Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods?

Journal of Physical Chemistry A

Volumn 113, Issue 24, 2009, Pages 6745-6750

  Roy, Lindsay E ^a   Jakubikova, Elena ^a   Graham Guthrie, M ^a   Batista, Enrique R ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE HALF-CELL POTENTIALS; APRIORI; BASIS SETS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL CALCULATIONS; DENSITY-FUNCTIONAL METHODS; EXPERIMENTAL VALUES; FERROCENE; GOOD CORRELATIONS; INORGANIC COMPLEXES; LINEAR CORRELATION; ONE-ELECTRON OXIDATION; POLARIZED CONTINUUM MODELS; RATIONAL DESIGN; REDOX COUPLE; REDOX POTENTIALS; REDOX-ACTIVE; SELF-CONSISTENT REACTION FIELDS; SOLVATION EFFECT; STANDARD HYDROGEN ELECTRODES;

CONTINUUM MECHANICS; HYDROGEN; IRON COMPOUNDS; METAL COMPLEXES; ORGANOMETALLICS; SECONDARY BATTERIES; SOLVATION; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 67049096230     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811388w     Document Type: Article

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