Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Tateyama, Yoshitaka ^a,b   Blumberger, Jochen ^a   Sprik, Michiel ^a   Tavernelli, Ivano ^c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; ENERGY GAP; FREE ENERGY; MANGANESE COMPOUNDS; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; OXIDATION; PROBABILITY DENSITY FUNCTION; RUTHENIUM COMPOUNDS; SOLUTIONS;

MARCUS THEORY; POLAR SOLVENTS; SOLVATION; THERMOCHEMISTRY;

REDOX REACTIONS;

EID: 23344447224     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1938192     Document Type: Article

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