Modelling charge transfer reactions with the frozen density embedding formalism

Journal of Chemical Physics

Volumn 135, Issue 23, 2011, Pages

  Pavanello, Michele ^a   Neugebauer, Johannes ^b  

^a LEIDEN UNIVERSITY   (Netherlands)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE-TRANSFER REACTIONS; DIABATIC STATE; DONOR AND ACCEPTOR; ELECTRONIC COUPLING; EXACT EXCHANGE; EXCHANGE-CORRELATION FUNCTIONALS; FROZEN DENSITY; FUNCTIONALS; HOLE TRANSFER; NUCLEOBASES; TWO-STATE MODEL;

CHARGE TRANSFER; COUPLINGS;

DENSITY FUNCTIONAL THEORY;

DNA B; SOLVENT;

ALGORITHM; ARTICLE; BASE PAIRING; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; ELECTRON TRANSPORT; QUANTUM THEORY;

ALGORITHMS; BASE PAIRING; DIMERIZATION; DNA, B-FORM; ELECTRON TRANSPORT; MODELS, MOLECULAR; QUANTUM THEORY; SOLVENTS;

EID: 84555202677     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3666005     Document Type: Article

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