Molecular models of alginic acid: Interactions with calcium ions and calcite surfaces

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

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Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

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Computer Simulation of Liquids

S. P, K. J · Journal of Molecular Liquids · 1988 · 15.9K citations

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

Natural Sciences, Chemistry, Physics +12

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15