This Title All WIREs
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 25.113

The COSMO and COSMO‐RS solvation models

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

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. WIREs Comput Mol Sci 2018, 8:e1338. doi: 10.1002/wcms.1338 This article is categorized under: Structure and Mechanism > Computational Materials Science
σ surface, σ profiles, and σ potentials visualized within the COSMOtherm graphical user interface for the case of a log P(octanol–water) calculation of bromouracil and aspirin. [Sidebar: Multiple conformations: If a compound X has more than one relevant conformation, e.g., a less polar conformation with intramolecular hydrogen bond and another, more polar conformation without intramolecular hydrogen bond, it is often important to take into account the population of the different conformations, which may change drastically when switching from polar to nonpolar or aprotic solvents. Based on the COSMO files for the relevant conformations, Eq. provides us with the chemical potential of each individual conformation. The chemical potential of a species X can then be evaluated from the conformational partition function. Please note that only the COSMOtherm implementation of COSMO‐RS allows for such self‐consistent treatment of conformations.]
[ Normal View | Magnified View ]

Related Articles

Honoring Walter Thiel
Top Ten WCMS Articles

Browse by Topic

Structure and Mechanism > Computational Materials Science

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts