Publications by authors named "Andreas Klamt"

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Andreas Klamt

J Chem Phys· August 2021

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COSMO-RS based predictions for the SAMPL6 logP challenge.
Christoph Loschen, Jens Reinisch, Andreas Klamt

J Comput Aided Mol Des· April 2020

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COSMO Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence.
Johannes A H Schwöbel, Andrea Ebert, Kai Bittermann, Uwe Huniar, Kai-Uwe Goss, Andreas Klamt

J Phys Chem B· April 2020

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Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods.
David van der Spoel, Sergio Manzetti, Haiyang Zhang, Andreas Klamt

ACS Omega· August 2019

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COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS.
Andreas Klamt, Johannes Schwöbel, Uwe Huniar, Larissa Koch, Selman Terzi

Phys Chem Chem Phys· May 2019

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Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsions.
Maximilian Hahn, Sebastian Krickl, Thomas Buchecker, Gašper Jošt, Didier Touraud, Andreas Klamt

Phys Chem Chem Phys· April 2019

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A refined cavity construction algorithm for the conductor-like screening model.
Andreas Klamt, Michael Diedenhofen

J Comput Chem· August 2018

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Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
Andreas Klamt, Frank Eckert, Jens Reinisch, Karin Wichmann

J Comput Aided Mol Des· November 2016

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Computational Screening of Drug Solvates.
Christoph Loschen, Andreas Klamt

Pharm Res· November 2016

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Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering.
Christoph Loschen, Andreas Klamt

J Pharm Pharmacol· June 2015

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Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility.
Martin Presselt, Wim Dehaen, Wouter Maes, Andreas Klamt, Todd Martínez

Phys Chem Chem Phys· June 2015

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Calculation of solvation free energies with DCOSMO-RS.
Andreas Klamt, Michael Diedenhofen

J Phys Chem A· May 2015

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Prediction of Phospholipid-Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic.
Kai Bittermann, Simon Spycher, Satoshi Endo, Larissa Pohler, Uwe Huniar, Andreas Klamt

J Phys Chem B· December 2014

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Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.
Jens Reinisch, Andreas Klamt

J Comput Aided Mol Des· March 2014

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Comment on "Computational studies on organic reactivity in ionic liquids" by C. Chiappe and C. S. Pomelli, Phys. Chem. Chem. Phys., 2013, 15, 412.
Andreas Klamt, Stephan Schenk, Peter Deglmann, Jose Palomar Herrero

Phys Chem Chem Phys· July 2013

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Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities.
Andreas Klamt, Jens Reinisch, Frank Eckert, Jérôme Graton, Jean-Yves Le Questel

Phys Chem Chem Phys· May 2013

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Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS.
Manuel Renz, Martin Kess, Michael Diedenhofen, Andreas Klamt, Martin Kaupp

J Chem Theory Comput· November 2012

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Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation.
Yuriy A Abramov, Christoph Loschen, Andreas Klamt

J Pharm Sci· October 2012

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COSMOsim3D: 3D-similarity and alignment based on COSMO polarization charge densities.
Michael Thormann, Andreas Klamt, Karin Wichmann

J Chem Inf Model· August 2012

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COSMOsar3D: molecular field analysis based on local COSMO σ-profiles.
Andreas Klamt, Michael Thormann, Karin Wichmann, Paolo Tosco

J Chem Inf Model· August 2012

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Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.
Jens Reinisch, Andreas Klamt, Michael Diedenhofen

J Comput Aided Mol Des· May 2012

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Polarization charge densities provide a predictive quantification of hydrogen bond energies.
Andreas Klamt, Jens Reinisch, Frank Eckert, Arnim Hellweg, Michael Diedenhofen

Phys Chem Chem Phys· January 2012

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Ionic liquids: predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution.
Chul-Woong Cho, Ulrich Preiss, Christian Jungnickel, Stefan Stolte, Jürgen Arning, Andreas Klamt

J Phys Chem B· May 2011

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Comment on the correct use of continuum solvent models.
Junming Ho, Andreas Klamt, Michelle L Coote

J Phys Chem A· December 2010

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Blind prediction test of free energies of hydration with COSMO-RS.
Andreas Klamt, Michael Diedenhofen

J Comput Aided Mol Des· April 2010

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