Benchmarking Different QM Levels for Usage with COSMO-RS

Reinisch, J; Diedenhofen, M; Wilcken, R; Udvarhelyi, A; Gloss, A

Reinisch, J (reprint author), COSMOlogic GmbH & Co KG, Dassault Syst, Imbacher Weg 46, D-51379 Leverkusen, Germany.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019; 59 (11): 4806

Abstract

The COSMO-RS method is an established method for the prediction of fluid phase properties such as activity coefficients, liquid-liquid equilibria, and......

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