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WIREs Comput Mol Sci
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The COSMO and COSMO‐RS solvation models

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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

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  • 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.]
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