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May 30, 2002The Journal of Chemical Physics115 citations

Car–Parrinello molecular dynamics simulation of liquid water: New results

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SISergei IzvekovGVGregory A. Voth

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Abstract

New Car–Parrinello molecular dynamics simulations of the structural and dynamical properties of liquid water are reported. The calculated radial distribution functions are in excellent agreement with most recent both x-ray and neutron diffraction scattering experiments. The simulated self-diffusion properties are also in good agreement with experimental data.

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Izvekov et al. (2002) studied this question.

synapsesocial.com/papers/6a08ec6b02034f20cae4b3bdhttps://doi.org/10.1063/1.1473659
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