Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models
β Scribed by I.V. Leontyev; M.V. Basilevsky; M.D. Newton
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 490 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract In this work the authors present some evidences of defects in the popular continuous medium theories for nonequilibrium solvation. Particular attention has been paid to the incorrect reversible work approach. After convincing reasoning, the nonequilibrium free energy has been formulated
Time scales currently obtainable in explicitαsolvent molecular dynamics simulations are inadequate for the study of many biologically important processes. This has led to increased interest in the use of continuum solvent models. For such models to be used effectively, it is important that their beh