Interactions between kaolinite Al OH surface and sodium hexametaphosphate

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Anthony K. Rappé, C. J. Casewit, K. S. Colwell et al. · Journal of the American Chemical Society · 1992 · 10.4K citations

Natural Sciences, Chemistry, Physics +14

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Alexandre Tkatchenko, Matthias Scheffler · Physical Review Letters · 2009 · 6.3K citations · Full text

Natural Sciences, Chemistry, Physics +17

Relaxation of Crystals with the Quasi-Newton Method

Bernd Pfrommer, Michel Côté, Steven G. Louie et al. · Journal of Computational Physics · 1997 · 3K citations

Natural Sciences, Mathematics, Physics +10