COSMO-RS based predictions for the SAMPL6 logP challenge
Loschen, Christoph, Reinisch, Jens, Klamt, Andreas
Published in Journal of computer-aided molecular design (01.04.2020)
Published in Journal of computer-aided molecular design (01.04.2020)
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Journal Article
COSMO-RS predictions of logP in the SAMPL7 blind challenge
Warnau, Judith, Wichmann, Karin, Reinisch, Jens
Published in Journal of computer-aided molecular design (01.07.2021)
Published in Journal of computer-aided molecular design (01.07.2021)
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Journal Article
Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS
Reinisch, Jens, Klamt, Andreas
Published in Industrial & engineering chemistry research (30.12.2015)
Published in Industrial & engineering chemistry research (30.12.2015)
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Journal Article
Correction to “Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS”
Reinisch, Jens, Klamt, Andreas
Published in Industrial & engineering chemistry research (04.05.2016)
Published in Industrial & engineering chemistry research (04.05.2016)
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Journal Article
Benchmarking Different QM Levels for Usage with COSMO-RS
Reinisch, Jens, Diedenhofen, Michael, Wilcken, Rainer, Udvarhelyi, Anikó, Glöß, Andreas
Published in Journal of chemical information and modeling (25.11.2019)
Published in Journal of chemical information and modeling (25.11.2019)
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Journal Article
Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set
Reinisch, Jens, Klamt, Andreas, Diedenhofen, Michael
Published in Journal of computer-aided molecular design (01.05.2012)
Published in Journal of computer-aided molecular design (01.05.2012)
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Journal Article
Prediction of the temperature dependence of a polyether–water mixture using COSMOtherm
Reinisch, Jens, Klamt, Andreas, Eckert, Frank, Diedenhofen, Michael
Published in Fluid phase equilibria (25.11.2011)
Published in Fluid phase equilibria (25.11.2011)
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Journal Article
Polarization charge densities provide a predictive quantification of hydrogen bond energiesElectronic supporting information available: Table of the COSMO radii (SI1) and the complete table of the data for the 2465 hydrogen bond complexes, and an algorithm to generate the vdW-distance HB clusters. All structures used in the study are supplied in xyz format in a separate zip file. See DOI: 10.1039/c1cp22640a
Klamt, Andreas, Reinisch, Jens, Eckert, Frank, Hellweg, Arnim, Diedenhofen, Michael
Year of Publication 08.12.2011
Year of Publication 08.12.2011
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Journal Article
Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densitiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp44611e
Klamt, Andreas, Reinisch, Jens, Eckert, Frank, Graton, Jérôme, Le Questel, Jean-Yves
Year of Publication 24.04.2013
Year of Publication 24.04.2013
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Journal Article