Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics

Physical Review Letters

Volumn 97, Issue 2, 2006, Pages

  Sit, P H L ^a   Cococcioni, Matteo ^b   Marzari, Nicola ^b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b USA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC EXCITATION; ENERGY GAP; FREE ENERGY; GROUND STATE; MOLECULAR DYNAMICS; REDOX REACTIONS;

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSFER; EXCITATION ENERGY; IONIC CONFIGURATION;

ELECTRON TRANSPORT PROPERTIES;

FERRIC ION; FERROUS ION; WATER;

ARTICLE; CHEMISTRY; ELECTRON; ELECTRON TRANSPORT; ENTROPY; OXIDATION REDUCTION REACTION;

ELECTRON TRANSPORT; ELECTRONS; ENTROPY; FERRIC COMPOUNDS; FERROUS COMPOUNDS; OXIDATION-REDUCTION; WATER;

EID: 33745928157     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.97.028303     Document Type: Article

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