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Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

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Constant pressure molecular dynamics algorithms

Glenn Martyna, Douglas J. Tobias, Michael L. Klein · The Journal of Chemical Physics · 1994 · 5.9K citations

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The Nose–Hoover thermostat

D.J. Evans, Brad Lee Holian · The Journal of Chemical Physics · 1985 · 3.5K citations

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High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

Robert Zwanzig · The Journal of Chemical Physics · 1954 · 3.1K citations

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