Direct calculation of electron transfer parameters through constrained density functional theory

Journal of Physical Chemistry A

Volumn 110, Issue 29, 2006, Pages 9212-9218

  Wu, Qin ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINED DENSITY FUNCTIONAL THEORY (DFT); DIABATIC POTENTIAL ENERGY SURFACES; MARCUS THEORY; ROBIN-DAY CLASS;

COMPLEXATION; DESIGN FOR TESTABILITY; ELECTRIC CHARGE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

ELECTRON TRANSITIONS;

ANION; ANTHRAQUINONE DERIVATIVE; BENZOQUINONE; BENZOQUINONE DERIVATIVE; FERROCENE; FERROUS ION; FORMAMIDE DERIVATIVE; FORMANILIDE; FREE RADICAL; N-PHENYLFORMAMIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON;

ANIONS; ANTHRAQUINONES; BENZOQUINONES; ELECTRONS; FERROUS COMPOUNDS; FORMAMIDES; FREE RADICALS; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 33746912316     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061848y     Document Type: Article

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