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Theoretical chemistry / Density functional theory / Molecular modelling / Quantum chemistry / Molecular dynamics / CP2K / Ab initio quantum chemistry methods / Force field / Michele Parrinello / Chemistry / Science / Computational chemistry


University of Zurich Zurich Open Repository and Archive Winterthurerstr. 190 CH-8057 Zurich http://www.zora.uzh.ch
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Document Date: 2010-11-29 09:01:50

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File Size: 1,44 MB

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City

Zurich / Oppenheim / Cambridge / /

Company

United Kingdom (2) Laboratory / /

Country

Switzerland / /

Facility

Physical Chemistry Institute / University of Zurich Zurich Open Repository / Laboratory of Physical Chemistry / University of Cambridge / University of Zurich / /

IndustryTerm

correlation energy / energy drift / kinetic energy density / aqueous systems / condensed aqueous systems / lowest total energy / energy difference / water systems / larger systems / energy / /

Organization

University of Zurich / University of Cambridge / Physical Chemistry Institute / Department of Chemistry / /

Person

Fawzi Mohamed / Michele Parrinello / Matthias Krack / /

Product

CH-6904 Lugano / CH-8057 Zurich / /

PublishedMedium

the LC post / Journal of Chemical Physics / /

SportsEvent

the Zurich Open / /

Technology

velocity Verlet algorithm / computational chemistry / simulation / been integrated using a standard velocity Verlet algorithm / /

URL

http /

SocialTag