Quantum chemical modelling of the heterogeneous electron transfer: from qualitative analysis to a polarization curve

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

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

Natural Sciences, Chemistry, Physics +11

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

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

Natural Sciences, Chemistry, Physics +16

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I

R. A. Marcus · The Journal of Chemical Physics · 1956 · 6K citations

Natural Sciences, Chemistry, Chemical Kinetics +14