List of works - Andreas Klamt

3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D

scientific article published in March 2013

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

article

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

scientific article published on 13 August 2015

Accurate prediction of basicity in aqueous solution with COSMO-RS

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

article

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

Butadiene Purification Using Polar Solvents. Analysis of Solution Nonideality Using Data and Estimation Methods

article published in 2008

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

scientific article (publication date: 2000)

COSMO-RS as a Predictive Tool for Lipophilicity

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

article

COSMO-RS for aqueous solvation and interfaces

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

article by Andreas Klamt & Frank Eckert published July 2000 in Fluid Phase Equilibria

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

scientific article

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

scientific article published on January 2010

COSMOSPACE: Alternative to conventional activity-coefficient models

COSMOfrag: a novel tool for high-throughput ADME property prediction and similarity screening based on quantum chemistry

scientific article published in September 2005

COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles

COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

scientific article published on 13 April 2020

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

scientific article published on 01 May 2019

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

article

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

article

COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed.

scientific article

COSMOsim3D for drug-similarity, alignment, and molecular field analysis.

scientific article

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

COSMOsim: Bioisosteric Similarity Based on COSMO-RS σ Profiles

Calculation of Solvation Free Energies with DCOSMO-RS

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).

scientific article published in February 2006

Challenges in thermodynamics

Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics

Comment on the Correct Use of Continuum Solvent Models ⬇️

scientific article published on December 6, 2010

Comment on “A critical assessment on two predictive models of binary vapor–liquid equilibrium” by M. Neiman, H. Cheng, V. Parekh, B. Peterson and K. Klier, Phys. Chem. Chem. Phys., 2004,6, 3474

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

Comment on “Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances”

Comment on “Comparison of Predictivities of LogP Calculation Models Based on Experimental Data for 134 Simple Organic Compounds” by Y. Sakuratani, K. Kasai, Y. Noguchi, and J. Yamada,QSAR Comb. Sci. 2007,26, 109–116

Comment on “Comparison of the a Priori COSMO-RS Models and Group Contribution Methods: Original UNIFAC, Modified UNIFAC(Do), and Modified UNIFAC(Do) Consortium”

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

Comment on “Phase Behavior of Ternary Mixtures of Water–Vanillin–Ethanol for Vanillin Extraction via Dissipative Particle Dynamics”

article

Comment on “Refinement of COSMO−SAC and the Applications”

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

article

Comments on “Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries”

Comments on “Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods”

article

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

Drug Solubility and Reaction Thermodynamics

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]

scholarly article published in Fluid Phase Equilibria

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

article

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

Fast solvent screening via quantum chemistry: COSMO-RS approach

scientific article published in February 2002

First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale

article

First-Principles Prediction of Liquid/Liquid Interfacial Tension.

scientific article published on August 2014

Influence of organic and functional dyspepsia on work productivity: the HEROES-DIP study.

scientific article

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

scientific article published on 01 May 2013

Ionic Liquids: Predictions of Physicochemical Properties with Experimental and/or DFT-Calculated LFER Parameters To Understand Molecular Interactions in Solution

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

scientific article published in August 2019

Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP)

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

scientific article

On the theory of spin-lattice relaxation due to the hopping motion of light interstitials; the role of excited states

Polarization charge densities provide a predictive quantification of hydrogen bond energies

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

scientific article published in September 2009

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

article

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

scientific article published on 12 August 2019

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

scientific article published on 12 December 2014

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

Prediction of acidity in acetonitrile solution with COSMO-RS

scientific article (publication date: 15 April 2009)

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.

scientific article published in January 2002

Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments

scientific article

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

scientific article

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

scientific article

Prediction of halocarbon thermodynamics with COSMO-RS

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

scientific article published on December 2002

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

scientific article published in April 2009

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

Prediction of the temperature dependence of a polyether–water mixture using COSMOtherm

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

article published in 2007

Prediction of vapor liquid equilibria using COSMOtherm

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

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

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

scientific article published on 22 May 2008

Quantitative theory of hydrogen diffusion in niobium and tantalum

scholarly article by H. Teichler & Andreas Klamt published April 1985 in Physics Letters

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

scientific article

Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation

scientific article published on 20 July 2012

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

scientific article published on 14 September 2012

Role of endoscopic ultrasonography in intramural bronchogenic cysts: case reports and review of the literature

scientific article

Roughness and topology of ultra-hydrophobic surfaces

Solubility of sodium diclofenac in different solvents

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

scientific article published on 07 April 2015

Solvent-screening and co-crystal screening for drug development with COSMO-RS.

scientific article

Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge

The COSMO and COSMO-RS solvation models

article

The Jahn-Teller effect of excited states of hydrogen in metals

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

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

article

Tight-binding polarons. II. The interstitial-polaron model

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

article by Frank Eckert et al published 10 February 2010 in Molecular Physics

Use of COSMO-RS for the prediction of adsorption equilibria

Use of surface charges from DFT calculations to predict intestinal absorption

scientific article published in September 2005

Validation of the COSMO-RS electrostatics by Monte-Carlo simulations

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

Zum indirekten Photoabbau chlororganischer Verbindungen durch OH-Radikale in der Atmosphäre

scientific article published in 1995

List of works by Andreas Klamt

3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D

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

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

Accurate prediction of basicity in aqueous solution with COSMO-RS

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

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

Butadiene Purification Using Polar Solvents. Analysis of Solution Nonideality Using Data and Estimation Methods

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

COSMO-RS as a Predictive Tool for Lipophilicity

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

COSMO-RS for aqueous solvation and interfaces

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

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

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

COSMOSPACE: Alternative to conventional activity-coefficient models

COSMOfrag: a novel tool for high-throughput ADME property prediction and similarity screening based on quantum chemistry

COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles

COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

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

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

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

COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed.

COSMOsim3D for drug-similarity, alignment, and molecular field analysis.

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

COSMOsim: Bioisosteric Similarity Based on COSMO-RS σ Profiles

Calculation of Solvation Free Energies with DCOSMO-RS

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).

Challenges in thermodynamics

Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics

Comment on the Correct Use of Continuum Solvent Models ⬇️

Comment on “A critical assessment on two predictive models of binary vapor–liquid equilibrium” by M. Neiman, H. Cheng, V. Parekh, B. Peterson and K. Klier, Phys. Chem. Chem. Phys., 2004,6, 3474

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

Comment on “Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances”

Comment on “Comparison of Predictivities of LogP Calculation Models Based on Experimental Data for 134 Simple Organic Compounds” by Y. Sakuratani, K. Kasai, Y. Noguchi, and J. Yamada,QSAR Comb. Sci. 2007,26, 109–116

Comment on “Comparison of the a Priori COSMO-RS Models and Group Contribution Methods: Original UNIFAC, Modified UNIFAC(Do), and Modified UNIFAC(Do) Consortium”

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

Comment on “Phase Behavior of Ternary Mixtures of Water–Vanillin–Ethanol for Vanillin Extraction via Dissipative Particle Dynamics”

Comment on “Refinement of COSMO−SAC and the Applications”

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

Comments on “Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries”

Comments on “Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods”

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

Drug Solubility and Reaction Thermodynamics

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]

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

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

Fast solvent screening via quantum chemistry: COSMO-RS approach

First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale

First-Principles Prediction of Liquid/Liquid Interfacial Tension.

Influence of organic and functional dyspepsia on work productivity: the HEROES-DIP study.

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

Ionic Liquids: Predictions of Physicochemical Properties with Experimental and/or DFT-Calculated LFER Parameters To Understand Molecular Interactions in Solution

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

Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP)

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

On the theory of spin-lattice relaxation due to the hopping motion of light interstitials; the role of excited states

Polarization charge densities provide a predictive quantification of hydrogen bond energies

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

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

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

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

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

Prediction of acidity in acetonitrile solution with COSMO-RS

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.

Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments

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

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

Prediction of halocarbon thermodynamics with COSMO-RS

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

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

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

Prediction of the temperature dependence of a polyether–water mixture using COSMOtherm

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

Prediction of vapor liquid equilibria using COSMOtherm

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

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

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

Quantitative theory of hydrogen diffusion in niobium and tantalum

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