𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model

✍ Scribed by Amovilli, Claudio; Mennucci, Benedetta


Book ID
120412943
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
188 KB
Volume
101
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Dispersion and repulsion contributions t
✍ Carles Curutchet; Modesto Orozco; F. Javier Luque; Benedetta Mennucci; Jacopo To πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 262 KB πŸ‘ 1 views

## Abstract We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical self‐consistent reaction field (QM‐SCRF) and classical methods. In particular, QM‐SCRF computations have been performed using the dispersio

Dispersion and repulsion contributions t
✍ F. M. Floris; J. Tomasi; J. L. Pascual Ahuir πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 803 KB

A computational method for the evaluation of dispersion and repulsion contributions to the solvation energy is here presented in a formulation which makes use of a continuous distribution of the solvent, without introducing additional assumptions (e.g., local isotropy in the solvent distribution). T

Pauli repulsion and dispersion interacti
✍ Itai Panas πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 489 KB

The self-consistent crystal field method to address the structures and lattice energies of molecular crystals reported recently, is complemented by Pauli repulsion and dispersion interaction descriptions. The ad hoc Pauli repulsion description contains a parameter that can be fitted to accurate ab i

Building cavities in a fluid of spherica
✍ Caterina Benzi; Maurizio Cossi; Roberto Improta; Vincenzo Barone πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 137 KB πŸ‘ 1 views

## Abstract A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solv