The COSMO and COSMO‐RS solvation models,Wiley Interdisciplinary Reviews: Computational Molecular Science

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The COSMO and COSMO‐RS solvation models
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2017-09-28 , DOI: 10.1002/wcms.1338
Andreas Klamt _{1,

2}

Affiliation

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

中文翻译：

COSMO和COSMO‐RS溶剂化模型

类似于导体的屏蔽模型COSMO是介电连续介质溶剂化模型的一种变体，由于其算法简单，数值稳定性以及对外部电荷误差的高度不敏感性而变得非常流行。先进模型COSMO-RS，即用于实际溶剂化的COSMO，是基于COSMO极化电荷密度的统计热力学理论，它克服了介电连续体模型的许多局限性和理论缺陷。由于它具有在可变温度下处理混合物的能力，因此在化学工程以及物理和药物化学的广泛领域中非常流行。COSMO-RS当前可能被认为是预测溶剂化能的最准确模型。本文简要介绍了这两种模型的基本概念，与其他溶剂化模型的差异及其应用领域。最后，简要介绍了Direct-COSMO-RS，这是COSMO-RS概念最近直接集成到量子化学计算中。电线计算科学2018，8：e1338。doi：10.1002 / wcms.1338

更新日期：2017-09-28

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