Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Barbatti, Mario ^a   Lan, Zhenggang ^b   Crespo Otero, Rachel ^a   Szymczak, Jaroslaw J ^c,d   Lischka, Hans ^d,e   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b QINGDAO INSTITUTE OF BIOENERGY AND BIOPROCESS TECHNOLOGY   (China)

^c UNIVERSITY OF BASEL   (Switzerland)

^d UNIVERSITY OF VIENNA   (Austria)

^e TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

9H-ADENINE; AB INITIO; DENSITY-FUNCTIONAL METHODS; ELECTRONIC STRUCTURE THEORY; FUNCTIONALS; GASPHASE; INTERNAL CONVERSIONS; MULTIREFERENCE CONFIGURATION INTERACTION METHODS; NON-ADIABATIC DYNAMICS; ON-THE-FLY; PHOTO-INDUCED; RELEVANT REACTIONS; SEMI-EMPIRICAL; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-SCALES; TOPOGRAPHICAL FEATURES; ULTRA-FAST;

CALCULATIONS; DYNAMICS; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

ADENINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; QUANTUM THEORY;

ADENINE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY;

EID: 84871184145     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4731649     Document Type: Article

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