Ab initio molecular dynamics simulations of molecular crystals

Mark Tuckerman, Tycho von Rosenvinge, Michael L. Klein

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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)
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsEfthimios Kaxiras, John Joannopoulos, Priya Vashishta, Rajiv K. Kalia
PublisherMaterials Research Society
Pages477-488
Number of pages12
Volume408
StatePublished - 1996
EventProceedings of the 1996 MRS Fall Symposium - Boston, MA, USA
Duration: Nov 27 1995Dec 1 1995

Other

OtherProceedings of the 1996 MRS Fall Symposium
CityBoston, MA, USA
Period11/27/9512/1/95

Fingerprint

Molecular crystals
Proton transfer
Hydrochloric Acid
Molecular dynamics
Protons
Hydrogen bonds
Railroad cars
Hydrogen
Crystals
Computer simulation
nitromethane

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Tuckerman, M., von Rosenvinge, T., & Klein, M. L. (1996). Ab initio molecular dynamics simulations of molecular crystals. In E. Kaxiras, J. Joannopoulos, P. Vashishta, & R. K. Kalia (Eds.), Materials Research Society Symposium - Proceedings (Vol. 408, pp. 477-488). Materials Research Society.

Ab initio molecular dynamics simulations of molecular crystals. / Tuckerman, Mark; von Rosenvinge, Tycho; Klein, Michael L.

Materials Research Society Symposium - Proceedings. ed. / Efthimios Kaxiras; John Joannopoulos; Priya Vashishta; Rajiv K. Kalia. Vol. 408 Materials Research Society, 1996. p. 477-488.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Tuckerman, M, von Rosenvinge, T & Klein, ML 1996, Ab initio molecular dynamics simulations of molecular crystals. in E Kaxiras, J Joannopoulos, P Vashishta & RK Kalia (eds), Materials Research Society Symposium - Proceedings. vol. 408, Materials Research Society, pp. 477-488, Proceedings of the 1996 MRS Fall Symposium, Boston, MA, USA, 11/27/95.
Tuckerman M, von Rosenvinge T, Klein ML. Ab initio molecular dynamics simulations of molecular crystals. In Kaxiras E, Joannopoulos J, Vashishta P, Kalia RK, editors, Materials Research Society Symposium - Proceedings. Vol. 408. Materials Research Society. 1996. p. 477-488
Tuckerman, Mark ; von Rosenvinge, Tycho ; Klein, Michael L. / Ab initio molecular dynamics simulations of molecular crystals. Materials Research Society Symposium - Proceedings. editor / Efthimios Kaxiras ; John Joannopoulos ; Priya Vashishta ; Rajiv K. Kalia. Vol. 408 Materials Research Society, 1996. pp. 477-488
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