Items where Author is "Diedenhofen, Michael"

Article

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. ISSN 0192-8651, 1096-987X

Klamt, Andreas and Diedenhofen, Michael (2015) Calculation of Solvation Free Energies with DCOSMO-RS. JOURNAL OF PHYSICAL CHEMISTRY A, 119 (21). pp. 5439-5445. ISSN 1089-5639

Klamt, Andreas and Reinisch, Jens and Eckert, Frank and Hellweg, Arnim and Diedenhofen, Michael (2012) Polarization charge densities provide a predictive quantification of hydrogen bond energies. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2). pp. 955-963. ISSN 1463-9076, 1463-9084

Reinisch, Jens and 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. ISSN 0920-654X

Reinisch, Jens and Klamt, Andreas and 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. ISSN 0378-3812

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. ISSN 0920-654X

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. ISSN 0920-654X

Eckert, Frank and Diedenhofen, Michael and Klamt, Andreas (2010) Towards a first principles prediction of pK(a): COSMO-RS and the cluster-continuum approach. MOLECULAR PHYSICS, 108 (3-4). pp. 229-241. ISSN 0026-8976

Eckert, Frank and Leito, Ivo and Kaljurand, Ivari and Kuett, Agnes and Klamt, Andreas and Diedenhofen, Michael (2009) Prediction of Acidity in Acetonitrile Solution with COSMO-RS. JOURNAL OF COMPUTATIONAL CHEMISTRY, 30 (5). pp. 799-810. ISSN 0192-8651

Klamt, Andreas and Eckert, Frank and Diedenhofen, Michael (2009) Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (14). pp. 4508-4510. ISSN 1520-6106

Wichmann, Karin and Diedenhofen, Michael and Klamt, Andreas (2007) Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 47 (1). pp. 228-233. ISSN 1549-9596

Diedenhofen, Michael and Klamt, Andreas and Marsh, Kenneth and Schaefer, 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). pp. 4653-4656. ISSN 1463-9076