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Ab Initio Molecular Dynamics Simulations of Molecular Crystals
Published online by Cambridge University Press: 10 February 2011
Extract
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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- Research Article
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- Copyright © Materials Research Society 1996
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