The distortion of the ring in monosubstituted benzene derivatives: A molecular orbital study

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

Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.8K citations

Natural Sciences, Chemistry, Physics +16

The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

Natural Sciences, Chemistry, Physics +14

Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments

John A. Pople, Mark S. Gordon · Journal of the American Chemical Society · 1967 · 1K citations

Natural Sciences, Chemistry, Physics +11

Description of conjugation and hyperconjugation in terms of electron distributions

R. F. W. Bader, Tom Slee, Dieter Cremer et al. · Journal of the American Chemical Society · 1983 · 640 citations

Natural Sciences, Chemistry, Quantum Chemistry +6

Ground states of molecules. XXVI. MINDO/3 calculations for hydrocarbons

Richard C. Bingham, Michael J. S. Dewar, Donald H. Lo · Journal of the American Chemical Society · 1975 · 406 citations

Natural Sciences, Chemistry, Computational Chemistry +6