Klamt, Andreas (2018) The COSMO and COSMO-RS solvation models. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 8 (1): e1338. ISSN 1759-0876, 1759-0884
Full text not available from this repository. (Request a copy)Abstract
The conductor-like screening model COSMO, a variant of the dielectric continuum solvation models, has become very popular due to its algorithmic simplicity, numerical stability, and its great insensitivity with respect to outlying charge errors. The advanced model COSMO-RS, i.e., COSMO for realistic solvation, is a statistical thermodynamics theory based on COSMO polarization charge densities, which overcomes many of the limitations and theoretical shortcomings of dielectric continuum models. Due to its ability to treat mixtures at variable temperatures, it has become very popular in chemical engineering and in wide areas of physical and medicinal chemistry. COSMO-RS may currently be considered the most accurate model for the prediction of solvation energies. This article provides a short description of the basic concepts of both models, of the differences with other solvation models, and of their application areas. Finally, Direct-COSMO-RS, a recent direct integration of the COSMO-RS concept into quantum chemical calculations, is briefly described. (C) 2017 Wiley Periodicals, Inc.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | WATER DISTRIBUTION COEFFICIENTS; SCREENING MODEL; REAL SOLVENTS; PARTITION-COEFFICIENTS; LIQUID-MIXTURES; GIBBS ENERGY; PREDICTION; CHARGE; PHASE; THERMODYNAMICS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Petra Gürster |
| Date Deposited: | 23 Jun 2020 12:31 |
| Last Modified: | 23 Jun 2020 12:31 |
| URI: | https://pred.uni-regensburg.de/id/eprint/15491 |
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