Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

Journal of Chemical Physics

Volumn 107, Issue 2, 1997, Pages 450-459

  Zhang, Linda Yu ^a   Friesner, Richard A ^a   Murphy, Robert B ^b  

^a Columbia University ^*  (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; FUNCTIONS; MATHEMATICAL MODELS; MOLECULAR ORIENTATION; MOLECULES; NUMERICAL METHODS;

ELECTRON TRANSFER MATRIX ELEMENTS; ELECTRONIC COUPLING; PSEUDOSPECTRAL FORMULATION; QUANTUM CHEMICAL CALCULATION; SELF CONSISTENT FIELD;

ELECTRON TRANSPORT PROPERTIES;

EID: 0031559366     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474406     Document Type: Article

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