Keywords
Affiliated Institutions
Related Publications
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
We describe several improvements to the reaction field model for the ab initio determination of solvation effects. First, the simple spherical cavity model is expanded to includ...
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
A set of rules for determining the atomic radii of spheres used to build the molecular cavities in continuum solvation models are presented. The procedure is applied to compute ...
Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
A procedure to determine the electrostatic parameters has been developed for a polarizable empirical force field based on the classical Drude oscillator model. Atomic charges an...
Treatment of the outlying charge in continuum solvation models
Continuum solvation models have proven to yield very valuable information about solvation effects, if cavities close to the van der Waals surface of the solutes are used for the...
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
We present analytical expressions for the first and second energy derivatives of our recently proposed generalized conductorlike screening model (GCOSMO) for free energy of solv...
Publication Info
- Year
- 1995
- Type
- article
- Volume
- 244
- Issue
- 1-2
- Pages
- 65-74
- Citations
- 135
- Access
- Closed
External Links
Social Impact
Social media, news, blog, policy document mentions
Citation Metrics
Cite This
Identifiers
- DOI
- 10.1016/0009-2614(95)00898-e