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.
Keywords
SolvationSimple (philosophy)IsotropyComplement (music)Dispersion (optics)Implicit solvationStatistical physicsComputational chemistryChemistryPhysicsQuantum mechanicsMolecule
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Publication Info
- Year
- 1989
- Type
- article
- Volume
- 10
- Issue
- 5
- Pages
- 616-627
- Citations
- 348
- Access
- Closed
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Cite This
Franca Maria Floris,
J. Tomasi
(1989).
Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation.
Journal of Computational Chemistry
, 10
(5)
, 616-627.
https://doi.org/10.1002/jcc.540100504
Identifiers
- DOI
- 10.1002/jcc.540100504