From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study

Density-functional thermochemistry. III. The role of exact exchange

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Electron Density, Chemical Thermodynamics, Engineering +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Electron Density, Gradient Expansions, Engineering +14

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 43.6K citations

Engineering, Fast Parallel Algorithms, Parallel Programming +6

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 41.1K citations

Engineering, Liquid-liquid Flow, Fluid Mechanics +18

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