John A. Pople

Research interests

Publications

• 6‐31G* basis set for third‐row atoms

  Journal of Computational Chemistry · 2001 · 10.1002/jcc.1058

• Q-Chem 2.0: a high-performanceab initio electronic structure program package

  Journal of Computational Chemistry · 2000 · 10.1002/1096-987x(200012)21:16<1532::aid-jcc10>3.0.co;2-w

• 6-31G* basis set for atoms K through Zn

  The Journal of Chemical Physics · 1998 · 10.1063/1.476673

• Gaussian-3 (G3) theory for molecules containing first and second-row atoms

  The Journal of Chemical Physics · 1998 · 10.1063/1.477422

• Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

  The Journal of Chemical Physics · 1997 · 10.1063/1.473182

• The performance of a family of density functional methods

  The Journal of Chemical Physics · 1993 · 10.1063/1.464906

• Toward a systematic molecular orbital theory for excited states

  The Journal of Physical Chemistry · 1992 · https://doi.org/10.1021/j100180a030

• Gaussian-2 theory for molecular energies of first- and second-row compounds

  The Journal of Chemical Physics · 1991 · 10.1063/1.460205

• A direct MP2 gradient method

  Chemical Physics Letters · 1990 · https://doi.org/10.1016/0009-2614(90)80029-d

• Semi-direct algorithms for the MP2 energy and gradient

  Chemical Physics Letters · 1990 · 10.1016/0009-2614(90)80030-h

• Gaussian-1 theory: A general procedure for prediction of molecular energies

  The Journal of Chemical Physics · 1989 · 10.1063/1.456415

• A fifth-order perturbation comparison of electron correlation theories

  Chemical Physics Letters · 1989 · https://doi.org/10.1016/s0009-2614(89)87395-6

• MP2 energy evaluation by direct methods

  Chemical Physics Letters · 1988 · https://doi.org/10.1016/0009-2614(88)85250-3

• Quadratic configuration interaction. A general technique for determining electron correlation energies

  The Journal of Chemical Physics · 1987 · https://doi.org/10.1063/1.453520

• Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

  The Journal of Chemical Physics · 1984 · https://doi.org/10.1063/1.447079

• Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

  The Journal of Chemical Physics · 1982 · 10.1063/1.444267

• Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

  Journal of the American Chemical Society · 1982 · 10.1021/ja00374a017

• Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

  Journal of the American Chemical Society · 1980 · 10.1021/ja00523a008

• Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

  The Journal of Chemical Physics · 1980 · https://doi.org/10.1063/1.438955

• Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory

  Molecular Physics · 1974 · 10.1080/00268977400100171

• The influence of polarization functions on molecular orbital hydrogenation energies

  Theoretical Chemistry Accounts · 1973 · https://doi.org/10.1007/bf00533485

• Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

  The Journal of Chemical Physics · 1972 · https://doi.org/10.1063/1.1677527

• Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

  The Journal of Chemical Physics · 1971 · https://doi.org/10.1063/1.1674902

• Approximate molecular orbital theory

  Medical Entomology and Zoology · 1970

• Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

  The Journal of Chemical Physics · 1969 · 10.1063/1.1672392

• Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

  The Journal of Chemical Physics · 1966 · 10.1063/1.1727227

• Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

  The Journal of Chemical Physics · 1965 · 10.1063/1.1701475

• High-resolution Nuclear Magnetic Resonance

  Physics Today · 1960 · 10.1063/1.3056967

Current projects

No projects listed.