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Ab Initio Molecular Dynamics Simulations of Molecular Crystals

Published online by Cambridge University Press:  10 February 2011

Mark E. Tuckerman ,
Tycho von Rosenvinge  and
Michael L. Klein
Mark E. Tuckerman
Affiliation:
Department of Chemistry, University of Pennsylvania, Philadelphia. PA 19104
Tycho von Rosenvinge
Affiliation:
Department of Chemistry, University of Pennsylvania, Philadelphia. PA 19104
Michael L. Klein
Affiliation:
Department of Chemistry, University of Pennsylvania, Philadelphia. PA 19104
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 477
Copyright
Copyright © Materials Research Society 1996

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