Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

Natural Sciences, Chemistry, Physics +17

A fast algorithm for particle simulations

Leslie Greengard, Vladimir Rokhlin · Journal of Computational Physics · 1987 · 4.9K citations

Natural Sciences, Computer Science, Physics +12

Charge equilibration for molecular dynamics simulations

Anthony K. Rappé, William A. Goddard · The Journal of Physical Chemistry · 1991 · 3.4K citations

Natural Sciences, Biophysics, Chemistry +10

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

Martin J. Field, Paul A. Bash, Martin Karplus · Journal of Computational Chemistry · 1990 · 2.5K citations

Natural Sciences, Chemistry, Physics +15

IMOMM: A new integrated <i>ab initio</i> + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

Feliu Maseras, Keiji Morokuma · Journal of Computational Chemistry · 1995 · 1.7K citations

Natural Sciences, Chemistry, Computational Chemistry +13