Ab initio molecular dynamics with density functional theory

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DOIResolve DOI: http://doi.org/10.1146/annurev.physchem.53.090401.105737
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TypeArticle
Journal titleAnnual Review of Physical Chemistry
Volume53
Pages249290; # of pages: 42
Subjectmolecular structures; reaction mechanisms; spectroscopic properties
AbstractRecent applications of density functional theory base ab initio molecular dynamics in chemical relevant systems are reviewed. The emphasis is on the dynamical aspect in the study of structures, reaction mechanisms, and electronic properties in both the molecular and condensed phases. Examples were chosen from fluxional molecules, solution reactions, and biological systems to illustrate the broad potential applications and unique information that can be obtained from ab initio molecular dynamics calculations. Recent advances in the development of efficient numerical algorithms for the prediction of spectroscopic properties are highlighted.
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LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Access conditionCopyright c 2002 by Annual Reviews. All rights reserved
Peer reviewedNo
NPARC number12328110
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Record identifier15997c42-1fda-4195-940e-d6b6ac41c639
Record created2009-09-10
Record modified2016-05-09
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