Assessing computationally efficient isomerization dynamics: ΔsCF density-functional theory study of azobenzene molecular switching

Journal of Chemical Physics

Volumn 135, Issue 22, 2011, Pages

  Maurer, Reinhard J ^a   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONALLY EFFICIENT; COUPLED-CLUSTER SINGLES AND DOUBLES; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FUNCTIONALS; MOLECULAR SWITCHES; MOLECULAR SWITCHING; NUMERICAL EFFICIENCY; SELF-CONSISTENT FIELD; TIME-DEPENDENT DFT;

ISOMERIZATION; ISOMERS; QUANTUM CHEMISTRY; TIME VARYING SYSTEMS; TOPOLOGY; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 83755186564     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3664305     Document Type: Article

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