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Issue 10, 2000
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COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

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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.

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Publication details

The article was received on 06 Jan 2000, accepted on 24 Mar 2000 and first published on 02 May 2000


Article type: Paper
DOI: 10.1039/B000184H
Phys. Chem. Chem. Phys., 2000,2, 2187-2193

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    COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

    A. Schäfer, A. Klamt, D. Sattel, J. C. W. Lohrenz and F. Eckert, Phys. Chem. Chem. Phys., 2000, 2, 2187
    DOI: 10.1039/B000184H

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