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COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
Physical Chemistry Chemical Physics · 2000 · Vol. 2(10) · pp. 2187–2193
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.
Catalysis and Oxidation ReactionsSpectroscopy and Quantum Chemical StudiesZeolite Catalysis and SynthesisExtension (predicate logic)QuantumCode (set theory)Binary numberQuantum chemicalCOSMO-RSComputer scienceSolvationHomogeneousTautomer
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