Entries of Diedenhofen, Michael on the publication server

Number of items: 12.

2018

Klamt, Andreas and Diedenhofen, Michael (2018) A refined cavity construction algorithm for the conductor-like screening model. Journal of Computational Chemistry 39 (21), pp. 1648-1655. Fulltext not available.

Klamt, Andreas

and Diedenhofen, Michael (2015) Calculation of Solvation Free Energies with DCOSMO-RS. The Journal of Physical Chemistry A 119 (21), pp. 5439-5445. Fulltext not available.

Klamt, Andreas

, Reinisch, Jens, Eckert, Frank, Hellweg, Arnim and Diedenhofen, Michael (2012) Polarization charge densities provide a predictive quantification of hydrogen bond energies. Physical Chemistry, Chemical Physics (14), pp. 955-963.

Reinisch, Jens, Klamt, Andreas

and Diedenhofen, Michael (2012) Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set. Journal of Computer-Aided Molecular Design 26 (5), pp. 669-673. Fulltext not available.

Reinisch, Jens, Klamt, Andreas

, Eckert, Frank and Diedenhofen, Michael (2011) Prediction of the temperature dependence of a polyether–water mixture using COSMOtherm. Fluid Phase Equilibria 310 (1-2), pp. 7-10. Fulltext not available.

Klamt, Andreas

and Diedenhofen, Michael (2010) Blind prediction test of free energies of hydration with COSMO-RS. Journal of Computer-Aided Molecular Design 24 (4), pp. 357-360. Fulltext not available.

Klamt, Andreas

and Diedenhofen, Michael (2010) Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge. Journal of Computer-Aided Molecular Design 24 (6-7), pp. 621-625. Fulltext not available.

Eckert, Frank, Diedenhofen, Michael and Klamt, Andreas

(2010) Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach. Molecular Physics 108 (3-4), pp. 229-241. Fulltext not available.

Eckert, Frank, Leito, Ivo, Kaljurand, Ivari

, Kütt, Agnes, Klamt, Andreas

and Diedenhofen, Michael (2009) Prediction of acidity in acetonitrile solution with COSMO‐RS. Journal of Computational Chemistry 30 (5), pp. 799-810. Fulltext not available.

Klamt, Andreas

, Eckert, Frank and Diedenhofen, Michael (2009) Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds. The Journal of Physical Chemistry B 113 (14), pp. 4508-4510. Fulltext not available.

Wichmann, Karin, Diedenhofen, Michael and Klamt, Andreas

(2007) Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments. Journal of Chemical Information and Modeling 47 (1), pp. 228-233. Fulltext not available.

Diedenhofen, Michael, Klamt, Andreas

, Marsh, Kenneth and Schäfer, Ansgar (2007) Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids. Physical Chemistry Chemical Physics 9 (33), p. 4653. Fulltext not available.

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