Ab initio molecular dynamics with density functional theory

DOI	Trouver le DOI : https://doi.org/10.1146/annurev.physchem.53.090401.105737
Auteur	Rechercher : Tse, John S.¹
Affiliation	Conseil national de recherches Canada. Institut Steacie des sciences moléculaires du CNRC
Format	Texte, Article
Sujet	molecular structures; reaction mechanisms; spectroscopic properties
Résumé	Recent 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.
Date de publication	2003-11-28
Condition d’accès	Copyright c 2002 by Annual Reviews. All rights reserved
Dans	Annual Review of Physical Chemistry 53 (28 novembre 2003) : 249–290.
Langue	anglais
Numéro NPARC	12328110
Exporter la notice	Exporter en format RIS
Signaler une correction	Signaler une correction (s'ouvre dans un nouvel onglet)
Identificateur de l’enregistrement	15997c42-1fda-4195-940e-d6b6ac41c639
Enregistrement créé	2009-09-10
Enregistrement modifié	2020-04-02

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