Valence-bond description of chemical reactions on Born-Oppenheimer molecular dynamics trajectories

Journal of Chemical Physics

Volumn 130, Issue 15, 2009, Pages

  Noguchi, Nao ^a,b   Nakano, Haruyuki ^a  

^a KYUSHU UNIVERSITY   (Japan)

^b PFIZER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER DYNAMICS; BORN-OPPENHEIMER MOLECULAR DYNAMICS; COMPLETE ACTIVE SPACES; CYCLOPENTADIENE; DIELS-ALDER REACTIONS; HYDROGEN EXCHANGE REACTIONS; IONIC BONDS; NORBORNENE; ON DYNAMICS; TEMPORAL CHANGES; TREE DIAGRAMS; VALENCE BONDS;

BOND STRENGTH (CHEMICAL); DYNAMICS; EMPLOYMENT; ETHYLENE; GRAFTING (CHEMICAL); HYDROGEN; MOLECULAR DYNAMICS; SYNTHESIS (CHEMICAL);

REACTION KINETICS;

EID: 65349088979     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3116787     Document Type: Article

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