Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond

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 · 22K citations

Natural Sciences, Chemistry, Physics +10

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

Natural Sciences, Chemistry, Biomolecular Modeling +13

New Developments in Molecular Orbital Theory

Clemens Roothaan · Reviews of Modern Physics · 1951 · 5.5K citations

Natural Sciences, Chemistry, Physics +14

An all atom force field for simulations of proteins and nucleic acids

Scott J. Weiner, Peter A. Kollman, Dzung T. Nguyen et al. · Journal of Computational Chemistry · 1986 · 3.4K citations

Natural Sciences, Biochemistry, Chemistry +17

A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation

Kazuo Kitaura, Keiji Morokuma · International Journal of Quantum Chemistry · 1976 · 2.1K citations

Natural Sciences, Chemistry, Physics +12