 J. Fernández Rico and R. López and G. Ramírez Calculation of the one-electron two-center integrals with STOS using recurrence-based algorithms . . . . . . 790--797 Peter C. Jurs Book Review: \booktitleSimilarity and clustering in chemical information systems, by Peter Willett, Research Studies Press, Letchworth, Hertfordshire, England, 230 + xii pp, \$54.95, (1987)} . . . . . . . . . . . . 798--798 Robert T. Kroutil Book Review: \booktitleChemometrics, by M. A. Sharaf, D. L. Illman, and B. R. Kowalski, Wiley, New York, 1986, 332 pp. \$49.95} . . . . . . . . . . . . . . . . 799--800 K. D. Dobbs and W. J. Hehre Erratum: Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals . . . . . . . . . . . . . . . . . 801--801 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Karl Jug and Hans-Peter Schluff and Hans Kupka and Rüdiger Iffert Structure and properties of small silicon and aluminum clusters . . . . . 803--809 Wolfgang Kliesch and Klaus Schenk and Dietmar Heidrich and Holger Dachsel On the computation of stationary points on potential energy hypersurfaces . . . 810--818 A. González-Lafont and J. M. Lluch and A. Oliva and J. Bertrán Hydration of Fe$^+$: a Monte Carlo simulation of water clusters and of a dilute aqueous solution . . . . . . . . 819--826 Toshiyasu Kimura and Nobuyuki Sato and Suehiro Iwata Application of the higher order finite-element method to one-dimensional Schrödinger equation . . . . . . . . . . 827--835 J. Rubio and J. M. Ricart and F. Illas Doublet instability and the molecular structure of AlO$_2$ . . . . . . . . . . 836--843 Hafez Kobeissi and Majida Kobeissi and Ali El Hajj On testing difference equations for the diatomic eigenvalue problem . . . . . . 844--850 Luis Carballeira and Ricardo A. Mosquera and Miguel A. Ríos Molecular mechanics of peroxides. I. Parametrization and conformational analysis of linear compounds . . . . . . 851--860 Tamar Schlick A modular strategy for generating starting conformations and data structures of polynucleotide helices for potential energy calculations . . . . . 861--889 S. C. Kao and T. J. Tseng The MT-MSX$\alpha$(R) method: Applications to Li$_2$, F$_2$, and N$_2$ molecules . . . . . . . . . . . . . . . 890--892 John J. Houser and Gilles Klopman A new tool for the rapid estimation of charge distribution . . . . . . . . . . 893--904 J. Kao Theoretical studies of conjugated systems containing C C and C N fragments and their alkyl and amino derivatives 905--923 R. L. Gordon Note on the role of vibrational modes in molecular electronic transitions . . . . 924--929 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Xiaoyu Liu and K. Balasubramanian Computer generation of edge groups and edge colorings of graphs . . . . . . . . 1--13 Benjamin M. Gimarc and Baiching Dai and Jane J. Ott Ab initio SCF MO results for the carborane isomers 3,5-C$_2$B$_6$H$_8$, 1, 7-C$_2$B$_7$H$_9$, and 1,2-C$_2$B$_7$H$_9$ . . . . . . . . . . 14--16 Alice Chung-Phillips Deorthogonalization of atomic originals in the CNDO approach . . . . . . . . . . 17--34 Martin L. Williams and Jill E. Gready Guanidinium-Type resonance stabilization and its biological implications. I. the guanidine and extended-guanidine series 35--54 Jesus P. Lopez Stationary points on the potential energy surface of O$_2^-$HF and O$_2^-$H$_2$O . . . . . . . . . . . . . 55--62 Kenneth J. Miller and Robert J. Hinde and Janet Anderson First and second derivative matrix elements for the stretching, bending, and torsional energy . . . . . . . . . . 63--76 S. Ehrenson Continuum radial dielectric functions for ion and dipole solution systems . . 77--93 Tomoko Sotomatsu and Yoshiyuki Murata and Toshio Fujita Correlation analysis of substituent effects on the acidity of benzoic acids by the AM1 method . . . . . . . . . . . 94--98 Salvatore Profeta Jr. and Rayomand J. Unwalla and Frank K. Cartledge Simple alkyldisilanes: MM2 and ab initio studies of their structures and barriers to rotation . . . . . . . . . . . . . . 99--103 Marco Häser and Reinhart Ahlrichs Improvements on the direct SCF method 104--111 Yoon Sup Lee and Kyoung Koo Baeck and A. D. McLean Basis set selections for relativistic self-consistent field calculations . . . 112--117 Rainer Glaser The density integration approach to populations. A critical comparison of projection populations to populations defined by the theory of atoms in molecules . . . . . . . . . . . . . . . 118--135 Stelian Grigoras and Thomas H. Lane Correction. Molecular mechanics parameters for organosilicon compounds calculated from ab initio computations 136--136 Anonymous Meeting announcement . . . . . . . . . . 137--137 Anonymous Forty years of quantum chemistry . . . . 138--138 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
David F. V. Lewis The calculation of molar polarizabilities by the CNDO/2 method: Correlation with the hydrophobic parameter, $\log P$ . . . . . . . . . . 145--151 J. M. L. Martin and J. P. François and R. Gijbels Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AH$_n$ molecules (A = Li to F) . . . 152--162 Jae Young Choi and Ernest R. Davidson and Ikchoon Lee AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H$^+$ (H$_2$O)$_n$ . . . . . . . . . . . . . . 163--175 David R. Garmer Extrapolation of the time-step bias in diffusion quantum Monte Carlo by a differential sampling technique . . . . 176--185 Meredith J. Jordan and Jill E. Gready Guanidinium-Type resonance stabilization and its biological implications. 2. The doubly-extended-guanidine series . . . . 186--202 Martin Saunders Stochastic search for the conformations of bicyclic hydrocarbons . . . . . . . . 203--208 James J. P. Stewart Optimization of parameters for semiempirical methods I. Method . . . . 209--220 James J. P. Stewart Optimization of parameters for semiempirical methods II. Applications 221--264 Pinchas Aped and Leah Schleifer and Benzion Fuchs and Saul Wolfe Probing the anomeric effect. The diaminomethylene group: Calculations of N\bondC\bondN-containing molecular systems . . . . . . . . . . . . . . . . 265--283 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Takeshi Kikuchi and George Némethy and Harold A. Scheraga Spatial geometric arrangements of disulfide-crosslinked loops in nonplanar proteins . . . . . . . . . . . . . . . . 287--294 P. Redondo and J. R. Flores and J. Largo-Cabrerizo Multiple solutions of unrestricted Hartree--Fock equations: the SNH$^+$ radical as an example . . . . . . . . . 295--301 C. Van Alsenoy and A. T. H. Lenstra and H. J. Geise The gradient-optimized geometry of haloperidol at the 4-21G level . . . . . 302--308 Alexander F. Sax and Josef Kalcher MC--SCF and CI calculations on the Si$_4$H$_4$ system . . . . . . . . . . . 309--328 Günter Häfelinger and Claus Ulrich Regelmann and Tadeusz Marek Krygowski and Krzysztof Wozniak Basis set dependence, precision, and accuracy of full ab initio gradient optimizations of molecular structures of nonstrained hydrocarbons. I. CC bond lengths . . . . . . . . . . . . . . . . 329--343 Roland Lindh and Per-Årke Malmquist A submatrix algorithm for the matrix-vector multiplication of very large matrices . . . . . . . . . . . . . 344--345 J. M. L. Martin and J. P. François and R. Gijbels Ab initio study of the proton affinity of a number of ortho-substituted pyridines . . . . . . . . . . . . . . . 346--357 H. Kobeissi and M. Dagher and A. El-Hajj and M. Kobeissi On the computation of matrix elements between numerical wave functions: the canonical functions method . . . . . . . 358--366 Russell J. Boyd and Liang-Chen Wang The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules . . . . . . . . . . . . . . . 367--375 Jun'Ichi Higo and Nobuhiro G\=o Algorithm for rapid calculation of excluded volume of large molecules . . . 376--379 Kei Takeuchi and Chiaki Kuroda and Masaru Ishida Prolog program for subgraph enumeration and calculation of molecular connectivity indexes . . . . . . . . . . 380--385 M. E. Davis and J. A. McCammon Solving the finite difference linearized Poisson--Boltzmann equation: a comparison of relaxation and conjugate gradient methods . . . . . . . . . . . . 386--391 Steven M. Bachrach Topological electron density analysis of phosphines, phosphaalkenes and phosphaalkynes . . . . . . . . . . . . . 392--406 Edward M. Olefirowicz and Ernest L. Eliel Conformational analysis. 48. A molecular mechanics (MMP2) approach to the conformational analysis of methyl-, dimethyl- and trimethylisochromanes . . 407--412 J. P. Braga The rate of convergence of the $S$ matrix for the renormalized Numerov and log-derivative methods . . . . . . . . . 413--416 Xiaoyu Liu and K. Balasubramanian Computer generation of the character tables of the symmetric groups (S$_n$) 417--425 Javier Catalán and Marta Sánchez-Cabezudo and José Luis G. De Paz and José Elguero and Robert W. Taft and Frederick Anvia The tautomerism of 1,2,3-triazole, 3(5)-methylpyrazole and their cations 426--433 Anonymous Announcement . . . . . . . . . . . . . . 434--434 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Elmar Kaufmann and Paul von Ragué Schleyer Degenerate lithium-hydrogen exchange reactions: Ab initio models for metallation mechanisms involving H$_2$, CH$_4$, NH$_3$, H$_2$O, and HF . . . . . 437--448 R. Voets and J.-P. François and J. M. L. Martin and J. Mullens and J. Yperman and L. C. Van Poucke Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of MINDO/3, MNDO, and AM1 449--467 M. Alcamí and J. L. G. De Paz and M. Yáñez Nitrogen inversion barriers in three-membered rings. An ab initio molecular orbital study . . . . . . . . 468--478 M. N. Bellido and J. A. C. Rullmann Atomic charge models for polypeptides derived from ab initio calculations . . 479--487 R. S. Chen Monte Carlo simulations for the study of hemoglobin-fragment conformations . . . 488--494 Knut Faegri Jr. and Gil Biran Basis set quality versus size II. Approximate GTO wave functions for second row transition metal atoms . . . 495--502 Jenn-Huei Lii and Steven Gallion and Charles Bender and Håkan Wikström and Norman L. Allinger and Kenneth M. Flurchick and M. M. Teeter Molecular mechanics (MM2) calculations on peptides and on the protein Crambin using the CYBER 205 . . . . . . . . . . 503--513 Steven M. Bachrach and Andrew Streitwieser Application of various population methods to some oxygenated compounds . . 514--519 Dan F\uarca\csiu and Patrick Walter and Kelly Sheils Calculation of number and free energy of the conformers of linear alkanes with medium and long chains. Implications for catalysis . . . . . . . . . . . . . . . 520--528 Tom Darden A method for fitting a smooth ribbon to curved DNA . . . . . . . . . . . . . . . 529--551 S. L. Price and R. J. Harrison and M. F. Guest An ab initio distributed multipole study of the electrostatic potential around an undecapeptide cyclosporin derivative and a comparison with point charge electrostatic models . . . . . . . . . . 552--567 George P. Ford and Christopher T. Smith An MNDO molecular orbital study of the reactions of protonated oxirane derivatives (XCHCH$_2$OH$^+$, X = CN, Cl, CH$_3$, Ph) with simple nucleophiles. Implications for regioselectivity in the reactions of electrophiles with nucleic acid bases 568--592 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Kenny B. Lipkowitz and Richard Zegarra Theoretical studies in molecular recognition: Rebek's cleft . . . . . . . 595--602 Janet E. Del Bene An ab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of NH$_3$ with the hydrides AH$_n$ (A = N, O, F, P, S, and Cl) . . . . . . . . . . 603--615 F. Floris and J. Tomasi Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation . . . . . . . . 616--627 Heinrich R. Karfunkel and Veronique Eyraud An algorithm for the representation and computation of supermolecular surfaces and volumes . . . . . . . . . . . . . . 628--634 Julia C. Tai and Jenn-Huei Lii and Norman L. Allinger A molecular mechanics (MM2) study of Furan, Thiophene, and related compounds 635--647 D. B. Chesnut and K. D. Moore Locally dense basis sets for chemical shift calculations . . . . . . . . . . . 648--659 Michael Sabio and Sid Topiol $3 s$- Versus $1 s$-type Gaussian primitives: Modifications of the 3-21G(*) basis set for the sulfur atom 660--672 Laurent G. Boulu and Gordon M. Crippen Voronoi binding site models: Calculation of binding modes and influence of drug binding data accuracy . . . . . . . . . 673--682 Milan Randi\'c and Haruo Hosoya and Oskar E. Polansky On the construction of the matching polynomial for unbranched catacondensed benzenoids . . . . . . . . . . . . . . . 683--697 Haruo Hosoya and K. Balasubramanian Computational algorithms for matching polynomials of graphs from the characteristic polynomials of edge-weighted graphs . . . . . . . . . . 698--710 D. H. Gregory and J. T. Gerig Force field parameterization for the 4-fluorophenyl group . . . . . . . . . . 711--717 Kenny B. Lipkowitz and Brian Baker and Richard Zegarra Theoretical studies in molecular recognition: Enantioselectivity in chiral chromatography . . . . . . . . . 718--732 Alice Chung-Phillips Methods for the Fourier-series expansion of torsional energies . . . . . . . . . 733--747 Anonymous Announcement . . . . . . . . . . . . . . 748--748 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
T. W. Dingle and S. Huzinaga and M. Klobukowski Contraction of the well-tempered Gaussian basis sets: the first-row diatomic molecules . . . . . . . . . . . 753--769 Millard H. Lambert and Harold A. Scheraga Pattern recognition in the prediction of protein structure. I. Tripeptide conformational probabilities calculated from the amino acid sequence . . . . . . 770--797 Millard H. Lambert and Harold A. Scheraga Pattern recognition in the prediction of protein structure. II. Chain conformation from a probability-directed search procedure . . . . . . . . . . . . 798--816 Millard H. Lambert and Harold A. Scheraga Pattern recognition in the prediction of protein structure. III. An importance-sampling minimization procedure . . . . . . . . . . . . . . . 817--831 Soo Gyeong Cho and Rayomand J. Unwalla and Frank K. Cartledge and Salvatore Profeta Jr. Chlorosilanes: Development and application of MM2 force field parameters . . . . . . . . . . . . . . . 832--849 D. K. Chang and D. W. Urry Polypentapeptide of elastin: Damping of internal chain dynamics on extension . . 850--855 Marvin Waldman and Brian B. Masek Analytical energy derivatives and normal modes in force fields employing lone-pair pseudoatoms . . . . . . . . . 856--860 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Paul Müller and Jiri Mareda Steric effects on reaction rates. XI. Solvolysis of tertiary carbon substrates rationalized by molecular mechanics calculations . . . . . . . . . . . . . . 863--868 J. Fernández Rico and R. López and G. Ramírez Improved algorithm for the calculation of one-electron two-center integrals with STOs . . . . . . . . . . . . . . . 869--874 J. M. L. Martin and J. P. François and R. Gijbels Combined bond-polarization basis sets for accurate determination of dissociation energies. II. Basis set superposition error as a function of the parent basis set . . . . . . . . . . . . 875--886 Angel L. Esteban and Maria P. Galache and Francisco Mora and Ernesto Diez and Jesus San Fabian Long-Range proton-proton coupling constants. I. Propanic coupling involving a methyl group $^4$J$_{MeH}$ 887--895 Gordon M. Crippen Linearized embedding: a new metric matrix algorithm for calculating molecular conformations subject to geometric constraints . . . . . . . . . 896--902 David M. Ferguson and William A. Glauser and Douglas J. Raber Molecular mechanics conformational analysis of cyclononane using the RIPS method and comparison with quantum-mechanical calculations . . . . 903--910 L. Carballeira and R. A. Mosquera and M. A. Rios Molecular mechanics of peroxides. II. Cyclic compounds . . . . . . . . . . . . 911--920 Virginia Yip and Ron Elber Calculations of a list of neighbors in Molecular Dynamics simulations . . . . . 921--927 Ludwik Adamowicz Coupled cluster method with first-order correlation orbitals versus multireference configuration interaction method. Accurate calculations for HF, H$_2$O, and NH$_3$ . . . . . . . . . . . 928--934 Xue-Feng Zhou and Peter Pulay Characters for symmetric and antisymmetric higher powers of representations: Application to the number of anharmonic force constants in symmetrical molecules . . . . . . . . . 935--938 Peter L. Cummins and Jill E. Gready Computational strategies for the optimization of equilibrium geometries and transition-state structures at the semiempirical level . . . . . . . . . . 939--950 Tamar Schlick A recipe for evaluating and differentiating $\cos \varphi$ expressions . . . . . . . . . . . . . . 951--956 Xiaoping Cao Molecular symmetry and ab initio calculations. I. Symmetry-matrix and symmetry-supermatrix . . . . . . . . . . 957--962 Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Karl Jug and Eckhard Fasold and M. S. Gopinathan A concept of charge and valence for ab initio wave functions . . . . . . . . . 965--974 José W. Saldanha and Brendan Howlin and Louis Du Toit and Rex A. Palmer The dynamics of gallamine: a potent neuromuscular blocker. A determination by quantum mechanics and molecular dynamics (i) in vacuo studies . . . . . 975--981 Matthew Clark and Richard D. Cramer III and Nicole Van Opdenbosch Validation of the general purpose Tripos 5.2 force field . . . . . . . . . . . . 982--1012 G. L. Silver Bivariate interpolation for experimental designs . . . . . . . . . . . . . . . . 1013--1015 Jan K. Labanowski and Richard A. Dammkoehler and Ioan Motoc Orbital electronegativity and analytical representation of atom valence state energy . . . . . . . . . . . . . . . . . 1016--1030 Duli C. Jain and Denyse De Gale and Anne-Marie Sapse A theoretical study of solvation energies of FCH$_2$COO$^-$, FCH$_2$COOH, and F$_2$CHCOO$^-$ . . . . . . . . . . . 1031--1037 Carol A. Venanzi and Preston M. Canzius and Zhifeng Zhang and Jeffrey D. Bunce A molecular mechanics analysis of molecular recognition by cyclodextrin mimics of $\alpha$-chymotrypsin . . . . 1038--1052 Anonymous Masthead . . . . . . . . . . . . . . . . fmi