COSMOtherm > 論文リスト




1. “High-Throughput-Screening of Working Fluids for the Organic Rankine Cycle (ORC) Based on COSMO-RS and Thermodynamic Process Simulations.” J. A. H. Schwöbel, M. Preißinger, D. Grügemann, A. Klamt,
Ind. Eng. Chem. Res., 56 (3), 788-798 (2017).


1. “COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects” J. Reinisch, A. Klamt,
J. Phys. Chem. A, 120 (12), 2049-2056 (2016).
2. “Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set” A. Klamt, F. Eckert, J. Reinisch, K. Wichmann,
J. Comp. Aid. Mol. Des., 30, 959-967 (2016).
3. “Predictive screening of ionic liquids for dissolving cellulose and experimental verification” Y.-R. Liu, K. Thomsen, Y. Nie, S.-J. Zhang, A. S. Meyer,
Green Chem., 18, 6246-6254 (2016).
4. “Computational Screening of Drug Solvates.” C. Loschen, A. Klamt,
Pharmaceutical Research, 33, 2794-2804 (2016).


1. “Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS” J. Reinisch, A. Klamt,
Ind. Eng. Chem. Res., 54 (51), 12974-12980 (2015).
2. “Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3” M. Grabda, S. Oleszek, M. Panigrahi, D. Kozak, F. Eckert, E. Shibata, T. Nakamura,
Computational and Theoretical Chemistry, 1061, 72-79 (2015).
3. “Virtual hydrate screening and coformer selection for improved relative humidity stability” Y. A. Abramov,
CrystEngComm, 17, 5216-5224 (2015).
4. “Predicting Storage–Lipid Water Partitioning of Organic Solutes from Molecular Structure” A. Geisler, L. Oemisch, S. Endo, K.-U. Goss,
Environ. Sci. Technol., 49 (9), 5538–5545 (2015).


1. “COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3and DyCl3” M. Grabda, M. Panigrahi, S. Oleszek, D. Kozak, F. Eckert, E. Shibata, T. Nakamura,
Fluid Phase Equilibria, 383, 15, 134-143 (2014).
2. “Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set” J. Reinisch, A. Klamt,
J. Comp.-Aid. Mol. Des., 28, 3, 169-173 (2014).
3. “First-Principles Prediction of Liquid/Liquid Interfacial Tension” M. P. Andersson, M. V. Bennetzen, A. Klamt, S. L. S Stipp,
J. Chem. Theory Comput., 10 (8), 3401-3408 (2014).
4. “Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS” C. Loschen, A. Klamt,
Ind. Eng. Chem. Res., 53 (28), 11478-11487 (2014).


1. “Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities” A. Klamt, J. Reinisch, F. Eckert, J. Graton, J.-Y. Le Questel,
Phys. Chem. Chem. Phys., 15, 7147-7154 (2013).
2. “”Application of COSMO-RS in predictions of activity coefficients of organic solvents in ionic liquids” P. Reddy, M. A. Siddiqi, B. Atakan, M. Diedenhofen, D. Ramjugernat,
J. Chem. Thermo. March, 58, 322-329 (2013).


1. “COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles” A. Klamt, M. Thormann, K. Wichmann, P. Tosco, J. Chem. Inf. Model., 52, 2157 (2012).
2. “COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities” M. Thormann, A. Klamt, K. Wichmann, J. Chem. Inf. Model., 52, 2149 (2012).
3. “Polarization charge densities provide a predictive quantification of hydrogen bond energies” A. Klamt. J. Reinisch, F. Eckert, A. Hellweg, M. Diedenhofen, Phys. Chem. Chem. Phys., 14, 955-963 (2012).


1. “Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach.” F. Eckert, M. Diedenhofen, A. Klamt, Molecular Physics, 108, 229-241 (2010).


1. “Predicting the Critical Micelle Concentrations of Aqueous Solutions of Ionic Liquids and Other Ionic Surfactants” U. Preiss, C. Jungnickel, J. Thcming, I. Krossing, J. Luczak, M. Diedenhofen, A. Klamt, Chemistry – A European Journal, 15, 8880-8885 (2009).
2. “Prediction of acidity in acetonitrile solution with COSMO-RS” F. Eckert, I. Leito, I. Kaljurand, A. Kutt, A. Klamt, M. Diedenhofen, J. Comp. Chem. 30, 799-810 (2009).


1. “COSMOmic: A Mechanistic Approach to the Calculation of Membrane-Water Partition Coefficients and Internal Distributions within Membranes and Micelles.” A. Klamt, U. Huniar, S. Spycher, J. Keldenich, J. Phys. Chem. B, 112, 12148-12157 (2008).


1. “Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm” A. Klamt, F. Eckert, Fluid Phase Equilibria, 260, 183-189 (2007).
2. “Prediction of Blood-Brain Partitioning and Human Serum Albumin Binding Based on COSMO-RS-Moments” K. Wichmann, M. Diedenhofen, A. Klamt, J. Chem. Inf. Model, 47, 228-233 (2007).
3. “Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions” S. P. Verevkin, V. N. Emel’yanenko, A. Klamt, J. Chem. Eng. Data, 52, 499-510 (2007).


1. “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)” S. Sinnecker, A. Rajendran, A. Klamt, M. Diedenhofen, J. Phys. Chem. A, 110, 2235-2245 (2006).
2. “COSMOsim: Bioisosteric Similarity Based on COSMO-RS Profiles” M. Thormann, A. Klamt, M. Hornig, and M. Almstetter, J. Chem. Inf. Model, 46, 1040-1053 (2006).
3. “(Liquid + liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones” U. Domaska, A Pobudkowska, F. Eckert, J. Chem. Thermodynamics, 38, 685-695 (2006).
4. “Liquid?liquid equilibria in the binary systems (1,3-dimethylimidazolium, or 1-butyl-3-methylimidazolium methylsulfate + hydrocarbons)” U. Domaska, A Pobudkowska, F. Eckert, Green Chem., 8, 268-276 (2006).


1. “COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry” M. Hornig, A. Klamt, J. Chem. Inf. Model, 45, 1169-1177 (2005).
2. “Accurate Prediction of Basicity in Aqueous Solution with COSMO-RS” F. Eckert, A. Klamt, J. Comp. Chem., 27, 11-19 (2005).
3. “Vapor-liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods” D. Constantinescu, A. Klamt, D. Geana, Fluid Phase Equilibria, 231, 231-238 (2005).


1. “Prediction of vapor liquid equilibria using COSMOtherm” A. Klamt, F. Eckert, Fluid Phase Equilibria, 217, 53-57 (2004).


1. “Prediction of Halocarbon Thermodynamics with COSMO-RS” F. Eckert, A. Klamt, Fluid Phase Equilibria, 210, 117-141 (2003).
2. “Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS” R. Putnam, R. Taylor, A. Klamt, F. Eckert and M. Schiller, Ind. Eng. Chem. Res., 42, 3635-3641 (2003).
3. “Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMORS” M. Diedenhofen, F. Eckert, A. Klamt, J. Chem. Eng. Data, 48, 475-479 (2003).
4. “Prediction of the mutual solubility of hydrocarbons and water with COSMO-RS” A. Klamt, Fluid Phase Equilibria, 206, 223-235 (2003).


1. “Prediction Of Soil Sorption Coefficients With A Conductor-Like Screening Model For Real Solvents” A. Klamt, F. Eckert, M. Diedenhofen, Environ. Toxi. Chem., 21, 2562- 2566 (2002).
2. “Prediction of Aqueous Solubility of Drugs and Pesticides with COSMO-RS” A. Klamt, F. Eckert, M. Hornig, M. E. Beck, T. Burger, J. Comp. Chem., 23, 275-281 (2002).
3. “Use of COSMO-RS for the Prediction of Adsorption Equilibria” C. Mehler, A. Klamt W. Peukert AIChE Journal. 48, 1093-1099 (2002).
4. “Fast Solvent Screening via Quantum Chemistry: The COSMO-RS approach” F. Eckert and and A. Klamt, AIChE Journal, 48, 369-385 (2002).
5. “Validation of the COSMO-RS method: Six Binary Systems” F. Eckert, A. Klamt, Ind. Eng. Chem. Res., 40, 2371-2378 (2001).
6. “A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt” A.M. Zissimos, M. H. Abraham, A. Klamt, F. Eckert, J. Wood, J. Chem. Inf. Comp. Sci.., 42, 1320-1331 (2002).
7. “COSMO-RS: a novel view to physiological solvation and partition questions” A. Klamt, F. Eckert, M. Hornig, J. Comp.-Aided Mole. Design, 15, 355-365 (2001).
8. “COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids” A. Klamt, F. Eckert, Fluid Phase Equilibria, 172, 43-72 (2000).
9. “Refinement and Parameterization of COSMO-RS” A. Klamt, V. Jonas, T. Burger, J. C. W. Lohrenz J. Phys. Chem., A, 102, 5074-5085 (1998).
10. “Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena” A. Klamt J. Phys. Chem., 99, 2224-2235 (1995).