The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

Journal of Computational Chemistry

Volumn 32, Issue 7, 2011, Pages 1217-1227

  Aquino, Adélia J A ^a   Nachtigallova, Dana ^b   Hobza, Pavel ^c   Truhlar, Donald G ^d   Hättig, Christof ^e   Lischka, Hans ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

^c INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^d UNIVERSITY OF MINNESOTA   (United States)

^e RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

charge transfer; coupled cluster; DFT; excited states; stacked nucleobases

Indexed keywords

ALGEBRA; CHARGE TRANSFER; CONTINUUM MECHANICS; EXCITED STATES; ION EXCHANGE; MASS TRANSFER; NUMERICAL METHODS; POTENTIAL ENERGY;

ADENINE-THYMINE; ALGEBRAIC DIAGRAMMATIC CONSTRUCTIONS; BENCHMARK STUDY; CHARGE TRANSFER STATE; COUPLED CLUSTER; DENSITY FUNCTIONALS; DFT; DIMER COMPLEXES; FUNCTIONALS; GUANINE CYTOSINES; ISOQUINOLINES; NUCLEOBASES; POLARIZABLE CONTINUUM MODEL; POTENTIAL ENERGY CURVES; SECOND ORDERS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 84962360732     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21702     Document Type: Article

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