Quantum chemistry calculations for molecules coupled to reservoirs: Formalism, implementation, and application to benzenedithiol

Journal of Chemical Physics

Volumn 126, Issue 17, 2007, Pages

  Arnold, A ^a   Weigend, F ^b   Evers, F ^a,b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHARGE TRANSFER; ELECTROCHEMISTRY; MOLECULAR DYNAMICS; STARK EFFECT;

BENZENEDITHIOL; ELECTROCHEMICAL ENVIRONMENT; GRAND CANONICAL DESCRIPTION; NONEQUILIBRIUM STARK EFFECT;

QUANTUM CHEMISTRY;

EID: 34248212148     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2716664     Document Type: Article

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