Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions
ContributorsGuerard, Jennifer J.; Tentscher, Peter R.; Seijo, Marianne; Samuel Arey, J.
Published inPhysical Chemistry Chemical Physics, vol. 17, no. 22, p. 14811-14826
Publication date2015
Abstract
Keywords
- Quantum chemistry
- Aqueous oxidation potential
- Reorganization energy
- Neutral molecules
- Gas phase
- Linear solvent response
- Non-linear response
Affiliation entities Not a UNIGE publication
Citation (ISO format)
GUERARD, Jennifer J. et al. Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions. In: Physical Chemistry Chemical Physics, 2015, vol. 17, n° 22, p. 14811–14826. doi: 10.1039/C4CP04760E
Main files (1)
Article (Published version)
Identifiers
- PID : unige:112698
- DOI : 10.1039/C4CP04760E
Commercial URLhttp://xlink.rsc.org/?DOI=C4CP04760E
ISSN of the journal1463-9076