Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution
- 30 January 1996
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 17 (2) , 148-155
- https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<148::aid-jcc2>3.0.co;2-w
Abstract
No abstract availableKeywords
This publication has 32 references indexed in Scilit:
- An optimized AM1/MST method for the MST‐SCRF representation of solvated systemsJournal of Computational Chemistry, 1994
- An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous SolvationScience, 1992
- Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acidJournal of the American Chemical Society, 1992
- General parameterized SCF model for free energies of solvation in aqueous solutionJournal of the American Chemical Society, 1991
- New approach to the modeling of dielectric media effects in ab initio quantum chemical calculationsThe Journal of Physical Chemistry, 1988
- Medium effects on the molecular electronic structure. I. The formulation of a theory for the estimation of a molecular electronic structure surrounded by an anisotropic mediumThe Journal of Chemical Physics, 1987
- A self-consistent reaction field approach to liquid photoionizationChemical Physics, 1987
- Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics, 1981
- Self-consistent reaction field theory of solvent effectsMolecular Physics, 1975
- 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