Ab initio study for the intermolecular potential of the water–nitric oxide complex

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

The obligatory role of endothelial cells in the relaxation of arterial smooth muscle by acetylcholine

Robert F. Furchgott, John V. Zawadzki · Nature · 1980 · 12K citations

Mechanobiology, Obligatory Role, Molecular Physiology +12

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1995 · 2.9K citations

Engineering, Gaussian Basis Sets, Computational Chemistry +16

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1994 · 2.6K citations

Engineering, Theoretical Inorganic Chemistry, Gaussian Basis Sets +21

An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients

K. T. Tang, J. P. Toennies · The Journal of Chemical Physics · 1984 · 1.6K citations

Engineering, Experimental Potentials, Computational Chemistry +19