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Ab Initio Molecular Dynamics Simulations of Molecular Crystals

  • Mark E. Tuckerman (a1), Tycho von Rosenvinge (a1) and Michael L. Klein (a1)

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Molecular crystals are studied using the Car-Parrinello ab initio molecular dynamics simulation technique. In particular, the motion of protons in a variety of systems is considered. Results are presented on the rotation of the methyl group in solid nitromethane and proton transfer through a hydrogen bond in hydrogen chloride dihydrate crystal.

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