The effect of hydration on the molecular charge distribution of cations. An ab initio SCRF study
- 27 January 1995
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 232 (5-6) , 509-517
- https://doi.org/10.1016/0009-2614(94)01403-i
Abstract
No abstract availableKeywords
This publication has 29 references indexed in Scilit:
- Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approachesChemical Reviews, 1993
- COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradientJournal of the Chemical Society, Perkin Transactions 2, 1993
- Molecular-orbital theory of a solute in a continuum with an arbitrarily shaped boundary represented by finite surface elementsThe Journal of Chemical Physics, 1992
- An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous SolvationScience, 1992
- Hydrophobic effects on simple organic reactions in waterAccounts of Chemical Research, 1991
- AM1, PM3, and MNDO calculations of radical formation energies in the gas phase and in solutionThe Journal of Organic Chemistry, 1991
- Properties of atoms in molecules: atomic volumesJournal of the American Chemical Society, 1987
- Approximate evaluations of the electrostatic free energy and internal energy changes in solution processesChemical Physics, 1982
- Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics, 1981
- Polarisabilites moléculaires et effet diélectrique de milieu à l'état liquide. Étude théorique de la molécule d'eau et de ses diméresTheoretical Chemistry Accounts, 1973