Extracting electron transfer coupling elements from constrained density functional theory

Journal of Chemical Physics

Volumn 125, Issue 16, 2006, Pages

  Wu, Qin ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINT THEORY; COUPLED CIRCUITS; GROUND STATE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

DIABATIC STATES; ELECTRON TRANSFER (ET); REACTION BARRIER; SPHERE REORGANIZATION ENERGY;

CHARGE TRANSFER;

HETEROCYCLIC COMPOUND; QUINONE DERIVATIVE; TETRATHIAFULVALENE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; THERMODYNAMICS;

ELECTRONS; HETEROCYCLIC COMPOUNDS; MOLECULAR STRUCTURE; QUINONES; THERMODYNAMICS;

EID: 33750462749     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2360263     Document Type: Article

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