Consistent scheme for computing standard hydrogen electrode and redox potentials

Journal of Computational Chemistry

Volumn 34, Issue 1, 2013, Pages 21-26

  Matsui, Toru ^a,b   Kitagawa, Yasutaka ^a   Okumura, Mitsutaka ^a   Shigeta, Yasuteru ^a   Sakaki, Shigeyoshi ^b  

^a OSAKA UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

Gibbs energy of proton; PCM; pKa value; redox potential; SHE potential

Indexed keywords

ALCOHOL MOLECULES; CCSD; COMPUTATIONAL PROCEDURES; COMPUTATIONAL SCHEMES; DEPROTONATION REACTION; GIBBS ENERGY CHANGE; PKA VALUE; REDOX POTENTIALS; SHE POTENTIAL; STANDARD HYDROGEN ELECTRODES;

GIBBS FREE ENERGY; HYDROGEN; PROTONS; PULSE CODE MODULATION; SOLUTIONS;

REDOX REACTIONS;

HYDROGEN; WATER;

ARTICLE; CHEMISTRY; ELECTRODE; OXIDATION REDUCTION REACTION; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

ELECTRODES; HYDROGEN; OXIDATION-REDUCTION; QUANTUM THEORY; SOLUTIONS; WATER;

EID: 84870064635     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23100     Document Type: Article

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