Ab initio molecular dynamics with density functional theory.
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.
Tse
John S
JS
Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, K1A 0R6. John.Tse@nrc.ca
D004583:Electrons; D008954:Models, Biological; D008962:Models, Theoretical; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000737:chemistry; D012996:Solutions; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D004364:Pharmaceutical Preparations; D012996:Solutions; D014867:Water