Computational methods for intramolecular electron transfer in a ferrous-ferric iron complex

Journal of Colloid and Interface Science

Volumn 361, Issue 1, 2011, Pages 293-306

  Zarzycki, Piotr ^a,b   Kerisit, Sebastien ^a   Rosso, Kevin ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

Author keywords

Adiabatic electron transfer; Electron transfer entropy; Electronic coupling matrix element; External reorganization energy; Gaussian fluctuations; Solvent linear response; Umbrella sampling

Indexed keywords

ELECTRON TRANSFER; ELECTRON TRANSFER ENTROPY; ELECTRONIC COUPLING MATRIX ELEMENTS; GAUSSIAN FLUCTUATIONS; REORGANIZATION ENERGIES; UMBRELLA SAMPLING;

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONTINUUM MECHANICS; ENTROPY; ESTIMATION; FREQUENCY ESTIMATION; IRON; IRON COMPOUNDS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; RATING; REACTION KINETICS; REGRESSION ANALYSIS; SOLVENTS; TERNARY SYSTEMS;

ELECTRON TRANSITIONS;

IRON COMPLEX; SOLVENT;

AQUEOUS SOLUTION; ARTICLE; DIPOLE; ELECTRON TRANSPORT; ENERGY; ENTROPY; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; PRIORITY JOURNAL; ROOM TEMPERATURE; SIMULATION; SOLVATION; THERMAL ANALYSIS; VIBRATION;

COMPUTER SIMULATION; ELECTRON TRANSPORT; ELECTRONS; ENTROPY; FERRIC COMPOUNDS; FERROUS COMPOUNDS; MODELS, CHEMICAL; MODELS, MOLECULAR; OXIDATION-REDUCTION; SOLVENTS; THERMODYNAMICS;

EID: 79959772792     PISSN: 00219797     EISSN: 10957103     Source Type: Journal    
DOI: 10.1016/j.jcis.2011.05.070     Document Type: Article

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