John Anthony Pople
Bibliography
Pople 1
John Anthony Pople—Bibliography
The bibliography was compiled by Damian Moran with help from Larry Curtiss and Leo Radom.
(1)
1950
(2)
(3)
1951
(4)
(5)
(6)
(7)
(8)
1952
(9)
(10)
(11)
1953
(12)
(13)
(14)
(15)
(16)
(17)
(18)
(19)
(20)
(21)
1954
(22)
(23)
(24)
(25)
(26)
(27)
(28)
(29)
(30)
(31)
(32)
(33)
1955
(With J. E. Lennard-Jones) The molecular orbital theory of chemical valency. IV. The significance of
equivalent orbitals. Proc. Roy. Soc. A, 202, 166–180.
The molecular orbital theory of chemical valency. V. The structure of water and similar molecules.
Proc. Roy. Soc. A, 202, 323–336.
Molecular association in liquids. II. A theory of the structure of water. Proc. Roy. Soc. A, 205, 163–
178.
The communal entropy of dense systems. Phil. Mag., Ser. [7], 42, 459–467.
(With J. E. Lennard-Jones) The molecular orbital theory of chemical valency. IX. The interaction of
paired electrons in chemical bonds. Proc. Roy. Soc. A, 210, 190–206.
(With J. E. Lennard-Jones) Molecular association in liquids. I. Molecular association due to lone-pair
electrons. Proc. Roy. Soc. A, 205, 155–162.
(With J. E. Lennard-Jones) A survey of the principles determining the structure and properties of
molecules. I. The factors responsible for molecular shape and bond energies. Discussions Faraday
Soc., 10, 9–18.
Molecular association in liquids. III. A theory of cohesion of polar liquids. Proc. Roy. Soc. A, 215,
67–83.
(With J. E. Lennard-Jones) The spatial correlation of electrons in atoms and molecules. I. Helium and
similar two electron systems in their ground states. Phil. Mag., Ser. [7], 43, 581–591.
(With A. Brickstock) The spatial correlation of electrons in atoms and molecules. II. Two electron
systems in excited states. Phil. Mag., Ser. [7], 43, 1090–1098.
The statistical mechanics of systems with non-central force fields. Discussions Faraday Soc., 15, 35–
43.
Dielectric polarization of a dipolar lattice. Phil. Mag., Ser. [7], 44, 1276–1280.
The electronic structure and polarity of the water molecule. J. Chem. Phys., 21, 2234–2235.
The viscosity of isotopic substances. Physica (The Hague), 19, 668–668.
Electron interactions in unsaturated hydrocarbons. Trans. Faraday Soc., 49, 1375–1385.
The cell theory of liquid mixtures. Trans. Faraday Soc., 49, 591–599.
(With A. Brickstock) The spatial correlation of electrons in atoms and molecules. III. The influence of
spin and antisymmetry on the correlation of electrons. Phil. Mag., Ser. [7], 44, 697–704.
(With A. Brickstock) The spatial correlation of electrons in atoms and molecules. IV. The correlation
of electrons on a spherical surface. Phil. Mag., Ser. [7], 44, 705–711.
(With A. B. F. Duncan) The structure of some simple molecules with lone pair electrons. Trans.
Faraday Soc., 49, 217–224.
(With A. C. Hurley and J. E. Lennard-Jones) The molecular orbital theory of chemical valency. XVI.
A theory of paired-electrons in polyatomic molecules. Proc. Roy. Soc. A, 220, 446–455.
The statistical mechanics of assemblies of axially symmetric molecules. I. General theory. Proc. Roy.
Soc. A, 221, 498–507.
The statistical mechanics of assemblies of axially symmetric molecules. II. Second virial coefficients.
Proc. Roy. Soc. A, 221, 508–516.
(With A. Brickstock) Resonance energies and charge distributions of unsaturated hydrocarbon
radicals and ions. Trans. Faraday Soc., 50, 901–911.
(With R. K. Nesbet) Self-consistent orbitals for radicals. J. Chem. Phys., 22, 571–572.
Molecular orbital perturbation theory. I. A perturbation method based on self-consistent orbitals.
Proc. Roy. Soc. A, 233, 233–241.
The electronic spectra of aromatic molecules. II. A theoretical treatment of excited states of alternant
hydrocarbon molecules based on self-consistent molecular orbitals. Proc. Phys. Soc. A, 68, 81–89.
(With A. D. Buckingham) Theoretical studies of the Kerr effect. I. Deviations from a linear
polarization law. Proc. Phys. Soc. A, 68, 905–909.
(With N. S. Hush) Ionization potentials and electron affinities of conjugated hydrocarbon molecules
and radicals. Trans. Faraday Soc., 51, 600–605.
(With A. D. Buckingham) The dielectric constant of an imperfect non-polar gas. Trans. Faraday Soc.,
51, 1029–1035.
(With A. D. Buckingham) The statistical mechanics of imperfect polar gases. I. Second virial
coefficients. Trans. Faraday Soc., 51, 1173–1179.
(With A. D. Buckingham) The statistical mechanics of imperfect polar gases. II. Dielectric
polarization. Trans. Faraday Soc., 51, 1179–1183.
(With H. C. Longuet-Higgins) The electronic spectra of aromatic molecules. IV. Excited states of odd
alternant hydrocarbon radicals and ions. Proc. Phys. Soc. A, 68, 591–600.
(With P. Schofield) Molecular orbital perturbation theory. II. Charge displacement and stabilization in
conjugated molecules. Proc. Roy. Soc. A, 233, 241–247.
Pople 2
(34)
(35)
(36)
1956
(37)
(38)
(39)
(40)
(41)
1957
(42)
(43)
(44)
(45)
(46)
(47)
(48)
(49)
(50)
(51)
(52)
(53)
(54)
(55)
(56)
(57)
(58)
(59)
(60)
(61)
(62)
(63)
(64)
(65)
(66)
(67)
1958
Molecular orbital and valence bond methods. Svensk. Kem. Tidskr. 67, 8–&.
Proton magnetic resonance of hydrocarbons. J. Chem. Phys., 24, 1111–1111.
(With H. J. Bernstein and W. G. Schneider) The proton magnetic resonance spectra of conjugated
aromatic hydrocarbons. Proc. Roy. Soc. A, 236, 515–528.
(With A. D. Buckingham) Electromagnetic properties of compressed gases. Discussions Faraday
Soc., 17–21.
(With A. D. Buckingham) A theory of magnetic double refraction. Proc. Phys. Soc. B, 69, 1133–
1138.
(With H. C. Longuet-Higgins) Transport properties of a dense fluid of hard spheres. J. Chem. Phys.,
25, 884–889.
(With J. N. Murrell) The intensities of the symmetry-forbidden electronic bands of benzene. Proc.
Phys. Soc. A, 69, 245–252.
The molecular-orbital and equivalent-orbital approach to molecular structure. Quarterly Rev., 11,
273–290.
The theory of chemical shifts in nuclear magnetic resonance. I. Induced current densities. Proc. Roy.
Soc. A, 239, 541–549.
The theory of chemical shifts in nuclear magnetic resonance. II. Interpretation of proton shifts. Proc.
Roy. Soc. A, 239, 550–556.
Die deutung der verschiebungen der kernmagnetischen resonanz in h-brucken. Angew. Chem., 69,
755–755.
Application of self-consistent molecular orbital methods to pi-electrons. J. Phys. Chem., 61, 6–10.
(With B. J. Alder) Third virial coefficient for intermolecular potentials with hard sphere cores. J.
Chem. Phys., 26, 325–328.
(With H. J. Bernstein and W. G. Schneider) The analysis of nuclear magnetic resonance spectra. I.
Systems of two and three nuclei. Can. J. Chem.-Rev. Can. Chim., 35, 65–81.
(With H. J. Bernstein and W. G. Schneider) Proton magnetic resonance spectrum of naphthalene. J.
Chem. Phys., 26, 957–958.
(With A. D. Buckingham) Electric quadrupole moments and dielectric constants. J. Chem. Phys., 27,
820–821.
(With H. C. Longuet-Higgins) Electronic spectral shifts of nonpolar molecules in nonpolar solvents.
J. Chem. Phys., 27, 192–194.
(With W. G. Schneider and H. J. Bernstein) The analysis of nuclear magnetic resonance spectra. II.
two pairs of two equivalent nuclei. Can. J. Chem.-Rev. Can. Chim., 35, 1060–1072.
(With W. G. Schneider and H. J. Bernstein) The analysis of nuclear magnetic resonance spectra. III.
Pyridine and deuterated pyridines. Can. J. Chem.-Rev. Can. Chim., 35, 1487–1495.
(With P. Schofield) Electric polarizability of atoms and molecules. Phil. Mag., Ser. [7], 2, 591–598.
(With J. W. Sidman) Intensity of the symmetry-forbidden electronic absorption band of
formaldehyde. J. Chem. Phys., 27, 1270–1277.
(With A. D. Buckingham) The polarization of a hydrogen atom in combined electric and magnetic
fields. Cambridge Philos. Soc. 53, 262.
(With H. C. Longuet-Higgins) Displacements spectaux de frequences electroniques de molecules non
polaires dans des solvants non polaires. Colloques Internationaux du Centre National del la
Recherche Scientifique 77, 337.
Nuclear spin coupling by electron orbital polarization. Mol. Phys., 1, 216–222.
The effect of quadrupole relaxation on nuclear magnetic resonance multiplets. Mol. Phys., 1, 168–
174.
Molecular orbital theory of aromatic ring currents. Mol. Phys., 1, 175–180.
Nuclear magnetic resonance and rotational isomerism in substituted ethanes. Mol. Phys., 1, 3–8.
(With R. J. Abraham and H. J. Bernstein) The analysis of nuclear magnetic resonance spectra. IV.
Four nuclei - AB3. Can. J. Chem.-Rev. Can. Chim., 36, 1302–1307.
(With H. C. Longuet-Higgins) Theory of the Renner effect in the NH2 radical. Mol. Phys., 1, 372–
383.
(With T. W. Marshall) Nuclear magnetic shielding of a hydrogen atom in an electric field. Mol. Phys.,
1, 199–202.
(With W. G. Schneider and H. J. Bernstein) Analysis of the nuclear magnetic resonance spectra of
pyridine and some deuterated pyridines. Ann. N. Y. Acad. Sci., 70, 806–816.
(With W. G. Schneider and H. J. Bernstein) The proton magnetic resonance spectra of azulene and
acepleiadylene. J. Am. Chem. Soc., 80, 3497–3502.
(With W. G. Schneider and H. J. Bernstein) Proton magnetic resonance chemical shift of free
(gaseous) and associated (liquid) hydride molecules. J. Chem. Phys., 28, 601–607.
High resolution proton magnetic resonance of organic compounds. Am. Chem. Sp. Soc. Publ., 12,
211–&.
Pople 3
(68)
(69)
(70)
1959
(71)
(72)
(73)
1960
(74)
(75)
(76)
(77)
1961
(78)
(79)
(80)
1962
(81)
(82)
(83)
(84)
(85)
(86)
(87)
(88)
(89)
(90)
1963
(91)
(92)
(93)
(94)
(95)
1964
(96)
(97)
(98)
(99)
(100)
(101)
1965
(With H. C. Longuet-Higgins and J. P. Valleau) The transport of energy and matter in a dense twocomponent mixture of hard spheres. Proceedings of the International Symposium on Transport
Process in Statistical Mechanics; Interscience: Brussels, p 73.
Quantum theory - theory of molecular structure and valence. Annu. Rev. Phys. Chem., 10, 331–348.
(With W. G. Schneider and H. J. Bernstein) High-resolution nuclear magnetic resonance. McGrawHill: New York.
The Renner effect and spin-orbit coupling. Mol. Phys., 3, 16–22.
(With R. J. Abraham) Rotational isomerism in aldehydes. Mol. Phys., 3, 609–611.
(With P. Diehl) The analysis of complex nuclear magnetic resonance spectra. II. Some further
systems with one strong coupling constant. Mol. Phys., 3, 557–561.
(With T. W. Marshall) Nuclear magnetic shielding and diamagnetic susceptibility of interacting
hydrogen atoms. Mol. Phys., 3, 339–349.
(With T. Schaefer) The analysis of complex nuclear magnetic resonance spectra. I. Systems with one
pair of strongly coupled nuclei. Mol. Phys., 3, 547–556.
Nuclear magnetic resonance. Ann. Reports on the Progress of Chem. 56, 78.
(With F. E. Karasz) A theory of fusion of molecular crystals. II. Phase diagrams and relations with
solid state transitions. J. Phys. Chem. Solids, 20, 294–306.
(With F. E. Karasz) A theory of fusion of molecular crystals. I. The effects of hindered rotation. J.
Phys. Chem. Solids, 18, 28–39.
Molecular orbital theory and crystals. Proc. Symp. Electrical Conductivity Org. Solids, 147.
Molecular-orbital theory of diamagnetism. I. An approximate LCAO scheme. J. Chem. Phys., 37, 53–
59.
Molecular-orbital theory of diamagnetism. II. Calculation of Pascal constants for some noncyclic
molecules. J. Chem. Phys., 37, 60–66.
(With J. Guy, A. A. Bothner-by, E. W. Randall, R. J. Abraham, R. F. Zurcher, E. R. Andrew, A. C.
M. Finch, D. W. Davies, E. L. Mackor, A. R. Ubbelohde and J. I. Musher) General discussion.
Discussions Faraday Soc., 64–73.
(With M. J. Musgrave) General valence force field for diamond. Proc. Roy. Soc. A, 268, 474–484.
(With M. J. Musgrave) Stability under pressure of crystals with diamond or zinc-blende structure. J.
Phys. Chem. Solids, 23, 321–323.
(With S. H. Walmsley) Electronic states of long polyenes with alternating bond lengths. Trans.
Faraday Soc., 58, 441–448.
(With S. H. Walmsley) Bond alternation defects in long polyene molecules. Mol. Phys., 5, 15–20.
Reply to letter by H. F. Hameka. J. Chem. Phys., 37, 3009–3010.
The physics and chemistry of high pressure-induction to physics and chemistry at ultra-high
pressures. Proc. Conf. Phys. Chem. High Pressures, London, 27-29 June.
Nuclear magnetic resonance in diamagnetic materials. The theory of chemical shifts. Discuss.
Faraday Soc. 34, 7–14.
Molecular orbital theory of diamagnetic polarization. III. Anisotropic properties of carbonate and
nitrate ions. J. Chem. Phys., 38, 1276–1278.
(With A. D. Buckingham) High-resolution NMR spectra in electric fields. Trans. Faraday Soc., 59,
2321–2330.
(With C. S. Johnson, R. E. Benson, A. D. Buckingham, A. D. Cohen, K. A. McLauchlan, A. A.
Bothner-by, A. Gawer, Hardisso.A, R. Ernst, J. E. Nordlander, Whitesid.Gm, W. G. Schneider, S.
Brownstein, A. D. Josey, E. R. Andrew, G. G. Hall, R. E. Richards, J. N. Shoolery, C. Maclean, R. S.
Milner, D. R. Eaton, W. C. Neikam, W. D. Phillips, J. W. White, D. F. Evans, H. Gunther, J. D.
Thwaites, J. S. Waugh, L. Pratt, J. A. S. Smith, L. W. Reeves, N. Sheppard, L. M. Jackman, C. N.
Banwell, J. D. Roberts, E. J. Wells, B. P. Dailey, E. L. Mackor, R. G. Eades and H. Primas)
Diskussionstagung der faraday society uber hochauflosende kernresonanzspektroskopie. Angew.
Chem., 75, 213–216.
(With M. Karplus) Theory of carbon NMR chemical shifts in conjugated molecules. J. Chem. Phys.,
38, 2803–2807.
Theory of carbon chemical shifts in NMR. Mol. Phys., 7, 301–306.
Molecular orbital theory of diamagnetism. IV. Anisotropic properties of benzene. J. Chem. Phys., 41,
2559–2560.
(With D. P. Santry) Molecular orbital theory of nuclear spin coupling constants. Mol. Phys., 8, 1–18.
(With D. P. Santry) Molecular orbital theory of hydrocarbons. I. Bond delocalization in paraffins.
Mol. Phys., 7, 269–286.
(With S. H. Walmsley) Intermolecular vibrations of solid carbon dioxide. Mol. Phys., 8, 345–356.
Two-dimensional chart of quantum chemistry. J. Chem. Phys., 43, S229–S230.
(With A. A. Bothner-by) Diamagnetic anisotropy of electron groups. Annu. Rev. Phys. Chem., 16, 43–
64.
(With A. A. Bothner-by) Nuclear spin coupling between geminal hydrogen atoms. J. Chem. Phys., 42,
1339–1349.
Pople 4
(102)
(103)
(104)
(105)
(106)
(107)
1966
(108)
(109)
(110)
1967
(111)
(112)
(113)
(114)
1968
(115)
(116)
(117)
(118)
(119)
(120)
(121)
(122)
(123)
(124)
1969
(125)
(126)
(127)
(128)
(129)
(130)
(131)
(132)
(133)
(134)
1970
(With A. F. Ferguson) Molecular orbital theory diamagnetism. V. Anisotropies of some aromatic
hydrocarbon molecules. J. Chem. Phys., 42, 1560–1563.
(With D. P. Santry) A molecular orbital theory of hydrocarbons. II. Ethane, ethylene and acetylene.
Mol. Phys., 9, 301–310.
(With D. P. Santry) A molecular orbital theory of hydrocarbons. III. Nuclear spin coupling constants.
Mol. Phys., 9, 311–318.
(With D. P. Santry and G. A. Segal) Approximate self-consistent molecular orbital theory. I. Invariant
procedures. J. Chem. Phys., 43, S129–S135.
(With G. A. Segal) Approximate self-consistent molecular orbital theory. II. Calculations with
complete neglect of differential overlap. J. Chem. Phys., 43, S136–S149.
(With G. A. Segal) Approximate self-consistent molecular orbital theory. III. CNDO results for AB2
and AB3 systems. J. Chem. Phys., 44, 3289–3296.
(With K. G. Untch) Induced paramagnetic ring currents. J. Am. Chem. Soc., 88, 4811–4815.
Nuclear magnetic resonance in study of liquids. Discussions Faraday Soc., 192–195.
(With D. L. Beveridge and P. A. Dobosh) Approximate self-consistent molecular-orbital theory. V.
Intermediate neglect of differential overlap. J. Chem. Phys., 47, 2026–2033.
(With M. Gordon) Molecular orbital theory of electronic structure of organic compounds. I.
Substituent effects and dipole moments. J. Am. Chem. Soc., 89, 4253–4261.
(With D. L. Beveridge and N. S. Ostlund) Recent progress in approximate self-consistent field theory.
Int. J. Quantum Chem., 1S, 293–&.
(With J. McIver and N. S. Ostlund) Finite perturbation theory for nuclear spin coupling constants.
Chem. Phys. Lett., 1, 465–466.
(With D. L. Beveridge) Delocalization of unpaired electron density of pi-radicals into substituent
phenyl groups. J. Chem. Phys., 49, 4725–4726.
(With D. L. Beveridge and P. A. Dobosh) Molecular-orbital theory of geometry and hyperfine
coupling constants of fluorinated methyl radicals. J. Chem. Phys., 48, 4802–4803.
(With D. L. Beveridge and P. A. Dobosh) Molecular orbital theory of electronic structure of organic
compounds. II. Spin densities in paramagnetic species. J. Am. Chem. Soc., 90, 4201–4209.
(With M. S. Gordon) Approximate self-consistent molecular-orbital theory. VI. INDO calculated
equilibrium geometries. J. Chem. Phys., 49, 4643–4650.
(With J. W. McIver and N. S. Ostlund) Self-consistent perturbation theory. I. Finite-perturbation
methods. J. Chem. Phys., 49, 2960–2964.
(With J. W. McIver and N. S. Ostlund) Self-consistent perturbation theory. II. Nuclear-spin coupling
constants. J. Chem. Phys., 49, 2965–2970.
(With M. D. Newton and N. S. Ostlund) Projection of diatomic differential overlap - least-squares
projection of two-center distributions onto one-center functions. J. Chem. Phys., 49, 5192–5194.
(With M. S. Gordon) MBLD: Standard geometric models and Cartesian coordinates of molecules.
QCPE, submitted.
(With W. J. Hehre) Atomic electron populations for some simple molecules. Chem. Phys. Lett., 2,
379–380.
(With W. J. Hehre) Atomic electron populations by molecular orbital theory. Symp. Faraday Soc.,
15–22.
(With W. J. Hehre and R. F. Stewart) Self-consistent molecular-orbital methods. I. Use of Gaussian
expansions of Slater-type atomic orbitals. J. Chem. Phys., 51, 2657–2664.
(With M. D. Newton, W. A. Lathan, W. J. Hehre and J. A. Pople) Self-consistent molecular-orbital
methods. III. Comparison of Gaussian expansion and PDDO [projection of diatomic differential
overlap] methods using minimal STO [Slater-type orbital] basis sets. J. Chem. Phys., 51, 3927–3932.
(With N. S. Ostlund, M. D. Newton and J. W. McIver) Calculation of nuclear spin coupling constants
from ab initio wavefunctions. J. Magn. Reson., 1, 298-301.
(With W. A. Lathan and W. J. Hehre) Molecular orbital dissociation energies for small hydrocarbons.
Chem. Phys. Lett., 3, 579-580.
(With J. Del Bene) Intermolecular energies of small water polymers. Chem. Phys. Lett., 4, 426-428.
(With W. J. Hehre, W. A. Lathan, R. Ditchfield and M. D. Newton) Gaussian 70, Quantum Chemistry
Program Exchange, Program No. 237.
Molecular orbital methods in organic chemistry. Accounts Chem. Res., 3, 217–223.
(With R. Ditchfield and W. J. Hehre) Self-consistent molecular orbital methods. VI. Energy
optimized Gaussian atomic orbitals. J. Chem. Phys., 52, 5001–5007.
(With R. Ditchfield and D. P. Miller) Self-consistent molecular-orbital methods. VII. Convergence of
Gaussian expansions of Slater-type atomic orbitals in calculations of first-order and second-order
properties. J. Chem. Phys., 53, 613–619.
(With W. J. Hehre) Methyl inductive effect on acid-base strengths. Tetrahedron Lett., 2959–2962.
(With W. J. Hehre) Molecular orbital theory of electronic structure of organic compounds. III. Abinitio studies of charge distribution using a minimal Slater-type basis. J. Am. Chem. Soc., 92, 2191–
2197.
Pople 5
(135)
(136)
(137)
(138)
(139)
(140)
(141)
(142)
(143)
(144)
(145)
(146)
(147)
(148)
(149)
(150)
(151)
(152)
(153)
(154)
(155)
(156)
(157)
(158)
(159)
(160)
(161)
(162)
1971
(With W. J. Hehre, R. Ditchfield and R. F. Stewart) Self-consistent molecular orbital methods. IV.
Use of Gaussian expansions of Slater-type orbitals - extension to second-row molecules. J. Chem.
Phys., 52, 2769–2773.
(With W. J. Hehre and R. Ditchfield) Self-consistent molecular-orbital methods. VIII. Molecular
studies with least energy minimal atomic orbitals. J. Chem. Phys., 53, 932–935.
(With W. J. Hehre, R. Ditchfield and L. Radom) Molecular orbital theory of electronic structure of
organic compounds. V. Molecular theory of bond separation. J. Am. Chem. Soc., 92, 4796–4801.
(With W. A. Lathan and W. J. Hehre) Theoretical structures for protonated methane and protonated
ethane. Tetrahedron Lett., 2699–2701.
(With G. E. Maciel, J. W. McIver and N. S. Ostlund) Approximate self-consistent molecular orbital
theory of nuclear spin coupling. I. Directly bonded carbon-hydrogen coupling constants. J. Am.
Chem. Soc., 92, 1–11.
(With G. E. Maciel, J. W. McIver and N. S. Ostlund) Approximate self-consistent molecular orbital
theory of nuclear spin coupling. II. Fermi contact contributions to coupling between carbon and
directly bonded atoms. J. Am. Chem. Soc., 92, 11–18.
(With G. E. Maciel, J. W. McIver and N. S. Ostlund) Approximate self-consistent molecular orbital
theory of nuclear spin coupling. IV. Vicinal proton-proton coupling constants in substituted ethanes
and ethylenes and related compounds. J. Am. Chem. Soc., 92, 4497–4506.
(With G. E. Maciel, J. W. McIver and N. S. Ostlund) Approximate self-consistent molecular orbital
theory of nuclear spin coupling. V. Proton-proton coupling constnts in substituted benzenes. J. Am.
Chem. Soc., 92, 4506–4512.
(With G. E. Maciel, J. W. McIver and N. S. Ostlund) Approximate self-consistent molecular orbital
theory of nuclear spin coupling. III. Geminal proton-proton coupling constants. J. Am. Chem. Soc.,
92, 4151–4157.
(With M. D. Newton, W. A. Lathan and W. J. Hehre) Self-consistent molecular orbital methods. V.
Ab-initio calculation equilibrium geometries and quadratic force constants. J. Chem. Phys., 52, 4064–
4072.
(With L. Radom) Molecular orbital theory of electronic structure of organic compounds. IV. Internal
rotation in hydrocarbons using a minimal Slater-type basis. J. Am. Chem. Soc., 92, 4786–4795.
(With L. Radom, V. Buss and P. v. R. Schleyer) Rotational barriers in 1-propyl cations. J. Am. Chem.
Soc., 92, 6987–6988.
(With L. Radom, V. Buss and P. v. R. Schleyer) Rotational barriers of alkyl cations. J. Am. Chem.
Soc., 92, 6380–6382.
(With W. A. Lathan and W. J. Hehre) Barriers in ethyl cations. J. Am. Chem. Soc. 92, 2141–2143.
(With J. Del Bene) Theory of molecular interactions. I. Molecular orbital studies of water polymers
using a minimal slater-type basis. J. Chem. Phys., 52, 4858–4866.
(With R. Ditchfield, W. J. Hehre and L. Radom) Molecular orbital theory of bond separation. Chem.
Phys. Lett., 5, 13–14.
The Calculation of wave functions taking account of all electrons. Aspects de la chimie quantique
contemporaine. Coloq Int. C. N. R. S., No. 195.
(With R. Ditchfield and D. P. Miller) Molecular orbital theory of carbon NMR chemical shifts. Chem.
Phys. Lett., 6, 573–575.
(With D. L. Beveridge) Approximate molecular orbital theory. (McGraw-Hill Series in Advanced
Chemistry). New York: McGraw-Hill.
(With J. E. Del Bene) Theory of molecular interactions. II. Molecular orbital studies of HF polymers
using a minimal Slater-type basis. J. Chem. Phys., 55, 2296–2299.
(With J. E. Del Bene and R. Ditchfield) Self-consistent molecular orbital methods. X. Molecular
orbital studies of excited states with minimal and extended basis sets. J. Chem. Phys., 55, 2236–2241.
(With R. Ditchfield and W. J. Hehre) Self-consistent molecular-orbital methods. IX. Extended
Gaussian-type basis for molecular-orbital studies of organic molecules. J. Chem. Phys., 54, 724–728.
(With R. Ditchfield and D. P. Miller) Self-consistent molecular orbital methods. XI. Molecular orbital
theory of NMR chemical shifts. J. Chem. Phys., 54, 4186-4193.
(With W. A. Lathan and L. A. Curtiss) Theory of ionization of ethane. Mol. Phys., 22, 1081–1088.
(With W. A. Lathan and W. J. Hehre) Molecular orbital theory of electronic structure of organic
compounds. VI. Geometries and energies of small hydrocarbons. J. Am. Chem. Soc., 93, 808–815.
(With W. A. Lathan, W. J. Hehre and L. A. Curtiss) Molecular orbital theory of electronic structure of
organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations. J.
Am. Chem. Soc., 93, 6377–6387.
(With L. Radom, V. Buss and P. v. R. Schleyer) Structures and relative stabilities of C3H7+ cations. J.
Am. Chem. Soc., 93, 1813–1815.
(With L. Radom and W. J. Hehre) Conformations and heats of formation of organic molecules by use
of a minimal Slater type basis. 2299–2303.
Pople 6
(163)
(164)
(165)
(166)
(167)
1972
(168)
(169)
(170)
(171)
(172)
(173)
(174)
(175)
(176)
(177)
(178)
(179)
(180)
(181)
(182)
(183)
(184)
(185)
(186)
(187)
(188)
1973
(With L. Radom and W. J. Hehre) Molecular orbital theory of electronic structure of organic
compounds. VII. Systematic study of energies, conformations, and bond interactions. J. Am. Chem.
Soc., 93, 289–300.
(With L. Radom, W. A. Lathan and W. J. Hehre) Molecular orbital theory of electronic structure of
organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons. J. Am. Chem.
Soc., 93, 5339–5342.
(With W. J. Hehre and R. Ditchfield) Self-consistent molecular orbital methods. XII. Further
extensionsof Gaussian-type basis sets for use in molecular orbital studies of organic molecules. J.
Chem. Phys., 56, 2257–2261.
Electronic states and wave functions associated with orbital energy crossing. Int. J. Quantum Chem.,
5, 175–182.
(With R. Ditchfield and J. E. Del Bene) Molecular-orbital theory of electronic-structure of organic
compounds. IX. Study of n→π* transition energies in small molecules. J. Am. Chem. Soc., 94, 703–
707.
(With R. Ditchfield and J. Del Bene) Molecular-orbital theory of electronic-structure of organic
compounds. XIV. Equilibrium geometries and energies of low-lying excited-states. J. Am. Chem.
Soc., 94, 4806–4811.
(With P. C. Hariharan) The effect of d-functions on molecular-orbital energies for hydrocarbons.
Chem. Phys. Lett., 16, 217–219.
(With P. C. Hariharan and W. A. Lathan) Molecular-orbital theory of simple carbonium-ions. Chem.
Phys. Lett., 14, 385–388.
(With W. J. Hehre) Molecular-orbital theory of electronic-structure of organic compounds. XV.
Protonation of benzene. J. Am. Chem. Soc., 94, 6901–6904.
(With W. J. Hehre) Self-consistent molecular-orbital methods. XIII. Extended Gaussian-type basis for
boron. J. Chem. Phys., 56, 4233–4234.
(With W. J. Hehre and R. Ditchfield) Self-consistent molecular-orbital methods. XII. Further
extensions of Gaussian-type basis sets for use in molecular-orbital studies of organic-molecules. J.
Chem. Phys., 56, 2257–2261.
(With W. J. Hehre and L. Radom) Inversion barriers in para-substituted anilines from ab-initio
molecular-orbital theory. J. Chem. Soc.-Chem. Commun., 669–670.
(With W. J. Hehre and L. Random) Molecular-orbital theory of electronic-structure of organic
compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes. J.
Am. Chem. Soc., 94, 1496–1504.
(With R. Hoffmann, W. J. Hehre, L. Salem, P. v. R. Schleyer and L. Radom) Strong conformational
consequences of hyperconjugation. J. Am. Chem. Soc., 94, 6221–6223.
(With G. A. Jeffrey and L. Radom) The application of ab-initio molecular-orbital theory to the
anomeric effect - comparison of theoretical predictions and experimental-data on conformations and
bond lengths in some pyranoses and methyl pyranosides. Carbohydr. Res., 25, 117–131.
(With L. Radom, G. L. Carlson, W. G. Fateley and W. J. Hehre) Torsional barriers in para-substituted
phenols from ab-initio molecular-orbital theory and far infrared spectroscopy. J. Chem. Soc.-Chem.
Commun., 308–309.
(With L. Radom and W. J. Hehre) Molecular-orbital theory of electronic-structure of organic
compounds. XIII. Fourier component analysis of internal-rotation potential functions in saturated
molecules. J. Am. Chem. Soc., 94, 2371–2381.
(With L. Radom, W. J. Hehre and W. A. Lathan) Internal-rotation in some organic-molecules
containing methyl, amino, hydroxyl, and formyl groups. Aust. J. Chem., 25, 1601–1612.
(With L. Radom and W. L. Mock) Distortion of double-bond in ethylene. Tetrahedron Lett., 479–482.
(With L. Radom and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure of organic
compounds. XVI. Conformations and stabilities of substituted ethyl, propyl, and butyl cations. J. Am.
Chem. Soc., 94, 5935–5945.
(With L. Radom, P. v. R. Schleyer and V. Buss) Molecular-orbital theory of electronic-structure of
organic compounds. XI. Geometries and energies of C3H7+ cations. J. Am. Chem. Soc., 94, 311–321.
(With W. J. Hehre) Self-consistent molecular orbital methods. XIII. Extended gaussian-type basis for
boron. J. Chem. Phys., 56, 4233–4234.
(With L. Radom) Ab initio molecular orbital theory of organic molecules. MTP Int. Rev. Sci., 1, 71–
112.
Quantum chemistry. Theory of geometries and energies of small molecules. In Computational
Methods for Large Molecules and Localized States in Solids; F. Herman, A. D. McLean, and R. K.
Nesbet, Eds.; Plenum Press: New York, p 11.
(With L. A. Curtiss) Molecular-orbital calculation of some vibrational properties of complex between
HCN and HF. J. Mol. Spectrosc., 48, 413–426.
(With J. E. Del Bene) Theory of molecular-interactions. III. Comparison of studies of H2O polymers
using different molecular-orbital basis sets. J. Chem. Phys., 58, 3605–3608.
Pople 7
(189)
(190)
(191)
(192)
(193)
(194)
(195)
(196)
(197)
(198)
(199)
(200)
(201)
(202)
1974
(203)
(204)
(205)
(206)
(207)
(208)
(209)
(210)
(211)
(212)
(213)
(214)
(215)
(216)
(217)
(218)
1975
(With P. C. Hariharan) Influence of polarization functions on molecular-orbital hydrogenation
energies. Theor. Chim. Acta, 28, 213–222.
(With W. A. Lathan, L. Radom and W. J. Hehre) Molecular-orbital theory of electronic-structure of
organic compounds. XVIII. Conformations and stabilities of trisubstituted methanes. J. Am. Chem.
Soc., 95, 699–703.
(With L. Radom, P. C. Hariharan and P. v. R. Schleyer) Molecular-orbital theory of electronicstructure of organic compounds. XIX. Geometries and energies of C3H5+ cations - energy
relationships among allyl, vinyl, and cyclopropyl cations. J. Am. Chem. Soc., 95, 6531–6544.
(With L. Radom, W. A. Lathan and W. J. Hehre) Molecular-orbital theory of electronic-structure of
organic compounds. XVII. Internal-rotation in 1,2-disubstituted ethanes. J. Am. Chem. Soc., 95, 693–
698.
(With L. Radom and P. v. R. Schleyer) Effects of substituents on mechanism of stereomutation of
allyl cations. J. Am. Chem. Soc., 95, 8193–8195.
(With L. Radom) Internal rotation potentials in biological molecules. Proc. Vth Jerusalem Symp., 5,
747.
(With W. A. Lathan, L. A. Curtiss, W. J. Hehre and J. B. Lisle) Molecular orbital structures of small
organic molecules and cations. Prog. Phys. Org. Chem., 10, 175–261.
(With W. A. Lathan, L. Radom, P. C. Hariharan and W. J. Hehre) Structures and stabilities of threemembered rings from ab initio molecular orbital theory. Fortschr. Chem. Forsch., 40, 1-45.
(With G. A. Jeffrey) Conformational energies and bond length variations in the glycosidic linkages of
oligosaccharides. Presented at the Stockholmd symposium on the structures of biological molecules,
July.
Theoretical models for chemistry. Proceedings of the Summer Research Conference on Theoretical
Chemistry, Energy Structure and Reactivity; D. W. Smith Ed.; Wiley: New York.
Structure determination by molecular orbital theory. Proc. Conf. XVI of Robert A. Welch Found. 16,
11.
FORTRAN IV. GAUSSIAN 70: Ab initio SCF-MO calculations on organic molecules QCPE 236.
Molecular-orbital studies of conformation. Tetrahedron, 30, 1605–1615.
(With J. S. Binkley and P. A. Dobosh) Calculation of spin-restricted single-determinant
wavefunctions. Mol. Phys., 28, 1423–1429.
(With F. Brigli, E. Heilbronner, E. Kloster-Jensen, A. Schmelzer, A. S. Manocha and L. Radom)
Photoelectron-spectrum of butatriene. Chem. Phys., 4, 107–119.
(With D. Cremer, J. S. Binkley and W. J. Hehre) Molecular-orbital theory of electronic-structure of
organic compounds. XXI. Rotational potentials for geminal methyl-groups. J. Am. Chem. Soc., 96,
6900–6903.
(With P. C. Hariharan) Accuracy of AHn equilibrium geometries by single determinant molecularorbital theory. Mol. Phys., 27, 209–214.
(With P. C. Hariharan, L. Radom and P. v. R. Schleyer) Molecular-orbital theory of electronicstructure of organic compounds. XX. C3H7+ cations with a polarized basis set. J. Am. Chem. Soc., 96,
599–601.
(With W. J. Hehre, R. T. McIver and P. v. R. Schleyer) Alkyl substituent effects on stability of
protonated benzene. J. Am. Chem. Soc., 96, 7162–7163.
(With G. A. Jeffrey and L. Radom) Application of ab-initio molecular-orbital theory to structural
moieties of carbohydrates. Carbohydr. Res., 38, 81–95.
(With L. Radom, J. Paviot. P. v. R. Schleyer) Rotational barriers in substituted ethyl radicals. J.
Chem. Soc.-Chem. Commun., 58–60.
Molecular orbital theory of the conformation of small organic molecules. Proceedings of the First
International Congress of Quantum Chemistry; R. Daudel and B. Pullman, Eds.; D. Reidel:
Dordrecht, 49-59.
Some deficiencies of MINDO/3 semi-empirical theory. J. Am. Chem. Soc., 97, 5306–5308.
(With J. S. Binkley) Moller-Plesset theory for atomic ground-state energies. Int. J. Quantum Chem.,
9, 229–236.
(With J. S. Binkley) Correlation energies for AHn molecules and cations. Mol. Phys., 29, 599–611.
(With J. S. Binkley and W. J. Hehre) Extended basis set studies of hydrocarbon molecular-orbital
energies. Chem. Phys. Lett., 36, 1–5.
(With D. Cremer) General definition of ring puckering coordinates. J. Am. Chem. Soc., 97, 1354–
1358.
(With D. Cremer) Molecular-orbital theory of electronic-structure of organic compounds. XXIII.
Pseudorotation in saturated five-membered ring compounds. J. Am. Chem. Soc., 97, 1358–1367.
(With L. A. Curtiss) Ab-initio calculation of vibrational force-field of water dimer. J. Mol. Spectrosc.,
55, 1–14.
(With J. D. Dill) Self-consistent molecular-orbital methods. XV. Extended Gaussian-type basis sets
for lithium, beryllium, and boron. J. Chem. Phys., 62, 2921–2923.
Pople 8
(219)
(220)
(221)
(222)
(223)
(224)
(225)
1976
(226)
(227)
(228)
(229)
(230)
(231)
(232)
(233)
(234)
(235)
(236)
(237)
(238)
(239)
(240)
(241)
(242)
(243)
(244)
(245)
1977
(With J. D. Dill, L. C. Allen and W. C. Topp) Systematic study of nine hydrogen-bonded dimers
involving NH3, OH2, and HF. J. Am. Chem. Soc., 97, 7220–7226.
(With J. D. Dill and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure of organic
compounds. XXIV. Geometries and energies of small boron-compounds comparisons with
carbocations. J. Am. Chem. Soc., 97, 3402–3409.
(With W. J. Hehre) Molecular-orbital theory of electronic-structure of organic compounds. XXVI.
Geometries, energies, and polarities of C4 hydrocarbons. J. Am. Chem. Soc., 97, 6941–6955.
(With R. Seeger) Electron-density in Moller-Plesset theory. J. Chem. Phys., 62, 4566–4566.
(With J. D. Dill and P. v. R. Schleyer) Ab initio studies of aminophenyl cations. Tetrahedron Lett.,
16, 2857–2860.
Structural studies using molecular-orbital theory. Bull. Soc. Chim. Belg., 85, 347–361.
(With J. S. Binkley, R. A. Whiteside, P. C. Hariharan, R. Seeger, W. J. Hehre, and M. D. Newton)
Gaussian 76, Carnegie-Mellon University, Pittsburgh, PA.
Molecular-orbital studies of energies and structure of polyatomic cations. Int. J. Mass Spectrom. Ion
Process., 19, 89–106.
(With Y. Apeloig, P. v. R. Schleyer and J. S. Binkley) Stabilization of perpendicular olefins structures and rotational barriers of singlet and triplet 1,1-dilithioethylenes. J. Am. Chem. Soc., 98,
4332–4334.
(With Y. Apeloig, P. v. R. Schleyer, J. S. Binkley and W. L. Jorgensen) Cyclic structure of
monomeric dilithioacetylene. Tetrahedron Lett., 3923–3926.
(With J. S. Binkley and R. Seeger) Theoretical models incorporating electron correlation. Int. J.
Quantum Chem., 1–19.
(With J. B. Collins, J. D. Dill, E. D. Jemmis, Y. Apeloig, P. v. R. Schleyer and R. Seeger)
Stabilization of planar tetracoordinate carbon. J. Am. Chem. Soc., 98, 5419–5427.
(With J. B. Collins, P. v. R. Schleyer and J. S. Binkley) Self-consistent molecular-orbital methods.
XVII. Geometries and binding-energies of second-row molecules - comparison of three basis sets. J.
Chem. Phys., 64, 5142–5151.
(With J. B. Collins, P. v. R. Schleyer, J. S. Binkley and L. Radom) Molecular orbital theory of the
electronic-structure of molecules. 29. The interaction of molecular hydrogen with simple Lewis acids.
J. Am. Chem. Soc., 98, 3436–3441.
(With D. Cremer and J. S. Binkley) Molecular-orbital theory of electronic-structure of organiccompounds. XXV. Conformations of methyl-substituted and fluoro-substituted cyclopentanes and
cyclohexanes. J. Am. Chem. Soc., 98, 6836–6839.
(With L. A. Curtiss) Ab initio calculation of force-field of hydrogen-fluoride dimer. J. Mol.
Spectrosc., 61, 1–10.
(With J. D. Dill and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure of molecules.
27. Energies and conformations of XCH2Y systems involving lithium, beryllium, boron. J. Am. Chem.
Soc., 98, 1663–1668.
(With J. D. Dill, P. v. R. Schleyer, J. S. Binkley, R. Seeger and E. Haselbach) Molecular-orbital
theory of electronic-structure of molecules. 30. Structure and energy of phenyl cation. J. Am. Chem.
Soc., 98, 5428–5431.
(With W. J. Hehre and A. J. P. Devaquet) Torsional potentials of methyl rotors attached to polar
linkages. J. Am. Chem. Soc., 98, 664–668.
(With W. J. Hehre, W. A. Lathan, L. Radom, E. Wasserman and Z. R. Wasserman) Molecular-orbital
theory of electronic-structure of organic-compounds. 28. Geometries and energies of singlet and
triplet-states of C3H2 hydrocarbons. J. Am. Chem. Soc., 98, 4378–4383.
(With L. Radom, P. C. Hariharan and P. v. R. Schleyer) Molecular-orbital theory of electronicstructure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cations. J. Am.
Chem. Soc., 98, 10–14.
(With R. Seeger) Self-consistent molecular-orbital methods. XVI. Numerically stable direct energy
minimization procedures for solution of Hartree-Fock equations. J. Chem. Phys., 65, 265–271.
(With Y. Apeloig and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure of molecules.
36. Theoretical-study of several alpha-substituted vinyl cations. J. Org. Chem., 42, 3004–3011.
(With Y. Apeloig and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure of molecules.
35. Beta-substituent effects on stabilities of ethyl and vinyl cations - comparison with isoelectronic
methyl boranes - relative importance of hyperconjugative and inductive effect. J. Am. Chem. Soc., 99,
5901–5909.
(With Y. Apeloig and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure of molecules.
33. Effect of alpha-electropositive substituents on stabilities of carbenium ions. J. Am. Chem. Soc.,
99, 1291–1296.
(With J. S. Binkley) Self-consistent molecular-orbital methods. XIX. Split-valence Gaussian-type
basis sets for beryllium. J. Chem. Phys., 66, 879–880.
(With J. S. Binkley) Relative stability of 1,2-difluoroethylenes. Chem. Phys. Lett., 45, 197–200.
Pople 9
(246)
(247)
(248)
(249)
(250)
(251)
(252)
(253)
(254)
(255)
(256)
(257)
(258)
(259)
(260)
(261)
(262)
(263)
(264)
(265)
(266)
(267)
(268)
(269)
(270)
(271)
(272)
(273)
(274)
(275)
1979
(With J. S. Binkley, R. Seeger, J. D. Dill and P. v. R. Schleyer) Carbon-beryllium binding in CH2Be.
Theor. Chim. Acta, 45, 69–72.
(With J. D. Dill and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure of molecules
.31. Substituent stabilization of phenyl cation. J. Am. Chem. Soc., 99, 1–8.
(With J. D. Dill, P. v. R. Schleyer and J. S. Binkley) Molecular-orbital theory of electronic-structure
of molecules. 34. Structures and energies of small compounds containing lithium or beryllium - ionic,
multicenter, and coordinate bonding. J. Am. Chem. Soc., 99, 6159–6173.
(With E. D. Jemmis, D. Poppinger and P. v. R. Schleyer) Curious structure of lithiocarbon C3Li4. J.
Am. Chem. Soc., 99, 5796–5798.
(With D. Poppinger and L. Radom) A theoretical-study of CHNO isomers. J. Am. Chem. Soc., 99,
7806–7816.
(With L. Radom and J. S. Binkley) Molecular-structure of ammonia oxide (NH3O) - ab initio study.
Aust. J. Chem., 30, 699–703.
(With P. v. R. Schleyer, J. D. Dill and W. J. Hehre) Geometrical preferences of crotyl anion, radical
and cation. Tetrahedron, 33, 2497–2501.
(With R. Seeger) Self-consistent molecular-orbital methods. XVIII. Constraints and stability in
Hartree-Fock theory. J. Chem. Phys., 66, 3045–3050.
(With R. Seeger and R. Krishnan) Variational configuration interaction methods and comparison with
perturbation-theory. Int. J. Quantum Chem., S11, 149–163.
(With R. Seeger, R. Krishnan and P. v. R. Schleyer) Molecular-orbital theory of electronic-structure
of molecules. 37. Transition-states for internal-rotation in allene. J. Am. Chem. Soc., 99, 7103–7105.
(With S. Vishveshwara) Molecular-orbital theory of electronic-structures of organic-compounds. 32.
Conformations of glycine and related systems. J. Am. Chem. Soc., 99, 2422–2426.
A priori geometry predictions. In Electronic Structure Theory; H. F. Schaefer, Ed.; Plenum Press:
New York, 1–27.
(With T. Clark, E. D. Jemmis, P. v. R. Schleyer and J. S. Binkley) Ab initio structures of allyllithium. J. Organomet. Chem., 150, 1–6.
(With T. Clark and P. v. R. Schleyer) Proposal for mechanism of inversion of alkyl-lithiums. J. Chem.
Soc.-Chem. Commun., 137–138.
(With W. J. Hehre) Computation of electron repulsion integrals involving contracted Gaussian basis
functions. J. Comput. Phys., 27, 161–168.
(With G. A. Jeffrey, J. S. Binkley and S. Vishveshwara) Application of ab initio molecular-orbital
calculations to structural moieties of carbohydrates. 3. J. Am. Chem. Soc., 100, 373–379.
(With E. D. Jemmis and P. v. R. Schleyer) Structure and bonding of CH2Li2 dimers. J. Organomet.
Chem., 154, 327-335.
(With R. Krishnan) Approximate fourth-order perturbation-theory of electron correlation energy. Int.
J. Quantum Chem., 14, 91-100.
(With R. Krishnan, H. B. Schlegel and J. S. Binkley) Electron correlation theories and their
application to study of simple reaction potential surfaces. Int. J. Quantum Chem., 14, 545-560.
(With K. Kroghjespersen, D. Cremer and P. v. R. Schleyer) Non-planarstructures of cyclobutadiene
dications. J. Am. Chem. Soc., 100, 4301–4302.
(With P. v. R. Schleyer and E. D. Jemmis) 'Methoxy cation' and protonated formaldehyde: high
barriers to isomerization. J. Chem. Soc.-Chem. Commun., 190–191.
(With R. Seeger and R. Krishnan) Iterative variational method and its application to configuration
interaction. J. Chem. Phys., 68, 2519–2521.
(With U. Seeger, R. Seeger and P. v. R. Schleyer) Isomeric structures of protonated carbon-dioxide.
Chem. Phys. Lett., 55, 399–403.
(With S. Topiol) Effective core potential calculations for some hydrocarbons. Int. J. Quantum Chem.,
323–328.
(With Y. C. Tse, M. D. Newton and S. Vishveshwara) Ab-initio studies of relative energetics of
glycine and its zwitterion. J. Am. Chem. Soc., 100, 4329–4331.
(With H. U. Wagner, G. Szeimies, J. Chandrasekhar, P. v. R. Schleyer and J. S. Binkley) Molecularorbital theory of electronic-structure of molecules. 38. Flexible olefins preferring non-planar puckered
structures. J. Am. Chem. Soc., 100, 1210–1213.
(With M. Yanez and R. F. Stewart) Projection of molecular charge-density into spherical atoms. I.
Density basis functions for first-row atoms. Acta Crystallogr. Sect. A, 34, 641–648.
(With D. J. Defrees, B. A. Levi, S. K. Pollack, W. J. Hehre and J. S. Binkley) Effect of electron
correlation on theoretical equilibrium geometries. J. Am. Chem. Soc., 101, 4085–4089.
(With K. Kroghjespersen, D. Cremer, D. Poppinger, P. v. R. Schleyer and J. Chandrasekhar)
Molecular-orbital theory of the electronic-structure of molecules. 39. Highly unusual structures of
electron-deficient carbon-compounds - reversal of Vant-Hoff stereochemistry in BBC-ring systems. J.
Am. Chem. Soc., 101, 4843–4851.
(With R. Krishnan, H. B. Schlegel and J. S. Binkley) Derivative studies in hartree-fock and mollerplesset theories. Int. J. Quantum Chem., 13, 225–241.
Pople 10
(276)
(277)
1980
(278)
(279)
(280)
(281)
(282)
(283)
(284)
(285)
(286)
(287)
(288)
(289)
(290)
(291)
(292)
(293)
(294)
(295)
(296)
(297)
(298)
(299)
(300)
(301)
(302)
(303)
1981
Classification of molecular symmetry by framework groups. J. Am. Chem. Soc., 102, 4615–4622.
(With Y. Apeloig, J. B. Collins, D. Cremer, T. Bally, E. Haselbach, J. Chandrasekhar and P. v. R.
Schleyer) Theoretical-study of the isomeric cyclopropylidenemethyl and 1-cyclobutenyl cations,
unusually stable vinyl cations. J. Org. Chem., 45, 3496–3501.
(With J. S. Binkley and W. J. Hehre) Self-consistent molecular-orbital methods. XXI. Small splitvalence basis-sets for first-row elements. J. Am. Chem. Soc., 102, 939–947.
(With M. J. Frisch and R. Krishnan) A systematic study of the effect of triple substitutions on the
electron correlation-energy of small molecules. Chem. Phys. Lett., 75, 66–68.
(With L. B. Harding, H. B. Schlegel and R. Krishnan) Moller-Plesset study of the H4CO potentialenergy surface. J. Phys. Chem., 84, 3394–3401.
(With G. A. Jeffrey, J. R. Ruble, R. K. McMullan, D. J. Defrees and J. S. Binkley) Neutrondiffraction at 23 K and ab initio molecular-orbital studies of the molecular-structure of acetamide.
Acta Crystallogr. Sect. B-Struct. Commun., 36, 2292–2299.
(With R. Krishnan, J. S. Binkley and R. Seeger) Self-consistent molecular-orbital methods. XX. Basis
set for correlated wave-functions. J. Chem. Phys., 72, 650–654.
(With R. Krishnan and M. J. Frisch) Contribution of triple substitutions to the electron correlationenergy in fourth order perturbation-theory. J. Chem. Phys., 72, 4244–4245.
(With R. Krishnan and H. B. Schlegel) Derivative studies in configuration-interaction theory. J.
Chem. Phys., 72, 4654–4655.
(With Y. A. Sataty and E. A. Halevi) The number of independent internal coordinates in symmetrical
molecules. Isr. J. Chem., 19, 290–291.
(With U. Seeger, R. Seeger and P. v. R. Schleyer) The structure of carbon trioxide. J. Comput. Chem.,
1, 199–203.
(With R. A. Whiteside, R. Krishnan, M. B. Kroghjespersen, P. v. R. Schleyer and G. Wenke) Small
elemental clusters. I. The structures of Be2, Be3, Be4, and Be5. J. Comput. Chem., 1, 307–322.
(With J. S. Binkley, R. A. Whiteside, R. Krishnan, R. Seeger, D. J. Defrees, H. B. Schlegel, S. Topiol
and L. R. Kahn) Gaussian 80 (Carnegie-Mellon Quantum Chemistry Publishing Unit, Pittsburgh, PA,
1980).
(With D. J. Defrees, R. Krishnan and H. B. Schlegel) A theoretical-study of the fluorohydroxy
boranes BFn(OH)3-n. Inorg. Chim. Acta 47, 19–23.
New fields in molecular spectroscopy, In Horizons of Quantum Chemistry, Eds. K. Kukui and B.
Pullman, Proceedings, Third International Congress of Quantum Chemistry, (Reidel Dordrecht).
Theoretical studies of the structure of molecular ions, In Proceedings, NATO ASI on Molecular Ions:
Geometries and Electronic Structure (1980 Kos, Greece), Eds. J. Berkowitz and K. Groeneveld
(Plenum, 1983).
(With R. A. Whiteside, J. S. Binkley, R. Krishnan, D. J. DeFrees, H. B. Schlegel) Carnegie-Mellon
Quantum Chemistry Archive, Carnegie Mellon University.
(With M. J. Frisch, J. E. Del Bene and K. Raghavachari) Basis set dependence of correlation
corrections to protonation energies. Chem. Phys. Lett., 83, 240–242.
(With M. J. Frisch and R. Krishnan) The lowest singlet potential surface of CH2O. J. Phys. Chem., 85,
1467–1468.
(With M. J. Frisch, R. Krishnan and P. v. R. Schleyer) The stability of fluorovinylidene and
difluorovinylidene. Chem. Phys. Lett., 81, 421–423.
(With M. S. Gordon) Structure and stability of a silicon-carbon triple bond. J. Am. Chem. Soc., 103,
2945–2947.
(With G. A. Jeffrey, J. R. Ruble, R. K. McMullan and D. J. Defrees) Neutron-diffraction at 20 K and
ab initio molecular-orbital studies of the structure of monofluoroacetamide. Acta Crystallogr. Sect. BStruct. Commun., 37, 1885–1890.
(With G. A. Jeffrey, J. R. Ruble, R. K. McMullan and D. J. Defrees) Neutron-diffraction at 16 K and
ab initio molecular-orbital studies of the structure of formamide oxime. Acta Crystallogr. Sect. BStruct. Commun., 37, 1381–1387.
(With A. J. Kos, E. D. Jemmis, P. v. R. Schleyer, R. Gleiter and U. Fischbach) 1,2-dilithioethane - a
molecular-orbital study. J. Am. Chem. Soc., 103, 4996–5002.
(With R. Krishnan, M. J. Frisch and P. v. R. Schleyer) The vinylidene-acetylene isomerization barrier.
Chem. Phys. Lett., 79, 408–411.
(With R. Krishnan, M. J. Frisch, R. A. Whiteside and P. v. R. Schleyer) The structure of CCH+. J.
Chem. Phys., 74, 4213–4214.
(With K. Kroghjespersen, D. Cremer, J. D. Dill and P. v. R. Schleyer) Aromaticity in small rings
containing boron and carbon [(CH)2(BH)n, n=1,2)]. Comparisons with isoelectronic carbocations: the
decisive roles of orbital mixing and nonbonded 1,3-interactions in the structures of four-membered
rings. J. Am. Chem. Soc., 103, 2589–2594.
(With K. Raghavachari) Calculation of one-electron properties using limited configuration-interaction
techniques. Int. J. Quantum Chem., 20, 1067–1071.
Pople 11
(304)
(305)
(306)
(307)
(308)
(309)
(310)
1982
(311)
(312)
(313)
(314)
(315)
(316)
(317)
(318)
(319)
(320)
(321)
(322)
(323)
(324)
(325)
(326)
(327)
(328)
(329)
(330)
1983
(With K. Raghavachari, R. A. Whiteside and P. v. R. Schleyer) Molecular-orbital theory of the
electronic-structure of organic-molecules. 40. Structures and energies of C1-C3 carbocations,
including effects of electron correlation. J. Am. Chem. Soc., 103, 5649–5657.
(With H. B. Schlegel, R. Krishnan, D. J. Defrees, J. S. Binkley, M. J. Frisch, R. A. Whiteside, R. F.
Hout and W. J. Hehre) Molecular-orbital studies of vibrational frequencies. Int. J. Quantum Chem.,
269–278.
(With R. A. Whiteside, R. Krishnan, D. J. Defrees and P. v. R. Schleyer) Structures of C4. Chem.
Phys. Lett., 78, 538–540.
(With R. A. Whiteside, R. Krishnan, M. J. Frisch and P. v. R. Schleyer) Cyclic C3 structures. Chem.
Phys. Lett., 80, 547–551.
(With L. B. Harding, H. B. Schlegel and R. Krishnan) Theoretical studies on the unimolecular
decomposition of methanol. In Potential Energy Surfaces and Dynamics Calculations; D. G. Truhlar,
Ed.; pp 169-183.
The Lennard-Jones lecture - intermolecular binding. Faraday Discuss., 73, 7–17.
Molecular-orbital theories and the structural-properties of molecules. Ber. Bunsen-Ges. Phys. Chem.
Chem. Phys., 86, 806–811.
(With Y. Apeloig and P. v. R. Schleyer) Simple carbenium ions with electropositive alphasubstituents. Chem. Phys. Lett., 85, 489–492.
(With J. Chandrasekhar, R. Seeger, U. Seeger and P. v. R. Schleyer) Remarkable stabilities,
geometries, and electronic states of lithium-substituted carbenium ions, CLi3-nNH+ (n=0-3), and the
corresponding radicals. J. Am. Chem. Soc., 104, 3651–3655.
(With D. J. Defrees, K. Raghavachari and H. B. Schlegel) Effect of electron correlation on theoretical
equilibrium geometries. 2. Comparison of third-order perturbation and configuration-interaction
results with experiment. J. Am. Chem. Soc., 104, 5576–5580.
(With J. E. Del Bene, M. J. Frisch and K. Raghavachari) Molecular-orbital study of some protonated
bases. J. Phys. Chem., 86, 1529–1535.
(With M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon and D. J. Defrees) Selfconsistent molecular-orbital methods. XXIII. A polarization-type basis set for second-row elements.
J. Chem. Phys., 77, 3654–3665.
(With M. J. Frisch and J. E. Del Bene) Hydrogen-bonds between hydrogen halides and unsaturatedhydrocarbons. Chem. Phys. Lett., 91, 185–189.
(With M. J. Frisch, K. Raghavachari and P. v. R. Schleyer) The structure and stability of the acetylene
dication. J. Comput. Chem., 3, 468–470.
(With M. S. Gordon, J. S. Binkley, W. J. Pietro and W. J. Hehre) Self-consistent molecular-orbital
methods. XXII. Small split-valence basis-sets for second-row elements. J. Am. Chem. Soc., 104,
2797–2803.
(With G. A. Jeffrey and J. R. Ruble) Neutron-diffraction at 9 K and ab initio molecular-orbital studies
of the molecular-structure of glyoxime. Acta Crystallogr. Sect. B-Struct. Commun., 38, 1975–1980.
(With G. A. Jeffrey, J. R. Ruble, R. K. McMullan and D. J. Defrees) Neutron-diffraction at 15 k and
ab initio molecular-orbital studies of the structure of n,n'-diformohydrazide. Acta Crystallogr. Sect. BStruct. Commun., 38, 1508–1513.
(With E. D. Jemmis, J. Chandrasekhar, E. U. Wurthwein, P. v. R. Schleyer, J. W. Chinn, F. J. Landro,
R. J. Lagow and B. Luke) Lithiated carbocations - the generation, structure, and stability of CLi5+. J.
Am. Chem. Soc., 104, 4275–4276.
(With W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. Defrees and J. S. Binkley) Self-consistent
molecular-orbital methods. XXIV. Supplemented small split-valence basis-sets for second-row
elements. J. Am. Chem. Soc., 104, 5039–5048.
(With K. Raghavachari, M. J. Frisch and P. v. R. Schleyer) The ground-state singlet potential surface
for C2H4. Chem. Phys. Lett., 85, 145–149.
(With P. v. R. Schleyer) The non-planar structure of the triplet methyl cation. Chem. Phys. Lett., 91,
9–11.
(With P. v. R. Schleyer, A. J. Kos and A. T. Balaban) Carbenium-carbonium structures, H2C+-CH4+,
for the ethane dication. J. Am. Chem. Soc., 104, 3771–3773.
(With P. v. R. Schleyer and E. U. Wurthwein) Effectively hypervalent first-row molecules. I. Octet
rule violations by OLi3 and OLi4. J. Am. Chem. Soc., 104, 5839–5841.
(With B. Tidor and P. v. R. Schleyer) The structure and stability of dications derived from methane.
Chem. Phys. Lett., 88, 533–537.
(With G. A. Jeffrey, J. R. Ruble, R. K. McMullan, D. J. DeFrees and J. S. Binkley) Precision
molecular geometry determination: Low-temperature neutron diffraction versus ab-initio molecular
orbital calculations. Port. Phys., 13, 23-38.
Potential surfaces for simple rearrangements. Pure Appl. Chem., 55, 343–346.
(With J. E. Del Bene, M. J. Frisch, K. Raghavachari and P. v. R. Schleyer) A molecular-orbital study
of some lithium ion complexes. J. Phys. Chem., 87, 73–78.
Pople 12
(331)
(332)
(333)
(334)
(335)
(336)
(337)
(338)
(339)
(340)
(341)
(342)
(343)
(344)
(345)
(346)
(347)
(348)
1984
(349)
(350)
(351)
(352)
(353)
(354)
(355)
(356)
(357)
1985
(With J. E. Del Bene, H. D. Mettee, M. J. Frisch and B. T. Luke) Ab initio computation of the
enthalpies of some gas-phase hydration reactions. J. Phys. Chem., 87, 3279–3282.
(With L. Farnell and L. Radom) Structural predictions for open-shell systems - a comparativeassessment of ab initio procedures. J. Phys. Chem., 87, 79–82.
(With M. J. Frisch and J. E. Del Bene) Hydrogen-bonds between first-row hydrides and acetylene. J.
Chem. Phys., 78, 4063–4065.
(With M. J. Frisch, B. T. Luke and J. S. Binkley) A Moller-Plesset study of the energies of AHn
molecules (A = Li to F). Int. J. Quantum Chem., 307–320.
(With M. J. Frisch, K. Raghavachari, W. J. Bouma and L. Radom) Unusual low-energy isomers for
simple radical cations. Chem. Phys., 75, 323–329.
(With K. S. Kim, H. F. Schaefer, L. Radom and J. S. Binkley) Vibrational frequencies of the HCCN
molecule - a near degeneracy between bent cyanocarbene and linear allene-related geometries. J. Am.
Chem. Soc., 105, 4148–4154.
(With K. Lammertsma, M. Barzaghi, G. A. Olah, A. J. Kos and P. v. R. Schleyer) Carbodications. 6.
The ethylene dication: a theoretical-study of the C2H42+ potential-energy surface. J. Am. Chem. Soc.,
105, 5252–5257.
(With K. Lammertsma, M. Barzaghi, G. A. Olah, P. v. R. Schleyer and M. Simonetta)
Carbodications. 7. Structure and stability of diprotonated methane, CH62+. J. Am. Chem. Soc., 105,
5258–5263.
(With B. T. Luke and P. v. R. Schleyer) A theoretical comparison of the lowest-lying singlet and
triplet-states of H2CBe and of HCBeH. Chem. Phys. Lett., 97, 265–269.
(With B. T. Luke, P. v. R. Schleyer and T. Clark) Theoretical-study of the carbenoid CH2FLi structures and energies of the stable configurations and transition-states. Chem. Phys. Lett., 102, 148–
154.
(With K. Raghavachari, M. J. Frisch, J. S. Binkley and P. v. R. Schleyer) Comprehensive theoreticalstudy of isomers and rearrangement barriers of even-electron polyatomic-molecules HmABHn (A, B =
C, N, O, and F). J. Am. Chem. Soc., 105, 6389–6398.
(With P. v. R. Schleyer, B. Tidor, E. D. Jemmis, J. Chandrasekhar, E. U. Wurthwein, A. J. Kos and B.
T. Luke) Lithium-stabilized methanonium ions, CLi5-nHn+ - a theoretical-study. J. Am. Chem. Soc.,
105, 484–488.
(With P. v. R. Schleyer, E. U. Wurthwein, E. Kaufmann and T. Clark) Effectively hypervalent
molecules. 2. CLi5, CLi6, and the related effectively hypervalent first-row molecules, CLi5-nHn and
CLi6-nHn. J. Am. Chem. Soc., 105, 5930–5932.
(With P. v. R. Schleyer, Y. Apeloig, D. Arad and B. T. Luke) The structure and energy of SiH5+ comparisons with CH5+ and BH5. Chem. Phys. Lett., 95, 477–482.
(With E. U. Wurthwein, K. D. Sen and P. v. R. Schleyer) Lithiated ammonia, amide anions, and
ammonium-ions - an ab initio study of structures, bonding, and energetic relationships. Inorg. Chem.,
22, 496–503.
(With J. S. Binkley, M. J. Frisch, K. Raghavachari, D. J. DeFrees, H. B. Schlegell, R. A. Whiteside,
E. Fluder and R. Seeger) GAUSSIAN 82. Carnegie-Mellon University.
Computational quantum chemistry – introductory notes, Proceedings of the Fourth International
Congress of Quantum Chemistry, Ed. P. Lowdin, Kluwer Academic.
(With L. A. Curtiss and D. L. Drapcho) An ab initio molecular-orbital study of the potential-energy
surface of the N2H → N2 + H system. Chem. Phys. Lett., 103, 437–442.
(With M. J. Frisch and J. S. Binkley) Self-consistent molecular-orbital methods. 25. Supplementary
functions for Gaussian-basis sets. J. Chem. Phys., 80, 3265–3269.
(With H. B. Schlegel and J. S. Binkley) First and second derivatives of two-electron integrals over
Cartesian Gaussians using Rys polynomials. J. Chem. Phys., 80, 1976–1981.
(With E. U. Wurthwein and P. v. R. Schleyer) Effectively hypervalent molecules. 3. Hypermetalation
involving sodium: ONa3, ONa4, HONa2, and HONa3. J. Am. Chem. Soc., 106, 6973–6978.
(With L. A. Curtiss) Theoretical-studies of the interaction of H2O with small clusters of beryllium
atoms. Int. J. Quantum Chem., 613–628.
(With L. A. Curtiss) Theoretical investigation of Li and Be atom complexes with H2O. J. Chem.
Phys., 82, 4230–4235.
(With J. E. Del Bene and M. J. Frisch) Molecular-orbital study of the complexes (AHn)2H+ formed
from ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride. J.
Phys. Chem., 89, 3669–3674.
(With M. J. Frisch and J. E. Del Bene) Molecular-orbital study of the dimers (AHn)2 formed from
ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride. J. Phys.
Chem., 89, 3664–3669.
(With B. T. Luke, M. J. Frisch and J. S. Binkley) Theoretical thermochemistry. 1. Heats of formation
of neutral AHn molecules (A = Li to Cl). J. Phys. Chem., 89, 2198–2203.
(With B. T. Luke and P. v. R. Schleyer) A theoretical comparison of the lowest-lying singlet and
triplet-states of HCB and HBC. Chem. Phys. Lett., 122, 19–22.
Pople 13
(358)
(359)
(360)
(361)
1986
(362)
(363)
(364)
(365)
(366)
(367)
(368)
(369)
(370)
(371)
(372)
(373)
(374)
(375)
1987
(376)
(377)
(378)
(379)
(380)
(381)
(382)
(383)
(384)
(385)
(386)
1988
(With M. N. Paddon-Row) Theoretical-study of the ethenyl radical in the electronic ground and
excited-states. J. Phys. Chem., 89, 2768–2771.
(With M. N. Paddon-Row, D. J. Fox, K. N. Houk and D. W. Pratt) Dynamic Jahn-Teller effects in
methane radical cation. Location of the transition structures for hydrogen scrambling and inversion. J.
Am. Chem. Soc., 107, 7696–7700.
A theoretical search for the methylenefluoronium ylide. Chem. Phys. Lett., 132, 144–146.
(With J. Berkowitz, L. A. Curtiss, S. T. Gibson, J. P. Greene and G. L. Hillhouse) Photoionization
mass spectrometric study and ab initio calculations of ionization and bonding in P–H compounds;
heats of formation, bond-energies, and the 3B1–1A1 separation in PH2. J. Chem. Phys., 84, 375–384.
(With M. S. Gordon and T. N. Truong) Thermal-decomposition pathways of ethane. Chem. Phys.
Lett., 130, 245–248.
(With K. Lammertsma and P. v. R. Schleyer) Structures and energies of C4H22+. Theochem-J. Mol.
Struct., 31, 183–184.
(With K. Lammertsma and P. v. R. Schleyer) Carbodications. Part 8. Structures and energies of
C4H22+. J. Am. Chem. Soc., 108, 7–10.
(With B. T. Luke, M. B. Kroghjespersen, Y. Apeloig, J. Chandrasekhar and P. v. R. Schleyer) A
theoretical survey of singly bonded silicon-compounds - comparison of the structures and bondenergies of silyl and methyl-derivatives. J. Am. Chem. Soc., 108, 260–269.
(With B. T. Luke, M. B. Kroghjespersen, Y. Apeloig, M. Karni, J. Chandrasekhar and P. v. R.
Schleyer) A theoretical survey of unsaturated or multiply bonded and divalent silicon-compounds comparison with carbon analogs. J. Am. Chem. Soc., 108, 270–284.
(With G. A. Olah, G. K. S. Prakash, M. Barzaghi, K. Lammertsma and P. v. R. Schleyer) Considered
as onium ions. 31. Protonated hydronium dication, H4O2+. Hydrogen-deuterium exchange of
D2H17O+ in HF:SbF5 and DH217O+ in DF:SbF5 and theoretical calculations. J. Am. Chem. Soc.,
108, 1032–1035.
(With K. Raghavachari and R. A. Whiteside) Structures of small carbon clusters - cyclic ground-state
of C6. J. Chem. Phys., 85, 6623–6628.
(With P. v. R. Schleyer) Singlet-triplet separation in borylene - comparison with the methylidyne
cation, methylene and the amino cation. Chem. Phys. Lett., 129, 279–281.
(With P. v. R. Schleyer) The reaction of lithium with hydrogen. A model ab initio study. Chem. Phys.
Lett., 129, 475–481.
(With P. v. R. Schleyer, E. Kaufmann, A. J. Kos and T. Clark) The 1,2-dilithioethylene isomers and
their mechanisms of interconversion: an ab initio study. Angew. Chem.-Int. Edit. Engl., 25, 169–170.
(With J. A. Pople) MBPT evaluation of energy derivatives using fock-operator methods. NATO ASI
Series, Series C: Mathematical and Physical Sciences, 166, 109-114.
(With W. J. Hehre, L. Radom and P. v. R. Schleyer) Ab-initio molecular orbital theory. Wiley: New
York.
The structure of the vinyl cation. Chem. Phys. Lett., 137, 10–12.
(With L. A. Curtiss) Comparison of correlation-effects on the inversion barriers in CF3 and NF3+ from
perturbation-theory and configuration-interaction. Chem. Phys. Lett., 141, 175–178.
(With L. A. Curtiss) Theoretical thermochemistry. 3. A modified procedure for ionization energies of
AHn species. J. Phys. Chem., 91, 3637–3639.
(With L. A. Curtiss) Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn
species (A = C to F and Si to Cl) - heats of formation of their cations. J. Phys. Chem., 91, 155–162.
(With D. J. Defrees, K. Raghavachari, H. B. Schlegel and P. v. R. Schleyer) Binary association
complexes of LiH, BeH2, and BH3. Relative isomer stabilities and barrier heights for their
interconversion: energy barriers in the dimerization reactions. J. Phys. Chem., 91, 1857–1864.
(With M. Head-Gordon and K. Raghavachari) Quadratic configuration-interaction: a general
technique for determining electron correlation energies. J. Chem. Phys., 87, 5968–5975.
(With G. A. Jeffrey, J. R. Ruble and R. K. McMullan) The crystal-structure of deuterated benzene.
Proc. Roy. Soc. A, 414, 47–57.
(With S. D. Kahn and W. J. Hehre) Hartree-Fock descriptions of 1,3-dipoles. Zwitterions, 1,3diradicals, or hypervalent species? J. Am. Chem. Soc., 109, 1871–1873.
(With R. H. Nobes, L. Radom, N. C. Handy and P. J. Knowles) Slow convergence of the MollerPlesset perturbation-series - the dissociation-energy of hydrogen-cyanide and the electron-affinity of
the cyano radical. Chem. Phys. Lett., 138, 481–485.
(With P. v. R. Schleyer and B. T. Luke) On the existence of methylborylene. An ab initio
investigation of the CBH3 potential-energy surface. Organometallics, 6, 1997–2000.
(With L. A. Curtiss) Theoretical-study of B2H5+, B2H6+, and B2H6. J. Chem. Phys., 89, 4875–4879.
(With L. A. Curtiss) A theoretical-study of the energies of BHn compounds. J. Chem. Phys., 89, 614–
615.
(With L. A. Curtiss) Theoretical-study of structures and energies of acetylene, ethylene, and vinyl
radical and cation. J. Chem. Phys., 88, 7405–7409.
Pople 14
(387)
(388)
(389)
(390)
(391)
(392)
(393)
(394)
(395)
(396)
(397)
1989
(398)
(399)
(400)
(401)
(402)
(403)
(404)
(405)
(406)
(407)
(408)
(409)
(410)
(411)
(412)
(413)
(414)
(415)
(416)
(417)
(418)
1990
(With L. A. Curtiss) Theoretical thermochemistry. 4. Ionization energies and proton affinities of AHn
species (A = Li to B and Na to Al): geometries and enthalpies of formation of their cations. J. Phys.
Chem., 92, 894–899.
(With L. A. Curtiss) Theoretical enthalpies of formation of silicon hydride molecules and ions (SiHn
and SiHn+ (n = 1-4)). Chem. Phys. Lett., 144, 38–42.
(With P. M. W. Gill, L. Radom and R. H. Nobes) Why does unrestricted Moller-Plesset perturbationtheory converge so slowly for spin-contaminated wave-functions? J. Chem. Phys., 89, 7307–7314.
(With M. Head-Gordon) A method for two-electron gaussian integral and integral derivative
evaluation using recurrence relations. J. Chem. Phys., 89, 5777–5786.
(With M. Head-Gordon) Optimization of wave-function and geometry in the finite basis Hartree-Fock
method. J. Phys. Chem., 92, 3063–3069.
(With M. Head-Gordon and M. J. Frisch) MP2 energy evaluation by direct methods. Chem. Phys.
Lett., 153, 503–506.
(With M. Head-Gordon and K. Raghavachari) Corrections to correlation energies beyond fourth order
Moller-Plesset (MP4) perturbation-theory: contributions of single, double, and triple substitutions. Int.
J. Quantum Chem., 377–382.
(With P. v. R. Schleyer, J. Kaneti and G. W. Spitznagel) Accurate theoretical estimates of the electron
affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn– anions. Chem. Phys.
Lett., 145, 359–364.
(With L. A. Curtiss) Theoretical study of B2H3+, B2H2+, and B2H+). J. Chem. Phys., 91, 4809–4812.
(With L. A. Curtiss) Further theoretical studies on B2H4 and B2H4+. J. Chem. Phys., 91, 5118–5119.
(With L. A. Curtiss) Theoretical-study of the ionization of diborane (B2H5). J. Chem. Phys., 91, 4189–
4192.
(With L. A. Curtiss) Theoretical-study of the C-H bond-dissociation energy of acetylene. J. Chem.
Phys., 91, 2420–2423.
(With L. A. Curtiss) Theoretical-study of B2H4+ and B2H4. J. Chem. Phys., 90, 4314–4319.
(With L. A. Curtiss) A theoretical-study of the dissociation-energy of BH using quadratic
configuration-interaction. J. Chem. Phys., 90, 2522–2523.
(With L. A. Curtiss) Basis set additivity in calculation of ionization-potentials of AHn compounds. J.
Chem. Phys., 90, 603–605.
(With L. A. Curtiss) A theoretical-study of the energy of hypofluorous acid, HOF. J. Chem. Phys., 90,
2833–2833.
(With P. M. W. Gill and M. Head-Gordon) An efficient algorithm for the generation of two-electron
repulsion integrals over Gaussian-basis functions. Int. J. Quantum Chem., 269–280.
(With N. C. Handy, M. Head-Gordon, K. Raghavachari and G. W. Trucks) Size-consistent Brueckner
theory limited to double substitutions. Chem. Phys. Lett., 164, 185–192.
(With M. Head-Gordon, D. J. Fox, K. Raghavachari and L. A. Curtiss) Gaussian-1 theory: a general
procedure for prediction of molecular-energies. J. Chem. Phys., 90, 5622–5629.
(With M. Head-Gordon and M. J. Frisch) Quadratically convergent simultaneous optimization of
wavefunction and geometry. Int. J. Quantum Chem., 291–303.
(With M. Head-Gordon and K. Raghavachari) Quadratic configuration-interaction: Reply to comment
by Paldus, Cizek, and Jeziorski. J. Chem. Phys., 90, 4635–4636.
(With N. L. Ma, B. J. Smith, M. A. Collins and L. Radom) Heat of formation for the
hydroxymethylene (HCOH+.) radical cation. The importance of reverse activation-energy. J. Phys.
Chem., 93, 7759–7760.
(With K. Raghavachari, G. W. Trucks and M. Head-Gordon) A fifth-order perturbation comparison of
electron correlation theories. Chem. Phys. Lett., 157, 479–483.
(With K. Raghavachari, G. W. Trucks and E. Replogle) Highly correlated systems. Structure,
binding-energy and harmonic vibrational frequencies of ozone. Chem. Phys. Lett., 158, 207–212.
(With B. Ruscic, J. Berkowitz and L. A. Curtiss) The ethyl radical: photoionization and theoreticalstudies. J. Chem. Phys., 91, 114–121.
(With T. L. Head-Gordon, M. P. Head-Gordon, M. J. Frisch, C. L. Brooks III, and J. A. Pople) A
Theoretical Study of Alanine Dipeptide and Analogues, Int’l J. Quantum Chem. 16, 311.
The origin of PPP theory. Int. J. Quantum Chem., 37, 349–371.
(With L. A. Curtiss, C. Jones, G. W. Trucks and K. Raghavachari) Gaussian-1 theory of molecularenergies for second-row compounds. J. Chem. Phys., 93, 2537–2545.
(With P. W. Deutsch and L. A. Curtiss) Boron dimer - dissociation-energy and ionization-potentials.
Chem. Phys. Lett., 174, 33–36.
(With M. Frisch, M. Head-Gordon and J. Pople) Direct analytic SCF second derivatives and electricfield properties. Chem. Phys., 141, 189–196.
(With M. J. Frisch and M. Head-Gordon) A direct MP2 gradient-method. Chem. Phys. Lett., 166,
275–280.
(With M. J. Frisch and M. Head-Gordon) Semi-direct algorithms for the MP2 energy and gradient.
Chem. Phys. Lett., 166, 281–289.
Pople 15
(419)
(420)
(421)
(422)
(423)
(424)
(425)
(426)
(427)
(428)
(429)
(430)
(431)
(432)
(433)
(434)
(435)
(436)
(437)
(438)
(439)
(440)
(441)
(442)
(443)
(444)
(445)
(446)
(447)
1992
(With P. M. W. Gill and M. Head-Gordon) Efficient computation of two-electron-repulsion integrals
and their nth-order derivatives using contracted gaussian-basis sets. J. Phys. Chem., 94, 5564–5572.
(With M. Head-Gordon) Internal-rotation in conjugated molecules: nitroethylene and nitrobenzene.
Chem. Phys. Lett., 173, 585–589.
(With K. Raghavachari and M. Head-Gordon) Coupled cluster approach or quadratic configurationinteraction - reply. J. Chem. Phys., 93, 1486–1487.
(With K. Raghavachari, E. S. Replogle and M. Head-Gordon) Fifth-order Moller-Plesset perturbationtheory - comparison of existing correlation methods and implementation of new methods correct to
fifth-order. J. Phys. Chem., 94, 5579–5586.
(With K. Raghavachari, E. S. Replogle, M. Head-Gordon and N. C. Handy) Size-consistent
Brueckner theory limited to double and triple substitutions. Chem. Phys. Lett., 167, 115–121.
(With B. J. Smith, D. J. Swanton, H. F. Schaefer and L. Radom) Transition structures for the
interchange of hydrogen-atoms within the water dimer. J. Chem. Phys., 92, 1240–1247.
(With M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, K. Raghavachari, H. B.
Schlegel, M. Robb, J. S. Binkley, C. Gonzalez, D. J. Defrees, D. J. Fox, R. A. Whiteside, R. Seeger,
C. F. Melius, J. Baker, L. R. Kahn, J. J. P. Stewart, E. M. Fluder and S. Topiol) Gaussian 90,
Gaussian, Inc., Pittsburgh, PA.
(With L. A. Curtiss) Theoretical-study of methyl hypofluorite (CH3OF) and related-compounds. J.
Chem. Phys., 95, 7962–7964.
(With L. A. Curtiss) A re-examination of the Be-OH2 complex. Chem. Phys. Lett., 185, 159–164.
(With L. A. Curtiss) The energy of N2H2 and related-compounds. J. Chem. Phys., 95, 4385–4388.
(With L. A. Curtiss and L. D. Kock) Energies of CH2OH, CH3O, and related-compounds. J. Chem.
Phys., 95, 4040–4043.
(With L. A. Curtiss, K. Raghavachari and P. W. Deutsch) Theoretical-study of Si2Hn (n=0-6) and
Si2Hn+ (n=0-7) - appearance potentials, ionization-potentials, and enthalpies of formation. J. Chem.
Phys., 95, 2433–2444.
(With L. A. Curtiss, K. Raghavachari and G. W. Trucks) Gaussian-2 theory for molecular-energies of
first-row and second-row compounds. J. Chem. Phys., 94, 7221–7230.
(With P. M. W. Gill) The PRISM algorithm for two-electron integrals. Int. J. Quantum Chem., 40,
753–772.
(With P. M. W. Gill and B. G. Johnson) Two electron repulsion integrals over Gaussian s-functions.
Int. J. Quantum Chem., 40, 745–752.
(With T. Head-Gordon, M. Head-Gordon, M. J. Frisch and C. L. Brooks) Theoretical-study of
blocked glycine and alanine peptide analogs. J. Am. Chem. Soc., 113, 5989–5997.
(With B. G. Johnson and P. M. W. Gill) Exact and approximate solutions to the one-center
McMurchie-Davidson tree-search problem. Int. J. Quantum Chem., 40, 809–827.
(With P. J. Knowles, J. S. Andrews, R. D. Amos and N. C. Handy) Restricted Moller-Plesset theory
for open-shell molecules. Chem. Phys. Lett., 186, 130–136.
(With R. Kobayashi, N. C. Handy, R. D. Amos, G. W. Trucks and M. J. Frisch) Gradient theory
applied to the Brueckner doubles method. J. Chem. Phys., 95, 6723–6733.
(With N. L. Ma, B. J. Smith and L. Radom) Rearrangement and dissociative reactions of the methanol
radical cation (CH3OH.+) - a comparison of theory and experiment. J. Am. Chem. Soc., 113, 7903–
7912.
(With C. J. Marsden, B. J. Smith, H. F. Schaefer and L. Radom) Characterization of the bifurcated
structure of the water dimer. J. Chem. Phys., 95, 1825–1828.
(With R. H. Nobes, D. Moncrieff, M. W. Wong, L. Radom and P. M. W. Gill) The structure and
stability of the O2(2+) dication - a dramatic failure of Moller-Plesset perturbation-theory. Chem. Phys.
Lett., 182, 216–224.
(With K. Raghavachari and M. Head-Gordon) Quadratic configuration interaction method: recent
applications and comparisons with other correlation techniques, Lect Notes Chem. 52, 215-232.
(With L. A. Curtiss, J. E. Carpenter and K. Raghavachari) Validity of additivity approximations used
in Gaussian-2 theory. J. Chem. Phys., 96, 9030–9034.
(With L. A. Curtiss, R. H. Nobes and L. Radom) Theoretical-study of the organosulfur systems CSHn
(n = 0-4) and CSHn+ (n = 0-5) - dissociation-energies, ionization energies, and enthalpies of
formation. J. Chem. Phys., 97, 6766–6773.
(With T. A. Dahlseid, M. M. Kappes and M. A. Ratner) Ground-state properties and optical-response
of LiXNa4-x, x=0-4 - an ab initio study. J. Chem. Phys., 96, 4924–4933.
(With J. B. Foresman, M. Head-Gordon and M. J. Frisch) Toward a systematic molecular-orbital
theory for excited-states. J. Phys. Chem., 96, 135–149.
(With P. M. W. Gill and B. G. Johnson) Modeling the potential of a charge-distribution. J. Chem.
Phys., 96, 7178–7179.
(With P. M. W. Gill and B. G. Johnson) Kohn-Sham density-functional theory within a finite basis
set. Chem. Phys. Lett., 199, 557–560.
Pople 16
(448)
(449)
(450)
(451)
(452)
(453)
1993
(454)
(455)
(456)
(457)
(458)
(459)
(460)
(461)
(462)
(463)
(464)
(465)
(466)
(467)
1994
(468)
(469)
(470)
(471)
(472)
(473)
(474)
(475)
1995
(With P. M. W. Gill, B. G. Johnson and M. J. Frisch) An investigation of the performance of a hybrid
of Hartree-Fock and density functional theory. Int. J. Quantum Chem., 319–331.
(With P. M. W. Gill, B. G. Johnson and M. J. Frisch) The performance of the Becke-Lee-Yang-Parr
(B-LYP) density functional theory with various basis-sets. Chem. Phys. Lett., 197, 499–505.
(With B. G. Johnson and P. M. W. Gill) Preliminary-results on the performance of a family of density
functional methods. J. Chem. Phys., 97, 7846–7848.
(With B. J. Smith, L. A. Curtiss and L. Radom) The heat of formation of formaldimine. Aust. J.
Chem., 45, 285–288.
(With M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B.
G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari,
J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker and J. J. P. Stewart)
Gaussian 92, Gaussian, Inc., Pittsburgh, PA.
(With L. A. Curtiss and K. Raghavachari) The accurate determination of enthalpies of formation.
Chem. Phys. Lett., 214, 183–185.
(With L. A. Curtiss and K. Raghavachari) Gaussian-2 theory using reduced Moller-Plesset orders. J.
Chem. Phys., 98, 1293–1298.
(With P. M. W. Gill) Exact exchange functional for the hydrogen-atom. Phys. Rev. A, 47, 2383–2385.
(With P. M. W. Gill and B. G. Johnson) A standard grid for density-functional calculations. Chem.
Phys. Lett., 209, 506–512.
(With M. Head-Gordon) Internal-rotation in conjugated molecules - substituted ethylenes and
benzenes - reply. J. Phys. Chem., 97, 10250–10250.
(With M. Head-Gordon) Internal-rotation in conjugated molecules - substituted ethylenes and
benzenes. J. Phys. Chem., 97, 1147–1151.
(With B. G. Johnson and P. M. W. Gill) The efficient transformation of (m0|n0) to (ab|cd) twoelectron repulsion integrals. Chem. Phys. Lett., 206, 229–238.
(With B. G. Johnson and P. M. W. Gill) The performance of a family of density functional methods.
J. Chem. Phys., 98, 5612–5626.
(With B. G. Johnson, P. M. W. Gill and D. J. Fox) Computing molecular electrostatic potentials with
the prism algorithm. Chem. Phys. Lett., 206, 239–246.
(With D. J. Lucas and L. A. Curtiss) Theoretical-study of the silicon oxygen hydrides SiOH(n) (n=0-4)
and SiOH(n)+ (n=0-5) - dissociation-energies, ionization energies, enthalpies of formation, and proton
affinities. J. Chem. Phys., 99, 6697-6703.
(With K. Raghavachari, D. L. Strout, G. K. Odom, G. E. Scuseria, B. G. Johnson and P. M. W. Gill)
Isomers of C20 - dramatic effect of gradient corrections in density-functional theory. Chem. Phys.
Lett., 214, 357–361.
(With A. P. Scott, M. W. Wong and L. Radom) Scaling factors for obtaining fundamental vibrational
frequencies and zero-point energies from HF/6-31G* and MP2/6-31G* harmonic frequencies. Isr. J.
Chem., 33, 345–350.
(With D. J. Tozer, N. C. Handy, R. D. Amos, R. H. Nobes, Y. M. Xie and H. F. Schaefer) Theory and
applications of spin-restricted open-shell Moller-Plesset theory. Mol. Phys., 79, 777–793.
(With M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B.
Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K.
Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker and J. J. P.
Stewart) Gaussian 92/DFT, Gaussian, Inc., Pittsburgh, PA.
(With T. A. Dahlseid, M. A. Ratner and M. M. Kappes) Impurity doping of a simple metal cluster - an
ab-initio study of Li9F. J. Phys. Chem., 98, 8851–8857.
(With P. M. W. Gill and B. G. Johnson) A simple yet powerful upper bound for Coulomb integrals.
Chem. Phys. Lett., 217, 65–68.
(With B. G. Johnson and P. M. W. Gill) A rotationally invariant procedure for density-functional
calculations. Chem. Phys. Lett., 220, 377–384.
(With B. G. Johnson, P. M. W. Gill and D. J. Fox) Computing molecular electrostatic potentials with
the PRISM algorithm - reply. Chem. Phys. Lett., 218, 595–596.
(With B. G. Johnson, C. A. Gonzales and P. M. W. Gill) A density-functional study of the simplest
hydrogen abstraction reaction - effect of self-interaction correction. Chem. Phys. Lett., 221, 100–108.
(With K. Raghavachari, B. L. Zhang, B. G. Johnson and P. M. W. Gill) Isomers of C24 - densityfunctional studies including gradient corrections. Chem. Phys. Lett., 220, 385–390.
(With L. A. Curtiss and D. J. Lucas) Energies of c2h5o and c2h5o+ isomers. J. Chem. Phys., 102,
3292–3300.
(With L. A. Curtiss and K. Raghavachari) Gaussian-2 theory - use of higher-level correlation
methods, quadratic configuration-interaction geometries, and second-order Moller-Plesset zero-point
energies. J. Chem. Phys., 103, 4192–4200.
(With P. M. W. Gill and N. C. Handy) Spin-unrestricted character of Kohn-Sham orbitals for openshell systems. Int. J. Quantum Chem., 56, 303–305.
Pople 17
(476)
(477)
(478)
1996
(479)
(480)
(481)
1997
(482)
(483)
(484)
(485)
1998
(486)
(487)
(488)
(489)
(490)
(491)
(492)
1999
(493)
(494)
(495)
(496)
(497)
(498)
(499)
(500)
(501)
2000
(With T. L. Windus) Pinnacle - an approach toward object-oriented quantum-chemistry. Int. J.
Quantum Chem., 485–495.
(With M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R.
Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V.
G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M.
Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R.
Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. HeadGordon and C. Gonzalez) Gaussian 94, Gaussian, Inc., Pittsburgh, PA.
(With R. D. Adamson and P. M. W. Gill) Density functional partitions. J. Phys. Chem., 100, 6348–
6353.
(With P. M. W. Gill and R. D. Adamson) Coulomb-attenuated exchange energy density functionals.
Mol. Phys., 88, 1005–1009.
(With N. C. Handy and I. Shavitt) Samuel Francis Boys. J. Phys. Chem., 100, 6007–6016.
Nuclear magnetic resonance and rotational isomerism in substituted ethanes (reprinted from
Molecular Physics, Vol 1, pg 3–8, 1958). Mol. Phys., 91, 385–390.
(With L. A. Curtiss, K. Raghavachari and P. C. Redfern) Investigation of the use of B3LYP zeropoint energies and geometries in the calculation of enthalpies of formation. Chem. Phys. Lett., 270,
419–426.
(With L. A. Curtiss, K. Raghavachari and P. C. Redfern) Assessment of Gaussian-2 and density
functional theories for the computation of enthalpies of formation. J. Chem. Phys., 106, 1063–1079.
(With R. D. Adamson and P. M. W. Gill) Empirical density functionals. Chem. Phys. Lett., 284, 6–11.
(With L. A. Curtiss, K. Raghavachari, P. C. Redfern and V. Rassolov) Gaussian-3 (G3) theory for
molecules containing first and second-row atoms. J. Chem. Phys., 109, 7764–7776.
(With L. A. Curtiss, P. C. Redfern and K. Raghavachari) Assessment of Gaussian-2 and density
functional theories for the computation of ionization potentials and electron affinities. J. Chem. Phys.,
109, 42–55.
(With G. Lawton and J. Pople) Clean sweep for quantum researchers. Chem. Ind., 873–873.
(With V. A. Rassolov, M. A. Ratner and T. L. Windus) 6-31G* basis set for atoms K through Zn. J.
Chem. Phys., 109, 1223–1229.
(With M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V.
G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D.
Daniels, K. N. Kudin, M. C. Strain, Ö. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B.
Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K.
Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B.
Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komáromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A.
Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C.
Gonzalez, M. Head-Gordon and E. S. Replogle) Gaussian 98, Gaussian, Inc., Pittsburgh, PA.
Nobel lecture: Quantum chemical models. Rev. Mod. Phys., 71, 1267–1274.
Quantum chemical models (nobel lecture). Angew. Chem.-Int. Edit., 38, 1894–1902.
(With L. A. Curtiss, K. Raghavachari, P. C. Redfern and A. G. Baboul) Gaussian-3 theory using
coupled cluster energies. Chem. Phys. Lett., 314, 101–107.
(With L. A. Curtiss, P. C. Redfern and K. Raghavachari) Gaussian-3 theory: A variation based on
third-order perturbation theory and an assessment of the contribution of core-related correlation.
Chem. Phys. Lett., 313, 600–607.
(With L. A. Curtiss, P. C. Redfern, K. Raghavachari and V. Rassolov) Gaussian-3 theory using
reduced Moller-Plesset order. J. Chem. Phys., 110, 4703–4709.
(With G. S. Kedziora, V. A. Rassolov, M. A. Ratner, P. C. Redfern and L. A. Curtiss) The relativistic
Dirac-Coulomb-Fock effect on atomization energies. J. Chem. Phys., 110, 7123–7126.
(With J. Pople) Simulating chemistry. R D Mag., 41, 44–46.
(With V. A. Rassolov and M. A. Ratner) Correlation holes in a spin-polarized dense electron gas.
Phys. Rev. B, 59, 15625–15631.
(With L. A. Curtiss, K. Raghavachari and P. C. Redfern) Assessment of Gaussian-3 and density
functional theories for a larger experimental test set. J. Chem. Phys., 112, 7374–7383.
(With L. A. Curtiss, K. Raghavachari and P. C. Redfern) Gaussian-3 theory using scaled energies. J.
Chem. Phys., 112, 1125–1132.
(With J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M.
Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov,
D. R. Maurice, N. Nair, Y. H. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Daschel, W. M.
Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C. P. Hsu, N.
Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill and M. Head-Gordon) Q-chem 2.0: A
high-performance ab initio electronic structure program package. J. Comput. Chem., 21, 1532–1548.
(With V. A. Rassolov and M. A. Ratner) Reply to "Comment on ‘Correlation holes in a spinpolarized dense electron gas’". Phys. Rev. B, 62, 2232–2235.
Pople 18
(502)
(503)
2001
(504)
(505)
(506)
(507)
(508)
(509)
(510)
2002
(511)
2003
(512)
(With V. A. Rassolov and M. A. Ratner) Electron correlation in chemical bonds. J. Chem. Phys., 112,
4014–4019.
(With L. A. Curtiss, K. Raghavachari, P. C. Redfern and G. S. Kedziora) On comparison of
experimental thermochemical data with G3 theory. J. Phys. Chem. A, 105, 227–228.
(With L. A. Curtiss, P. C. Redfern and K. Raghavachari) Gaussian-3x (G3X) theory: Use of improved
geometries, zero-point energies, and Hartree-Fock basis sets. J. Chem. Phys., 114, 108–117.
(With L. A. Curtiss, P. C. Redfern, V. Rassolov and G. Kedziora) Extension of Gaussian-3 theory to
molecules containing third-row atoms K, Ca, Ga-Kr. J. Chem. Phys., 114, 9287–9295.
(With G. S. Kedziora, M. A. Ratner, P. C. Redfern and L. A. Curtiss) Scalar relativistic effects on
energies of molecules containing atoms from hydrogen through argon. J. Chem. Phys., 115, 718–725.
(With V. A. Rassolov and M. A. Ratner) Semi-empirical models for image electrostatics. I. Bare
external charge. J. Chem. Phys., 114, 2062–2066.
(With V. A. Rassolov, M. A. Ratner, P. C. Redfern and L. A. Curtiss) 6-31G* basis set for third-row
atoms. J. Comput. Chem., 22, 976–984.
(With V. A. Rassolov, P. C. Redfern and L. A. Curtiss) The definition of core electrons. Chem. Phys.
Lett., 350, 573–576.
(With L. A. Curtiss, P. C. Redfern and K. Raghavachari) Gaussian-3x (G3X) theory using coupled
cluster and Brueckner energies. Chem. Phys. Lett., 359, 390–396.
Quantum chemical models. Nobel Lectures in Chemistry 1996-2000, Edited by I. Grethe (World
Scientific Publishing, 2003).
(With M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A.
Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V.
Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M.
Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R.
Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y.
Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A.
D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J.
V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P.
Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A.
Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong and C. Gonzalez)
Gaussian 03, Gaussian, Inc., Wallingford, CT.
Pople 19