Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems

Martin H. Schultz · SIAM Journal on Scientific and Statistical Computing · 1986 · 10.9K citations

Numerical Analysis, Reduced Order Modeling, Linear Systems +13

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

Arieh Warshel, Michael Levitt · Journal of Molecular Biology · 1976 · 4.4K citations

Carbonium Ion, Biochemistry, Natural Sciences +5

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

Junmei Wang, Piotr Cieplak, Peter A. Kollman · Journal of Computational Chemistry · 2000 · 3.9K citations

Engineering, Molecular Biology, Computational Chemistry +21

Molecular dynamics with electronic transitions

John C. Tully · The Journal of Chemical Physics · 1990 · 3.9K citations

Quantum Dynamic, Quantum Mechanical Probabilities, Engineering +20

Reversible multiple time scale molecular dynamics

Mark E. Tuckerman, B. J. Berne, Glenn Martyna · The Journal of Chemical Physics · 1992 · 3.6K citations

Numerical Analysis, Engineering, Physics +12