Hydrogen-bonded complexes involving HF and HCl: the effects of electron correlation and anharmonicity

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

Thom H. Dunning · The Journal of Chemical Physics · 1970 · 5K citations

Nitrogen Molecules, Engineering, Computational Chemistry +16

Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O

Keiji Morokuma · The Journal of Chemical Physics · 1971 · 1.9K citations

Distributed multipole analysis, or how to describe a molecular charge distribution

Anthony J. Stone · Chemical Physics Letters · 1981 · 1.1K citations

Physics, Natural Sciences, Multipole Analysis +3

Anharmonic force constant calculations

A.R. Hoy, I.M. Mills, G. Strey · Molecular Physics · 1972 · 949 citations

Engineering, Computational Chemistry, Chemistry +16