A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials

Comparison of simple potential functions for simulating liquid water

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Equation of State Calculations by Fast Computing Machines

N. Metropolis, Arianna W. Rosenbluth, M. N. Rosenbluth et al. · The Journal of Chemical Physics · 1953 · 37.1K citations

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Monte Carlo sampling methods using Markov chains and their applications

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The missing term in effective pair potentials

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Natural Sciences, Chemistry, Analytical Chemistry +9