Berechnung
umweltrelevanter thermodynamischer Stoffeigenschaften aus der Molekülstruktur -
Parametrisierung des quantenchemischen COSMO-RS-Modells für das semiempirische AM1-Verfahren
(download PDF)
COSMO-RS is distributed by Dassault Systemes
COSMO-RS related articles:
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Klamt, A; Schüürmann, G: COSMO: A New Approach to Dielectric
Screening in Solvents with Explicit Expression for the Screening Energy
and its Gradient.
J. Chem. Soc. Perkin Trans 2 (1993), 799.
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Klamt, A : Conductor-like Screening Model for Real Solvents. A New Approach
to the Quantitative Calculation of Solvation Phenomena.
J. Phys. Chem.(1995) 99, 2224-2235
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Klamt, A; Jonas, V; Bürger, T; Lohrenz, J: Refinement and Parametrization
of COSMO-RS.
J. Phys. Chem. (1998) 102, 5074-5085