A. Klamt

发表

COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

A. Klamt, G. Schüürmann, 1993 .

COSMOmic: a mechanistic approach to the calculation of membrane-water partition coefficients and internal distributions within membranes and micelles.

Andreas Klamt, Jörg Keldenich, Uwe Huniar, 2008, The journal of physical chemistry. B.

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

Markus Preißinger, Dieter Brüggemann, Andreas Klamt, 2017 .

First Principles Implementation of Solvent Effects Without Outlying Charge Error

A. Klamt, K. Baldridge, 1997 .

Refinement and Parametrization of COSMO-RS

A. Klamt, V. Jonas, A. Bürger, 1998 .

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

F. J. Luque, J. Tomasi, M. Orozco, 2009, Accounts of chemical research.

Comment on the correct use of continuum solvent models.

A. Klamt, M. Coote, Junming Ho, 2010, The journal of physical chemistry. A.

The COSMO and COSMO‐RS solvation models

A. Klamt, 2011 .

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena

A. Klamt, 1995 .

COSMO-RS as a tool for property prediction of IL mixtures—A review

A. Klamt, M. Diedenhofen, 2010 .

First-Principles Prediction of Liquid/Liquid Interfacial Tension.

M. Andersson, A. Klamt, S. Stipp, 2014, Journal of chemical theory and computation.

Fast solvent screening via quantum chemistry: COSMO‐RS approach

A. Klamt, F. Eckert, 2002 .

COSMO-RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures.

A. Klamt, W. Arlt, F. Eckert, 2010, Annual review of chemical and biomolecular engineering.

COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids

A. Klamt, F. Eckert, 2000 .

Estimation of gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital calculations

Andreas Klamt, A. Klamt, 1993 .

Estimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations

Andreas Klamt, A. Klamt, 1996 .

First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale.

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2003, The journal of physical chemistry. A.

Prediction of the free energy of hydration of a challenging set of pesticide-like compounds.

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2009, The journal of physical chemistry. B.

Roughness and topology of ultra-hydrophobic surfaces

A Klamt, Johan Kijlstra, A. Klamt, 2002 .

Challenge of Drug Solubility Prediction

Brian J. Smith, A. Klamt, 2007 .

Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions

A. Klamt, V. N. Emel’yanenko, Sergey P. Verevkin and, 2007 .

Mechanistic skin penetration model by the COSMOperm method: Routes of permeation, vehicle effects and skin variations in the healthy and compromised skin

J. Schwöbel, A. Klamt, 2019, Computational Toxicology.

COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

Andreas Klamt, Frank Eckert, Ansgar Schäfer, 2000 .

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

Andreas Klamt, Jan W. Andzelm, A. Klamt, 1995 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

COSMO‐RS as a Predictive Tool for Lipophilicity

A. Klamt, C. Wittekindt, 2009 .

Room temperature ionic liquids as replacements for conventional solvents – A review

A. Klamt, K. Marsh, A. Deev, 2002 .

Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities.

A. Klamt, F. Eckert, J. Graton, 2013, Physical chemistry chemical physics : PCCP.

COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents

A. Klamt, Christoph Loschen, 2012 .

Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility.

T. Martínez, W. Dehaen, W. Maes, 2015, Physical chemistry chemical physics : PCCP.

The COSMO and COSMO‐RS solvation models

A. Klamt, 2018 .

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

D. van der Spoel, A. Klamt, H. Zhang, 2019, ACS omega.

Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation.

A. Klamt, Y. Abramov, Christoph Loschen, 2012, Journal of pharmaceutical sciences.

Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsions.

A. Klamt, W. Kunz, A. Pfitzner, 2019, Physical Chemistry, Chemical Physics - PCCP.

COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS.

T. Gaudin, J. Schwöbel, A. Klamt, 2018, Physical chemistry chemical physics : PCCP.

Computational Screening of Drug Solvates

A. Klamt, Christoph Loschen, 2016, Pharmaceutical Research.

Comment on “Towards the development of theoretically correct liquid activity coefficient models”

A. Klamt, Ross Taylor, G. Krooshof, 2009 .

Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS.

M. Renz, A. Klamt, M. Kaupp, 2012, Journal of chemical theory and computation.

Prediction of acidity in acetonitrile solution with COSMO‐RS

Ivo Leito, Andreas Klamt, Frank Eckert, 2009, J. Comput. Chem..

Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).

Frank Neese, Andreas Klamt, Michael Diedenhofen, 2006, The journal of physical chemistry. A.

Probing carboxylate Gibbs transfer energies via liquid|liquid transfer at triple phase boundary electrodes: ion-transfer voltammetry versus COSMO-RS predictions.

F. Marken, A. Klamt, M. Opallo, 2008, Physical chemistry chemical physics : PCCP.

Treatment of the outlying charge in continuum solvation models

Andreas Klamt, Volker Jonas, A. Klamt, 1996 .

Quantum‐mechanical calculations for hydrogen in niobium and tantalum. II. Diffusion coefficients

A. Klamt, H. Teichler, 1986 .

Calculation of solvation free energies with DCOSMO-RS.

A. Klamt, M. Diedenhofen, 2015, The journal of physical chemistry. A.

Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS†

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2003 .

Towards a first principles prediction of pK a: COSMO-RS and the cluster-continuum approach

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2010 .

Ionic liquids: predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution.

Chul-Woong Cho, S. Stolte, A. Klamt, 2011, The journal of physical chemistry. B.

Solubility of sodium diclofenac in different solvents

A. Klamt, L. Žilnik, F. Vrečer, 2007 .

Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS

A. Klamt, Christoph Loschen, 2014 .

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Consideration of dimerization for property prediction with COSMO-RS-DARE

A. Klamt, H. Klein, F. Eckert, 2014 .

Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS

Thorsten Bürger, Andreas Klamt, Martin Hornig, 2002, J. Comput. Chem..

COSMO-RS based predictions for the SAMPL6 logP challenge

Andreas Klamt, Christoph Loschen, Jens Reinisch, 2019, Journal of Computer-Aided Molecular Design.

New Developments in Prediction of Solid‐State Solubility and Cocrystallization Using COSMO‐RS Theory

Andreas Klamt, A. Klamt, Christoph Loschen, 2016 .

Erratum to “COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids” [Fluid Phase Equilib. 172 (2000) 43–72]

Andreas Klamt, Frank Eckert, A. Klamt, 2003 .

COSMOSPACE: Alternative to conventional activity‐coefficient models

Andreas Klamt, Ross Taylor, Gerard J.P. Krooshof, 2002 .

COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics

Andreas Klamt, A. Klamt, 2005 .

Quantitative theory of hydrogen diffusion in niobium and tantalum

A. Klamt, H. Teichler, 1985 .

A refined cavity construction algorithm for the conductor‐like screening model

Andreas Klamt, Michael Diedenhofen, A. Klamt, 2018, J. Comput. Chem..

Prediction of aliphatic and aromatic oil-water interfacial tension at temperatures >100 °C using COSMO-RS

M. Andersson, A. Klamt, F. Eckert, 2017, Fluid Phase Equilibria.

Accurate prediction of basicity in aqueous solution with COSMO‐RS

Andreas Klamt, Frank Eckert, A. Klamt, 2006, J. Comput. Chem..

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach.

A Klamt, C Moya, J Palomar, 2015, Journal of chemical theory and computation.

Tight-binding polarons. I. A new variational approach to the molecular-crystal model

A. Klamt, 1988 .

COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions, and its pH Dependence.

J. Schwöbel, A. Klamt, U. Huniar, 2020, The journal of physical chemistry. B.

Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

Andreas Klamt, Jens Reinisch, A. Klamt, 2014, Journal of Computer-Aided Molecular Design.

Prediction of Phospholipid-Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic.

S. Spycher, A. Klamt, U. Huniar, 2014, The journal of physical chemistry. B.

Polarization charge densities provide a predictive quantification of hydrogen bond energies.

Andreas Klamt, Arnim Hellweg, Frank Eckert, 2012, Physical chemistry chemical physics : PCCP.

Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering

A. Klamt, Christoph Loschen, 2015, The Journal of pharmacy and pharmacology.

Prediction or partition coefficients and activity coefficients of two branched compounds using COSMOtherm

A. Klamt, M. Diedenhofen, F. Eckert, 2009 .

COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles

Andreas Klamt, Michael Thormann, Paolo Tosco, 2012, J. Chem. Inf. Model..

COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities

Andreas Klamt, Michael Thormann, Karin Wichmann, 2012, J. Chem. Inf. Model..

Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm

A. Klamt, F. Eckert, 2007 .

Prediction of halocarbon thermodynamics with COSMO-RS

A. Klamt, F. Eckert, 2003 .

Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS

Andreas Klamt, A. Klamt, 2003 .

A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt

Andreas Klamt, Michael H. Abraham, Frank Eckert, 2002, J. Chem. Inf. Comput. Sci..

COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry

Andreas Klamt, Martin Hornig, A. Klamt, 2005, J. Chem. Inf. Model..

COSMO-RS: A novel view to physiological solvation and partition questions

Andreas Klamt, Martin Hornig, Frank Eckert, 2001, J. Comput. Aided Mol. Des..

Calculation of UV/Vis Spectra in Solution

Andreas Klamt, A. Klamt, 1996 .

Vapor–liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods

A. Klamt, D. Geanǎ, D. Constantinescu, 2005 .

Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)

Andreas Klamt, Thomas Müller, Hans Lischka, 2004 .

New Molecular Descriptors to Identify Surfactants and Solubilizers from Electron Density Distributions

T. Gaudin, A. Klamt, I. Pezron, 2018 .

COSMOsim: Bioisosteric Similarity Based on COSMO-RS sigma Profiles

Andreas Klamt, Michael Thormann, Martin Hornig, 2006, J. Chem. Inf. Model..

Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set

Andreas Klamt, Michael Diedenhofen, Jens Reinisch, 2012, Journal of Computer-Aided Molecular Design.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Using COSMO-RS for the Prediction of Vapor- Liquid Equilibria, Gas Solubilities and Partition Coefficients in Polymers

A. Klamt, Christoph Loschen, 2014 .

Predicting the critical micelle concentrations of aqueous solutions of ionic liquids and other ionic surfactants.

A Klamt, Ingo Krossing, A. Klamt, 2009, Chemistry.

Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics

A. Klamt, Christoph Loschen, 2018, Crystal Growth & Design.

DRUG SOLUBILITY, REACTION THERMODYNAMICS, AND CO-CRYSTAL SCREENING

A. Klamt, Christoph Loschen, K. Wichmann, 2019, Chemical Engineering in the Pharmaceutical Industry.

Prediction of infinite dilution activity coefficients using COSMO-RS

A. Klamt, M. Schiller, F. Eckert, 2003 .

Validation of the COSMO-RS Method: Six Binary Systems

Andreas Klamt, Frank Eckert, A. Klamt, 2001 .

Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments

Andreas Klamt, Michael Diedenhofen, Karin Wichmann, 2007, J. Chem. Inf. Model..

Comments on “A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model”

A. Klamt, 2002 .

Comment on “An Improvement to COSMO-SAC for Predicting Thermodynamic Properties”

A. Klamt, 2014 .

Use of COSMO‐RS for the prediction of adsorption equilibria

Andreas Klamt, Wolfgang Peukert, W. Peukert, 2002 .

Andreas Bender, Robert C. Glen, Andreas Klamt, 2005, CompLife.

Blind prediction test of free energies of hydration with COSMO-RS

Andreas Klamt, Michael Diedenhofen, A. Klamt, 2010, J. Comput. Aided Mol. Des..

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

Markus Preißinger, Dieter Brüggemann, Andreas Klamt, 2017 .

Prediction of acidity in acetonitrile solution with COSMO‐RS

A. Klamt, I. Leito, M. Diedenhofen, 2009, J. Comput. Chem..

Validation of the COSMO-RS Electrostatics by Monte Carlo Simulations

K. Leonhard, A. Klamt, 2007 .

3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D

Andreas Klamt, Paolo Tosco, P. Tosco, 2013, Journal of Cheminformatics.

Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set

Andreas Klamt, Frank Eckert, Jens Reinisch, 2016, Journal of Computer-Aided Molecular Design.

Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation.

A. Klamt, Y. Abramov, Christoph Loschen, 2012, Journal of pharmaceutical sciences.

Prediction of vapor liquid equilibria using COSMOtherm

A. Klamt, F. Eckert, 2004 .

Prediction of soil sorption coefficients with a conductor‐like screening model for real solvents

A. Klamt, M. Diedenhofen, F. Eckert, 2002, Environmental toxicology and chemistry.

Comment on "Computational studies on organic reactivity in ionic liquids" by C. Chiappe and C. S. Pomelli, Phys. Chem. Chem. Phys., 2013, 15, 412.

A. Klamt, P. Deglmann, Stephan Schenk, 2013, Physical chemistry chemical physics : PCCP.

Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids.

Andreas Klamt, Michael Diedenhofen, Ansgar Schäfer, 2007, Physical chemistry chemical physics : PCCP.

Challenges in thermodynamics

A. Klamt, W. Arlt, O. Spuhl, 2004 .