COSMO-RS

About: COSMO-RS is a research topic. Over the lifetime, 474 publications have been published within this topic receiving 19067 citations.

Refinement and Parametrization of COSMO-RS

Abstract: The continuum solvation model COSMO and its extension beyond the dielectric approximation (COSMO-RS) have been carefully parametrized in order to optimally reproduce 642 data points for a variety of properties, i.e., ΔG of hydration, vapor pressure, and the partition coefficients for octanol/water, benzene/water, hexane/water, and diethyl ether/water. Two hundred seventeen small to medium sized neutral molecules, covering most of the chemical functionality of the elements H, C, N, O, and Cl, have been considered. An overall accuracy of 0.4 (rms) kcal/mol for chemical potential differences, corresponding to a factor of 2 in the equilibrium constants under consideration, has been achieved. This was using only a single radius and one dispersion constant per element and a total number of eight COSMO-RS inherent parameters. Most of these parameters were close to their theoretical estimate. The optimized cavity radii agreed well with the widely accepted rule of 120% of van der Waals radii. The whole parametriza...

Fast solvent screening via quantum chemistry: COSMO‐RS approach

Abstract: COSMO-RS, a general and fast methodology for the a priori prediction of thermophysical data of liquids is presented. It is based on cheap unimolecular quantum chemical calculations, which, combined with exact statistical thermodynamics, provide the information necessary for the evaluation of molecular interactions in liquids. COSMO-RS is an alternative to structure interpolating group contribution methods. The method is independent of experimental data and generally applicable. A methodological comparison with group contribution methods is given. The applicability of the COSMO-RS method to the goal of solvent screening is demonstrated at various examples of vapor–liquid-, liquid–liquid-, solid–liquid-equilibria and vapor-pressure predictions.

The COSMO and COSMO-RS solvation models

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. For further resources related to this article, please visit the WIREs website.

COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

Abstract: The most recent algorithmic enhancements of the COSMO solvation model are presented and the implementation in the TURBOMOLE program package is described. Three demonstrative applications covering homogeneous catalysis, tautomeric equilibria, and binary phase diagrams show the efficiency and general applicability of the approach. Especially when combined with the COSMO-RS extension, the method very reliably predicts thermodynamic properties of liquid mixtures.