Andreas Klamt

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The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field-based molecular simulation methods on one side and group contribution methods on the other. Through its unique combination of a quantum(More)
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for realistic solvation simulations, has been used for the prediction of base pK(a) constants. For a variety of 43 organic bases the directly calculated values of the free energies of dissociation in water showed(More)
OBJECTIVES The fact that novel drug candidates are becoming increasingly insoluble is a major problem of current drug development. Computational tools may address this issue by screening for suitable solvents or by identifying potential novel cocrystal formers that increase bioavailability. In contrast to other more specialized methods, the fluid phase(More)
The conductor-like screening model (COSMO) was used to investigate the solvent influence on electronic g-values of organic radicals. The previously studied diphenyl nitric oxide and di-tert-butyl nitric oxide radicals were taken as test cases. The calculations employed spin-unrestricted density functional theory and the BP and B3LYP density functionals. The(More)
A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation(More)
Two sets of molecular descriptors, the five experimental Abraham, and the five COSMOments of Klamt's COSMO-RS, have been compared for a data set of 470 compounds. Both sets are considered as almost complete sets of LFER. The two sets of descriptors are shown to exhibit a large overlap as far as their chemical content. The chemical information however is(More)
The COSMO-RS (Continuum Solvation Model for Real Solvents) method has proven its broad applicability for the accurate prediction of thermodynamic, environmental, or physiological properties. On the basis of quantum chemical calculations with COSMO, COSMO-RS calculations were unavoidably restricted to small- to medium-sized compound sets, because of the time(More)
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with COSMO-RS, a statistical thermodynamics treatment of surface interactions, simulations, has been used for the direct, blind prediction of free energies of hydration within the SAMPL challenge. Straight application of the latest version of the COSMOtherm(More)
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for more realistic solvation (RS) simulations, has been used for the direct prediction of pKa constants of a large variety of 64 organic and inorganic acids. A highly significant correlation of r(2) = 0.984 with a(More)
Using a general theory for partition coefficients based on a quantum chemically derived conductor-like screening model for real solvents sigma-moment descriptors, the logarithmic soil sorption coefficients log K(oc) of a database of 440 compounds has been successfully correlated, achieving a standard deviation (root-means-squared [RMS]) of 0.62 log-units on(More)