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COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

Klamt, Andreas ; Schwöbel, Johannes ; Huniar, Uwe ; Koch, Larissa ; Terzi, Selman ; Gaudin, Théophile



Zusammenfassung

During the past 20 years, the efficient combination of quantum chemical calculations with statistical thermodynamics by the COSMO-RS method has become an important alternative to force-field based simulations for the accurate prediction of free energies of molecules in liquid systems. While it was originally restricted to homogeneous liquids, it later has been extended to the prediction of the ...

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