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Publikationen von Klamt, Andreas
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Anzahl der Einträge: 17.
2020
Loschen, Christoph, Reinisch, Jens und Klamt, Andreas
(2020)
COSMO-RS based predictions for the SAMPL6 logP challenge.
Journal of Computer-Aided Molecular Design 34 (4), S. 385-392.
Volltext nicht vorhanden.
Schwöbel, Johannes A. H., Ebert, Andrea 
, Bittermann, Kai, Huniar, Uwe, Goss, Kai-Uwe und Klamt, Andreas
(2020)
COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence.
The Journal of Physical Chemistry B 124 (16), S. 3343-3354.
Volltext nicht vorhanden.
, Bittermann, Kai, Huniar, Uwe, Goss, Kai-Uwe und Klamt, Andreas
(2020)
COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence.
The Journal of Physical Chemistry B 124 (16), S. 3343-3354.
Volltext nicht vorhanden.
2019
Hahn, Maximilian, Krickl, Sebastian, Buchecker, Thomas, Jost, Gasper, Touraud, Didier, Bauduin, Pierre , Pfitzner, Arno , Klamt, Andreas und Kunz, Werner
(2019)
Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsions.
Physical Chemistry Chemical Physics 21 (15), S. 8054-8066.
Volltext nicht vorhanden.
, Pfitzner, Arno , Klamt, Andreas und Kunz, Werner
(2019)
Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsions.
Physical Chemistry Chemical Physics 21 (15), S. 8054-8066.
Volltext nicht vorhanden.
Hahn, Maximilian, Krickl, Sebastian, Buchecker, Thomas, Jost, Gasper, Touraud, Didier, Bauduin, Pierre , Pfitzner, Arno , Klamt, Andreas und Kunz, Werner
(2019)
Ab-initio prediction of structuring / mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsions.
Phys. Chem. Chem. Phys. 31 (3), S. 8054-8066.
Klamt, Andreas , Schwöbel, Johannes, Huniar, Uwe, Koch, Larissa, Terzi, Selman und Gaudin, Théophile
(2019)
COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS.
Physical Chemistry Chemical Physics 21 (18), S. 9225-9238.
Volltext nicht vorhanden.
, Schwöbel, Johannes, Huniar, Uwe, Koch, Larissa, Terzi, Selman und Gaudin, Théophile
(2019)
COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS.
Physical Chemistry Chemical Physics 21 (18), S. 9225-9238.
Volltext nicht vorhanden.
van der Spoel, David , Manzetti, Sergio , Zhang, Haiyang und Klamt, Andreas
(2019)
Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods.
ACS Omega 4 (9), S. 13772-13781.
Volltext nicht vorhanden.
, Manzetti, Sergio , Zhang, Haiyang und Klamt, Andreas
(2019)
Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods.
ACS Omega 4 (9), S. 13772-13781.
Volltext nicht vorhanden.
2018
Klamt, Andreas und Diedenhofen, Michael
(2018)
A refined cavity construction algorithm for the conductor-like screening model.
Journal of Computational Chemistry 39 (21), S. 1648-1655.
Volltext nicht vorhanden.
Loschen, Christoph und Klamt, Andreas
(2018)
Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics.
Crystal Growth & Design 18 (9), S. 5600-5608.
Volltext nicht vorhanden.
(2018)
Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics.
Crystal Growth & Design 18 (9), S. 5600-5608.
Volltext nicht vorhanden.
2017
Schwöbel, Johannes A. H., Preißinger, Markus , Brüggemann, Dieter und Klamt, Andreas
(2017)
High-Throughput Screening of Working Fluids for the Organic Rankine Cycle (ORC) Based on Conductor-like Screening Model for Realistic Solvation (COSMO-RS) and Thermodynamic Process Simulations.
Industrial & Engineering Chemistry Research 56 (3), S. 788-798.
Volltext nicht vorhanden.
, Brüggemann, Dieter und Klamt, Andreas
(2017)
High-Throughput Screening of Working Fluids for the Organic Rankine Cycle (ORC) Based on Conductor-like Screening Model for Realistic Solvation (COSMO-RS) and Thermodynamic Process Simulations.
Industrial & Engineering Chemistry Research 56 (3), S. 788-798.
Volltext nicht vorhanden.
Preißinger, Markus , Schwöbel, Johannes A. H., Klamt, Andreas und Brüggemann, Dieter
(2017)
Multi-criteria evaluation of several million working fluids for waste heat recovery by means of Organic Rankine Cycle in passenger cars and heavy-duty trucks.
Applied Energy 206, S. 887-899.
Volltext nicht vorhanden.
, Schwöbel, Johannes A. H., Klamt, Andreas und Brüggemann, Dieter
(2017)
Multi-criteria evaluation of several million working fluids for waste heat recovery by means of Organic Rankine Cycle in passenger cars and heavy-duty trucks.
Applied Energy 206, S. 887-899.
Volltext nicht vorhanden.
2016
Klamt, Andreas
(2016)
COSMO-RS for aqueous solvation and interfaces.
Fluid Phase Equilibria 407, S. 152-158.
Volltext nicht vorhanden.
(2016)
COSMO-RS for aqueous solvation and interfaces.
Fluid Phase Equilibria 407, S. 152-158.
Volltext nicht vorhanden.
Loschen, Christoph und Klamt, Andreas
(2016)
Computational Screening of Drug Solvates.
Pharmaceutical Research 33 (11), S. 2794-2804.
Volltext nicht vorhanden.
Klamt, Andreas, Eckert, Frank, Reinisch, Jens und Wichmann, Karin
(2016)
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
Journal of Computer-Aided Molecular Design 30 (11), S. 959-967.
Volltext nicht vorhanden.
2015
Presselt, Martin, Dehaen, Wim, Maes, Wouter, Klamt, Andreas, Martinez, Todd, Beenken, Wichard J. D. und Kruk, Mikalai
(2015)
Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility.
Phys.Chem.Chem.Phys. 17, S. 14096-14106.
2013
Klamt, Andreas, Schenk, Stephan, Deglmann, Peter und Palomar Herrero, Jose
(2013)
Comment on “Computational studies on organic reactivity in ionic liquids” by C. Chiappe and C. S. Pomelli, Phys. Chem. Chem. Phys., 2013, 15, 412.
Physical Chemistry Chemical Physics 15, S. 11139-11140.
Klamt, Andreas, Reinisch, Jens, Eckert, Frank, Graton, J. und Le Questel, J.-Y.
(2013)
Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities.
Physical Chemistry Chemical Physics 15, S. 7147-7154.
2012
Klamt, Andreas, Reinisch, Jens, Eckert, Frank, Hellweg, Arnim und Diedenhofen, Michael
(2012)
Polarization charge densities provide a predictive quantification of hydrogen bond energies.
Physical Chemistry, Chemical Physics (14), S. 955-963.
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