The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation
Abstract
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). The analysis is addressed to compare the relative importance of the various components of the dispersion energy (n = 6, 8, 10) and of the repulsion term, to compare several molecular indicators (molecular surface and volume, number of electrons) which may be put in relation to the dispersion‐repulsion energy, and to define simplified computational strategies. The numerical examples refer to saturated hydrocarbons in water, treated with the homogeneous approximation of the distribution function which for this type of solution appears to be acceptable.
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Citations
Cites
Hermann, R. B. (1972) · The Journal of Physical Chemistry · doi:10.1021/j100663a023 · Cited by 700
Cited by
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
Cossi, M., Barone, V., Cammi, R., & Tomasi, J. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00349-1 · Cited by 3,440
Self-citationMennucci, B. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.1086 · Cited by 1,051
Wagoner, J. A., & Baker, N. A. (2006) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0600118103 · Cited by 310
Metadata
- Authors
- Floris, F. M., Tomasi, J., & Ahuir, J. L. P.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1991-09
- Volume
- 12
- Issue
- 7
- Pages
- 784-791
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2139132850
- Cited by
- 316
- References
- 1
- FWCI
- 3.43
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation. https://app.cochat.ai/papers/10.1002/jcc.540120703
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- Floris, F. M., Tomasi, J., & Ahuir, J. L. P. (1991). Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540120703
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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