White Papers

We have published a few papers on several subjects to provide additional information on our software. These documents will help you to learn more about the expectable results and possible applications of COSMOtherm, TURBOMOLE and the other products.

COSMOtherm / COSMO-RS:

Introductory presentation to COSMO-RS theory.
(COSMO-RS-Theory. pdf)

Examples and theory regarding solvent screening including a few experimental comparisons
(WP_Solvent_Screening_COSMOtherm.pdf)

Examples and methodology of Cocrystal Screening with COSMO-RS.
(WP_co_screening_hp.pdf)

Examples and methodology of using COSMO-RS to predict partitioning and gas solubility in polymers
(WP_solubility_in_polymers.pdf)

Calculation of Reduction/Oxidation Potentials with COSMO-RS.
(WP_redox_summary.pdf)

COSMO-RS applications for phase equilibria and separations.
(WP_PhaseEquilibria.pdf)

Quality evaluation and method comparison (DMol3, TZVP and TZVPD-FINE level) of the prediction of infinite dilution activity coefficients in ionic liquids.
(WP_IL_gamma_results.pdf)

Comparison of COSMOtherm to UNIFAC and COSMO-SAC on two sets of infinite dilution activity coefficients.
(WP_COSMOtherm_vs_UNIFAC_and_COSMO-SAC.pdf)

Comparison of COSMOtherm to COSMO-SAC and COSMO-RS(Ol) on selected example by J. Gmehling.
(WP_COSMOtherm_vs_COSMO-SAC_COSMO-RS(Ol).pdf)

Using COSMOtherm for property prediction in reactive solutions.
(WP_Property_Prediction_in_Reactive_Solutions.pdf)

COSMOquick

A short introduction to solute backfitting
(WP_SoluteBackFitting_COSMOquick.pdf)

COSMOconf

Examples to illustrate the relevance of conformations.
(Example_conformer_relevance.pdf)

COSMOsim3D / COSMOsar3D

Example for the predictivity of a COSMOsar3D based 3D-QSAR in comparison to other methods on the Sutherland data set.
(Example_Alignment_3D-QSAR.pdf)

Example for bioisoster screening with COSMOsim3D.
(Example_Bioisosteric_Pairs.pdf)

TURBOMOLE

Accelerating Hartree–Fock exchange calculation using the TURBOMOLE program system: different techniques for different purposes

(arxiv.org/abs/1610.07779)

Brick by Brick Computation of the Gibbs Free Energy of Reaction in Solution Using Quantum Chemistry and COSMO-RS

(arxiv.org/abs/1610.07370)