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A computation procedure for the dispersion component of the interaction energy in continuum solute-solvent models

✍ Scribed by M.A. Aguilar; F.J.Olivares del Valle

Book ID
107942487
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
803 KB
Volume
138
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES

Evaluation of the dispersion contributio
Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation
✍ F. Floris; J. Tomasi πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 882 KB

We present a simple computational method for the evaluation of solute-solvent dispersion energy contributions in dilute isotropic solutions, supplementing the method with an analysis of its sensitivity with respect to several parameters (or features of the solvation model) which are left free in the

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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