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• 論文リスト

2007年発表論文

1.	"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).
2.	"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).

2006年発表論文

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).

2005年発表論文

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).

2004年発表論文

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

2003年発表論文

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).

2002年以前の発表論文

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).