期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 2, 期 10, 页码 2187-2193出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b000184h
关键词
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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.
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