Ab initio molecular dynamics simulations of molecular crystals

Mark E. Tuckerman, Tycho von Rosenvinge, Michael L. Klein

Research output: Contribution to journalConference article

Abstract

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.

Original languageEnglish (US)
Pages (from-to)477-488
Number of pages12
JournalMaterials Research Society Symposium - Proceedings
Volume408
StatePublished - Dec 1 1996
EventProceedings of the 1996 MRS Fall Symposium - Boston, MA, USA
Duration: Nov 27 1995Dec 1 1995

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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