Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
- 1 September 1987
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 8 (6) , 778-787
- https://doi.org/10.1002/jcc.540080605
Abstract
No abstract availableKeywords
This publication has 24 references indexed in Scilit:
- The effect of solvent on the internal rotation of formamide: an ab initio study using a polarizable continuum modelPublished by Elsevier ,2001
- On a semiclassical interpretation of inter‐ and intramolecular interactionsInternational Journal of Quantum Chemistry, 1984
- Conformational energy of glycine in aqueous solutions and relative stability of the zwitterionic and neutral forms. An ab initio studyJournal of the American Chemical Society, 1984
- The effect of the solvent in electronic transitions: some recent developments in the continuum modelJournal of Molecular Structure: THEOCHEM, 1984
- Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effectsJournal of Computational Chemistry, 1983
- On the free energy changes of a solution in light absorption or emission processesChemical Physics Letters, 1983
- The mechanism of carbonyl reduction by LiBH4: An ab initio investigation with inclusion of solvent effectsJournal of Molecular Structure: THEOCHEM, 1983
- Approximate evaluations of the electrostatic free energy and internal energy changes in solution processesChemical Physics, 1982
- On the ab initio evaluation of the solvent shift of electronic absorption spectraChemical Physics Letters, 1981
- Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics, 1981