Physical Chemistry Chemical Physics · 2000 · 704 citations · 19 references
Natural SciencesChemistryPhysicsCatalysisComputational ChemistryThermodynamicsAb Initio MethodsCatalysis ModelingComputational Quantum MechanicsPhase EquilibriaSolvation ModelingSolvation TheoryBinary Phase DiagramsBinary Phase EquilibriaHomogeneous Catalysis MechanismsQuantum Chemical ModelingQuantum Chemistry Of CatalysisQuantum Mechanical Solvation ModelsThermodynamic AnalysisThermodynamic Modeling
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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