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July 1, 1989Journal of Computational Chemistry352 citations

Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

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FFFranca Maria FlorisJTJ. Tomasi

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Abstract

Abstract 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 general formulation. The method is a natural complement of the electrostatic solvation procedure described in preceding articles.

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Floris et al. (1989) studied this question.

synapsesocial.com/papers/6a075dc65589773960844f69https://doi.org/10.1002/jcc.540100504
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