1990-1999: COSMOtherm & COSMO-RS publications Return to Index
Refinement and Parametrization of COSMO-RS
A Klamt, V Jonas, T Bürger, JCW Lohrenz - J. Phys. Chem. A, J. Phys. Chem. A,102 (26), 5074 -5085, 1998. DOI: jp980017s S1089-5639(98)00017-6
This paper presents the first quantitave parameterization of COSMO-RS based on DFT/COSMO calculations. It discusses the development and parameterization of COSMO-RS to reproduce delta-G of hydration, vapor pressure, and partition coefficients, etc.
This is the original publication of COSMO-RS. It discusses the original idea of the a priori method, COSMO-RS, for predicting thermodynamic properties in solution and describes preliminary results from an implementation using AM1/COSMO calculations.