Scientific Papers

We list all papers published by COSMOlogic or in cooperation with COSMOlogic. In addition a selection of papers from other authors is presented.


Year Title, Author, Journal Description Link Tags Kombiniert
2006 "(Liquid + liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones", U. Domanska, A. Pobudkowska and F. Eckert, The Journal of Chemical Thermodynamics, 38, 685-695 (2006) The conductor-like screening model for real solvents (COSMO-RS) is applied to the prediction of liquid-liquid equilibria of Ionic Liquids with alcohol, ether and ketone compounds. Link Cl;Ext;c-rs;ap
2010 "A Case Study in the Pre-Calculation of Henry Coefficients", R. Franke, B. Hannebauer, S. Jung, Chemical Engineering & Technology, 2010, 33, (2), pp. 251 – 257 This article compares the most common methods for the prediction of Henry coefficients (gas solubilities). Experimental data of alkanes in alcohols have been used as test cases. Compared methods are: COSMO-RS, UNIFAC (Do), PSRK, PR-BM, PR-MHV2, PR, SRK-MHV2, SRK-WS, NRTL-RK and UNIQUAC. Link Ext;c-rs;ap;th
2002 "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 and J. Wood, Journal of Chemical Informatics and Computer Sciences, 42, 1320-1331 (2002) Describes the use of COSMOtherm sigma-moments as general Linear Free Energy (LFER) Descriptors for QSPR applications and compares them with the LFER descriptors of Abraham et al. Link Cl,Ext;C-RS;AP
2004 "A critical assessment on two predictive models of binary vapor-liquid equilibrium", M. Neiman , H. Cheng , V. Parekh , B. Peterson and K. Klier, Phys. Chem. Chem. Phys., 6, 3474 - 3483 (2004) Compares the COSMO-RS with Sum and Sandlers MD/UNIQUAC model in the prediction of binary VLE properties. Link Ext;
2000 "A priori-Berechnung von Phasengleichgewichten für die thermische Verfahrenstechnik mit COSMO-RS (A priori Calculation of Phase Equilibria for Thermal Process Engineering with the Aid of COSMO-RS)", I. Clausen, W. Arlt, Chemie Ingenieur Technik, Vol.72, No.7, 727-733, 2000 (article in German) The authors, being the first to apply COSMO-RS to the prediction of phase diagrams, report on their assessment for this new method for chemical engineering.   Ext;c-rs;ap
2006 "Accurate prediction of basicity in aqueous solution with COSMO-RS", F. Eckert and A. Klamt, Journal of Computational Chemistry 27, 11-19 (2006) Presents COSMOtherm methodology for and application of the prediction of pKA basicity. Link cl;c-rs;ap
2013 "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 2013, 58, 322-329 Activity coefficients at infinite dilution have been determined for 25 polar and non-polar organic solutes (alkanes, cycloalkanes, alk-1-enes, alk-1-ynes, aromatic compounds, alcohols, and ketones) in the ionic liquid PEG-5 cocomonium methylsulfate. These have been compared against values obtained from COSMO-RS predictions. Link Cl;Ext;c-rs;ap
2005 "Application of the Conductor-like Screening Model for Real Solvents for Prediction of the Aqueous Solubility of Chlorobenzenes Depending on Temperature and Salinity", S. Oleszek-Kudlak, M. Grabda, E. Shibata, F. Eckert and T. Nakamura, Environmental Toxicology and Chemistry, 24, 1368-1375 (2005) The conductor-like screening model for real solvents (COSMO-RS) is applied to the prediction of the aqueous solubility of chlorobenzenes (CBZs) in a liquid-liquid and liquid-solid equilibrium. Link Cl;Ext;c-rs;ap
2010 "Blind prediction test of free energies of hydration with COSMO-RS", A. Klamt, M. Diedenhofen, J. Comp.-Aid. Mol. Des.
2010, 24, 4, pp 357-360
COSMOtherm yielded the most accurate blind predictions of the hydration free energies for a set of very demanding compound in the SAMPL2 challenge. Link Cl;c-rs;ap
2008 "Butadiene Purification Using Polar Solvents. Analysis of Solution Nonideality Using Data and Estimation Methods", P. M. Mathias, J. R. Elliott, Jr., and A. Klamt, Ind. Eng. Chem. Res. ASAP Article, (2008) The classical problem of 1,3-butadiene recovery from steam cracker C4 hydrocarbons is reconsidered using the COSMO-RS method. These methods are compared to conventional methods such as UNIFAC and "thermodynamic intuition". The COSMO-RS method is found to predict the trends of infinite-dilution activity coefficients quantitatively, but requires a systematic empirical correction to provide accuracy comparable to UNIFAC. It is noted that the COSMO-RS method has a special capability to predict subtle trends. Link Cl;Ext;c-rs;ap
2006 "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, and F. Neese, J. Phys. Chem. A 110, 2235 -2245 (2006) Presents the implementation of specific solvation effects into continuum model COSMO via direct D-COSMO-RS. Link Cl; Ext;COSMO;TH
1996 "Calculation of UV/Vis Spectra in Solution", A. Klamt, J. Phys. Chem. 100, 9, pp. 3349-3353 (1996). Application of the COSMO-MOPAC model to the theoretical calculation of UV/Vis spectra Link Cl;COSMO;ap
2008 "Challenge of Drug Solubility Prediction", A. Klamt, B.J. Smith in "Molecular Drug Properties: Measurement and Prediction; Methods and Principles in Medicinal Chemistry", R. Mannhold, H. Kubinyi , G. Folkers (Series Editors), Wiley, 2008 This book chapter describes the theory and the inherent problems of drug solubility prediction. It is shown that COSMO-RS has a systematic advantage in predicting the non-linearity in drug solubility, but that other aspects, as the unresolved problem of the prediction of _Gfus , are giving rise to a substantial noise level.   Cl;ext;c-rs;th;ap
1995 "Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena", A. Klamt - The Journal of Physical Chemistry, 1995, vol. 99, no7, pp. 2224-2235 This is the original publication of COSMO-RS. It discusses the original idea of the a priori method, COSMO-RS, for predicting thermodynamic properties in solution and describes preliminary results from an implementation using AM1/COSMO calculations. Link Cl;c-rs;th
1998 "COSMO and COSMO-RS", A. Klamt in Encyclopedia of Computational Chemistry, P. v. R. Schleyer and L. Allinger Eds.,(Wiley, New York, 1998) pp. 604-615. This book chapter in the critically acclaimed "Encyclopedia of Computational Chemistry" presents an overview of the COSMO and COSMO-RS (i.e. COSMOtherm) methods and their implementation into quantum chemistry programs. This book chapter is possibly the best starting point for the reader interested in theoretical/computational chemistry.   Cl;COSMO;C-RS;TH
2000 "COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems", A. Schäfer, A. Klamt, D. Sattel, J. C. W. Lohrenz and F. Eckert, Phys. Chem. Chem. Phys, 2000, 2, 2187 – 2193 Describes the implementation of the COSMO solvation model and the COSMO-RS extension in the TURBOMOLE program package. Three demonstrative applications covering homogeneous catalysis, tautomeric equilibria, and binary phase diagrams show the efficiency and general applicability of the approach. Link Cl;Ext;cosmo;th;turb
2007 "COSMO-RS and UNIFAC in Prediction of Micelle/Water Partition Coefficients", L. Mokrushina, M. Buggert, I. Smirnova, W. Arlt, and R. Schomaecker Ind. Eng. Chem. Res. 46, 6501-6509 (2007) Partitioning of active agents between polar and nonpolar phases has a key role in the early stage of drug and drug-carrier design in the pharmaceuticals industry, as well as for separation of products in biosynthesis. UNIFAC and COSMO-RS are applied to predict micelle/water partition coefficients. Link Ext;c-rs;ap
2010 "COSMO-RS as a tool for property prediction of IL mixtures - A review", M. Diedenhofen and A. Klamt, Fluid Phase Equilibria, 294, 1–2, 2010, pp. 31–38 In this article we give an overview of the various approaches and methodological differences used in this context by different groups. Link Cl;Rev;IL;C-RS;AP
2004 "COSMO-RS Predictions in Chemical Engineering-A Study of the Applicability to Binary VLE", O. Spuhl and W. Arlt, Ind. Eng. Chem. Res., 2004, 43 (4), pp 852–861 Systematic Assessment of the COSMO-RS model in the prediction of binary VLE properties. Link Ext;c-rs;ap
2000 "COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids", A. Klamt and F. Eckert, Fluid Phase Equilibria 172, 43-72 (2000), Erratum: Fluid Phase Equilibria 205, 357 (2003). Presents an introduction into COSMO-RS theory and applications of COSMO-RS to problems of chemical engineering. Link Cl;th;c-rs
2001 "COSMO-RS: A novel view to physiological solvation and partition questions", A. Klamt, F. Eckert, M. Hornig - Journal of Computer-Aided Molecular Design, Volume 15, Number 4 / 2001, pp. 355-365 Describes COSMO-RS as an integrated theory which combines the aspects of continuum solvation and surface interactions. The use of COSMO-RS for drug discovery and design is demonstrated by applications to blood-brain partition coefficients, and water solubility. Link Cl;c-rs;ap;th
2001 "COSMO-RS: A novel way from Quantum Chemistry to Free Energy, Solubility and General QSAR-Descriptors for Partitioning", A. Klamt and F. Eckert, Rational Approaches to Drug Design H.-D. Höltje and W. Sippl, Editors (Prous Science S.A., Barcelona, 2001), pp. 195 - 205. This book chapter, aimed especially at the life science and molecular modeling audience, presents an introduction to the COSMO-RS/COSMOtherm methodology and compares it to other methods used in that field. The article concentrates on the prediction of properties relevant to industrial life science applications such as solubility and other QSAR/QSPR descriptors. This review article is possibly the best starting point for interested readers from the biochemistry / life science community.   Cl;ap
2005 "COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", A. Klamt, Elsevier Science Ltd., Amsterdam, The Netherlands (2005), ISBN: 0-444-51994-7. This book provides an extensive and detailed overview over the COSMO_RS/COSMOtherm methodology and its various fields of application.
See also erratum
Link Cl;Rev;C-RS;th
1993 "COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradient", A. Klamt and G. Schüürmann, J. Chem. Soc. Perkin Trans. II 799-805 (1993) The original presentation of the Conductor-like Screening Model COSMO and its first implementation into the semiempirical MOPAC suite of programs. Link Cl;Ext;COSMO;TH
2005 "COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry", M. Hornig and A. Klamt, J. Chem. Inf. Model. 45, 1169 -1177 (2005) Presents COSMOfrag, a high throughput screening tool based on COSMOtherm Link Cl;C-RS;ap,C-Q;otherP
2008 "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 and J. Keldenich, J. Phys. Chem. B, 2008, 112 (38), pp 12148-12157 COSMOmic is introduced as a new and efficient method for the modelling of the partitioning of solutes in micelles and biomembranes. Based on the structural information resulting from MD simulations, COSMOmic treats the micelle or membrane as a layered liquid, where each layer is treated in like a homogeneous phase by COSMO-RS. A broad validation of COSMOmic with respect to almost all available experimental data for DMPC-water partition coefficients is presented. Link Cl;ext;c-m;th;ap;otherP
2012 "COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles", A. Klamt, M. Thormann, K. Wichmann and P. Tosco, J. Chem. Inf. Model., 2012, 52, 2157 J. Chem. Inf. Model., 2012, 52, 2157 This paper gives a theoretical derivation of why the local σ-profiles introduced in the COSMOsim3D paper are extremely well suited as in put for molecular field analysis. Link Cl;Ext;C-S; th;otherP
2006 "COSMOsim: Bioisosteric Similarity Based on COSMO-RS σ-Profiles", M. Thormann, A. Klamt, M. Hornig and M.Almstetter, J. Chem. Inf. Model. 46, 1040 -1053 (2006) Presents COSMOsim, a novel approach for the quantification of drug similarity. Link cl;ext;c-s;th;otherP
2012 "COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities", M. Thormann, A. Klamt and K. Wichmann J. Chem. Inf. Model., 2012, 52, 2149 In this paper we introduce the idea of local σ-profiles. We demonstrate, how well they are suited for alignment and for similarity based classification and enrichment. Link Cl;Ext;C-S;th;otherP
2002 "COSMOSPACE: Alternative to Conventional Activity-Coefficient Models", A. Klamt, G. J. P. Krooshof, and R. Taylor, AIChE Journal. 48, 2332-2349 (2002) Presents an analytical solution to the statistical thermodynamics of a model of pairwise interacting surfaces and compares the resulting COSMOSPACE equations with the UNIQUAC model. Link Cl;Ext;C-RS;th
2007 "Density and Molar Volume Predictions Using COSMO-RS for Ionic Liquids. An Approach to Solvent Design", J. Palomar, V. R. Ferro, J. S. Torrecilla, and F. Rodriguez Ind. Eng. Chem. Res. 46, 6041-6048 (2007) The specific density and molar liquid volume of 40 imidazolium-based ionic liquids were predicted using the COSMO-RS method. Link Ext;c-rs;ap
2003 "Density Functional Theory Calculations of the Barrier to Atropisomerism of a Dibenzo[d,f][1,3,2]dioxaphosphepin Moiety: a Tool for Rational Ligand Design", R. Franke, C. Borgmann, D. Hess and K.-D. Wiese, Z. Anorg. Allg. Chem. 629, 2535-2538 (2003). Application of the COSMO-RS model to the prediction of reaction barrier heights in solution for the purpose of rational ligand design.   Ext;C-RS;AP
2004 "Experimentelle Untersuchung und Modellierung von Reaktion und Phasengleichgewicht am Beispiel des Stoffsystems n-Butanol - Essigsaeure - n-Butylacetat - Wasser", S. Grob, PhD Thesis (2004) Application of COSMO-RS to reactivity and phase equilibrium. German language article. The PhD thesis is freely available from the library of the University of Stuttgart Link Ext;C-RS;AP
2003 "Extractive Distillation: A Review", Z. Lei, C. Li and B. Chen, Separation and Purification Reviews 32, 121-213 (2003). Review article on extractive distillation including an application of COSMO-RS.   Ext;Rev;C-RS;AP
2002 "Fast Solvent Screening via Quantum Chemistry: COSMO-RS Approach", F. Eckert and A. Klamt, AICHE Journal Volume 48, Issue 2 (February 2002), pages 369-385. This article aimed especially at the chemical engineering audience presents an introduction to the COSMO-RS/COSMOtherm methodology and compares it to other methods used in that field (i.e. group contribution methods/UNIFAC). In addition a number of typical applications of industrial relevance is presented. This review article is possibly the best starting point for interested readers from the chemical engineering / industrial chemistry community. Link Cl;Rev;C-RS;th
2003 "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", A. Klamt, F. Eckert, M. Diedenhofen and M. E. Beck, Journal of Physical Chemistry A 107, 9380-9386 (2003) Presents COSMOtherm applications to the prediction of pKA acidity Link Cl;Ext;C-RS;ap
1997 "First principles implementation of solvent effects without outlying charge error", K. Baldridge and A. Klamt, J. Chem. Phys. 106, 66622-66633 (1997) Presents the implementation of the refined COSMO into the GAMESS ab initio quantum chemistry program. Link Cl; Ext;COSMO;TH
2004 "Gute Perspektiven: Extraktivdestillation - Erfolg mit neuen Entwicklungsmethoden", G. Ruffert and G. Olf, Chemie Technik, 33, 86-88 (2004). Application of COSMO-RS to extractive distillation. German language article.   Ext;c-rs;ap
2004 "Hygroscopic properties of levoglucosan and related organic compounds characteristic to biomass burning aerosol particles", M. Mochida and K. Kawamura, JOURNAL OF GEOPHYSICAL RESEARCH, 109, D21202/1-D21202/8 (2004) Application of COSMO-RS to assess hygroscopicity of organics from biomass burning. Link Ext;c-rs;ap
1995 "Incorporation of solvent effects into density functional calculations of molecular energies and geometries", J. Andzelm, C. Kölmel and A. Klamt, J. Chem. Phys. 103, 9312-9320 (1995) Implementation of COSMO into the Density Functional program DMol. Link Cl; Ext;COSMO;TH
2013 "Integrating Intramolecular Hydrogen Bonding (IMHB) Considerations in Drug Discovery Using _logP As a Tool", M, Shalaeva, G. Caron, Y. A. Abramov, T. N. O’Connell, M. S. Plummer, G. Yalamanchi, K. A. Farley, G. H. Goetz, L. Philippe, and M. J. Shapiro, J. Med. Chem., 2013, 56 (12), pp 4870–4879 This study demonstrates that Delta logPoct-tol (difference between logPoctanol and logPtoluene) describes compounds propensity to form intramolecular hydrogen bonds (IMHB) and may be considered a privileged molecular descriptor for use in drug discovery and for prediction of IMHB in drug candidates. Computational Delta logPoct-tol values obtained with COSMO-RS software provided a good estimate of experimental results and can be used prospectively to assess IMHB. Link Ext;ap;
2013 "Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities", A. Klamt, J. Reinisch, F. Eckert, J. Graton and J.-Y. Le Questel, Phys. Chem. Chem. Phys., 2013,15, 7147-7154 In this article we demonstrate that the polarization charge density sigma also correlates very well experimental hydrogen bond enthalpies. In addition new insight is gained from the experimental hydrogen bond entropies, which can be well described by taking into account a sigma based directional partition function. Link Cl;Ext;COSMO;c-rs;Th;
2006 "Liquid-liquid equilibria in the binary systems (1,3-dimethylimidazolium, or 1-butyl-3-methylimidazolium methylsulfate + hydrocarbons)", U. Domanska, A. Pobudkowska and F. Eckert, Green Chemistry, 8, 268-276 (2006) The conductor-like screening model for real solvents (COSMO-RS) is applied to the prediction of liquid-liquid equilibria of Ionic Liquids with alkane, cycloalkane and aromatic compounds. Link Cl;Ext;c-rs;ap
2003 "Molecular Modeling and Process Simulation: Real Possibilities and Challenges", M. Fermeglia, S. Pricl, and G. Longo, Chem. Biochem. Eng. 17, 19-29 (2003). Review article, presents current state and outlook of computational process engineering and computational thermodynamics applications, including a chapter on COSMO-RS.   Ext;Rev;C-RS;AP
2012 "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., 2012,14, 955-963 This articles presents the correlation of quantum chemical hydrogen bond energies to the polarization charge density sigma. It is shown that using sigma as a descriptor yields far better results than any other single molecule descriptor we know of. In addition the use of the bilinear proportionality to sigma within COSMO-RS is also confirmed. Link Cl;C-RS;th
2009 "Predicting Adsorption of Organic Chemicals at the Air-Water Interface", K.-U. Goss, J. Phys. Chem. A 2009, 113, 12256-12259 A new prediction model for the adsorption of organic compounds at the water air interface is presented. The predictions are based on COSMO-RS and the COSMOtherm FlatSurf functionally. The predictions show very good results and no other model has been validated successfully for such a large and diverse data set. Link Ext;c-rs;ap
2009 "Predicting the Critical Micelle Concentrations of Aqueous Solutions of Ionic Liquids and Other Ionic Surfactants", U. Preiss, C. Jungnickel, J. Thçming, Ingo Krossing , J. _uczak, M. Diedenhofen and A. Klamt  Chemistry - A European Journal, 2009, 15, (35), pp. 8880–8885 In this paper COSMO-RS derived descriptors are successfully used for the quantitative description of the critical micelle contrations (CMCs) of ionic liquids. Link Cl;ext;c-rs;ap
2009 "Prediction of acidity in acetonitrile solution with COSMO-RS", F. Eckert, I. Leito, I. Kaljurand, A. Kütt, A. Klamt, M. Diedenhofen Journal of Computational Chemistry 30, 799-810 (2009) Presents a COSMO-RS based method to predict pKA dissociation constants in the nonaqueous solvent acetonitrile. Link cl;ext;c-rs;AP
2002 "Prediction of aqueous solubility of drugs and pesticides with COSMO-RS", A. Klamt, F. Eckert, M. Hornig, M. E. Beck and T. Bürger, J. Comp. Chem. 23, 275-281 (2002) Presents the most reliable, predictive method for aqueous solubility of drugs and pesticides. Link Cl;Ext;C-RS;AP
2007 "Prediction of Blood-Brain Partitioning and Human Serum Albumin Binding Based on COSMO-RS _-Moments", K. Wichmann, M. Diedenhofen, and A. Klamt, Journal of Chemical Information and Modeling 47, 228 - 233 (2007) Presents QSPR models for blood-brain partitioning (logBB) and human serum albumin binding (logK-(HSA)) of neutral molecules on the basis of COSMO-RS sigma-moment descriptors. Link cl;c-rs;ap
2005 "Prediction of gas solubility in battery formulations", P. Kolár, H. Nakata, J.-W. Shen, A. Tsuboi, H. Suzuki and M. Ue, Fluid Phase Equilibria , 228-229, 59-66 (2005) Application of COSMO-RS in predicting the gas solubility in an electrolyte mixture of organic carbonates. Link Ext;
2003 "Prediction of Halocarbon Thermodynamics with COSMO-RS", F. Eckert and A. Klamt, Fluid Phase Equilibria 210, 117-141 (2003) Presents COSMOtherm applications to the prediction of thermodynamic properties of hydrofluoro-, hydrochloro- and mixed halocarbon compounds Link Cl;C-RS;AP
2003 "Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS", M. Diedenhofen, F. Eckert and A. Klamt, Journal of Chemical and Engineering Data, 48, 475-479 (2003) Presents COSMOtherm applications to the prediction of organic compound properties in ionic liquid solvents. Link Cl;IL; C-RS;AP
2003 "Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS", R. Putnam, R. Taylor, A. Klamt, F. Eckert and M. Schiller, Industrial and Engineering Chemistry Research, 42, 3635-3641 (2003) Presents COSMOtherm prediction of infinite dilution activity coefficients of organic compounds in variuos solvents and compares the results to UNIFAC predictions. A detailed analysis of the COSMO-RS and UNIFAC results is given. Link Ext;CL;C-RS;AP
2001 "Prediction of phase equilibria for binary mixtures by molecular modeling", M. Fermeglia, S. Pricl, AIChE Journal, 2001, V 47(10) , pp. 2371 – 2382 Describes early applications of COSMO-RS in chemical engineering. It compares COSMO-RS with molecular mechanics/dynamics simulations, for estimating the PHSCT EOS parameters and for predicting VLE behavior for binary mixtures. Link Ext;C-RS;AP
2009 "Prediction of Propagation Rate Coefficients in Free Radical Solution Polymerization Based on Accurate Quantum Chemical Methods: Vinylic and Related Monomers, Including Acrylates and Acrylic Acid", P. Deglmann, I. Müller, F. Becker, A. Schäfer, K. Hungenberg, H. Weiß, Macromolecular Reaction Engineering, 2009, 3, 496 – 515 In a pioneering application of high level quantum chemistry combined with COSMO-RS solvation theory as provided by COSMOtherm, computational chemists at BASF were able to predict absolute rate constants of a polymerization reaction in solution. They concluded that "COSMO-RS describes solvent effects on reaction rate excellently (even in aqueous media)". Link Ext;c-rs;ap,qm;COSMO
2002 "Prediction Of Soil Sorption Coefficients With A Conductor-Like Screening Model For Real Solvents", A. Klamt, F. Eckert and M. Diedenhofen, Environmental Toxicology and Chemistry, 21, 2562-2566 (2002) Presents COSMOtherm applications to the correlation and prediction of soil-sorption coefficients Link Cl;C-RS;AP
2005 "Prediction of Solubility of Drugs by Conductor-like Screening Model-Real Solvents", H. Ikeda, K. Chiba, A. Kanou and N. Hirayama, Chem.Pharm. Bull., 53, 253-255 (2005) Application of COSMO-RS in predicting the solubility of drugs and drug-like compounds in various solvent systems including salt effects. Link Ext;c-rs;ap
2006 "Prediction of Solubility with COSMO-RS", F. Eckert, in Developments and Applications in Solubility, Trevor Letcher, (Ed.), The Royal Society of Chemistry, UK (2006) This book chapter presents the COSMOtherm methodology for and application of the prediction of the solubility of neutral compounds and organic salts in water and non-aqueous solvents. Link Cl;c-rs;ap
2003 "Prediction of the mutual solubility of hydrocarbons and water with COSMO-RS", A. Klamt, Fluid Phase Equilibria, 206, 223-235 (2003) COSMOtherm application to the prediction and analysis of hydrocarbon - water solubility and activity coefficients Link Cl;C-RS;AP
2011 "Prediction of the temperature dependence of a polyether-water mixture using COSMOtherm", J. Reinisch, A. Klamt, F. Eckert and M. Diedenhofen, Fluid Phase Equilibria, 2011, 310, (1–2), 25, 2011, 7–10 This publications presents the results of the 6th Industrial Fluid Property Simulation Challenge. COSMOtherm has shown to give the best results among the contriubutions to the challenge. The task was to predict the inverse temperature dependence of the mutual solubility of dipropylene glycol dimethyl ether (DPGDME) and water. Link Cl;c-rs;ap
2007 "Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids", M. Diedenhofen, A. Klamt, K. Marsh and A. Schäfer, Phys. Chem. Chem. Phys. 2007, 9, 4653 – 4656 The vapor pressures and vaporization enthalpies of a series of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids have been predicted with two different approaches using the COSMO-RS method and quantum chemical gas phase calculations. Link Cl;Ext;c-rs;ap
2004 "Prediction of vapor liquid equilibria using COSMOther", A. Klamt and F. Eckert, Fluid Phase Equilibria 217, 53-57 (2004) Presents the COSMOtherm contribution to the first industrial fluid property prediction challenge of NIST. COSMOtherm was able to lead best predictions of all participants in the problem sets 1a and 1b (vapor liquid equilibria). Link Cl;c-rs;ap
2007 "Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm", A. Klamt, and F. Eckert, Fluid Phase Equilibria 260, 183-189 (2007) Presents a novel approach for fine-tuning and adjustment of COSMOtherm predictions to experimental data. Link Clc-rs;th
2008 "Probing carboxylate Gibbs transfer energies via liquid vertical bar liquid transfer at triple phase boundary electrodes: ion-transfer voltammetry versus COSMO-RS predictions.", S. M. MacDonald, M. Opallo, A. Klamt, F. Eckert, F. Marken, 2008. Physical Chemistry Chemical Physics, 10 (26), pp. 3925-3933 This article presents a striking application example of COSMOtherm to the phase transfer free energies of a series of very different and partly flexible, up to triply charged ions. COSMOtherm does not only very well predict describe the experimental data, but also helps to interpret them by pointing out the importance of the small water content in the organic phase. Link Cl;Ext;c-rs;ap
2012 "Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation", Y. A. Abramov, C. Loschen und A. Klamt, J. Pharm. Sci. 2012, 101, 3687, doi: 10.1002/jps.23227 A study showing the performance of COSMO-RS theory on cocrystal screening. In a collaboration with Pfizer it is demonstrated that by computing the mixing enthalpy an efficient enrichment of potential cocrystal formers is obtained. Link Cl;Ext;c-rs;ap
1998 "Refinement and Parametrization of COSMO-RS", A. Klamt, V. Jonas, T. Bürger, JCW Lohrenz, J. Phys. Chem. A, 102 (26), 5074 -5085, 1998. This paper presents the first quantitave parameterization of COSMO-RS based on DFT/COSMO calculations. It discusses the development and parameterization of COSMO-RS to reproduce delta-G of hydration, vapor pressure, and partition coefficients, etc. Link Cl; Ext;c-rs;th
2002 "Room Temperature Ionic Liquids as Replacements for Conventional Solvents - A Review", K. N. Marsh, A. Deev, A. C-T. Wu, E. Tran and A. Klamt, Korean J. Chem. Eng., 19, 357-362 (2002). Presents COSMOtherm applications to the prediction of organic compound properties in ionic liquid solvents. Link Cl;Ext;Rev;IL;C-RS;AP
2007 "Solubility of sodium diclofenac in different solvents", L.Fele Zilnik, A. Jazbinsek, A. Hvalab, F. Vrecer, A. Klamt, Fluid Phase Equilibria 261, 140-145 (2007) The solubility of sodium diclofenac in several solvents such as acetone, ethyl acetate and dimethyl sulfoxide was studied, in the temperature range from 293.15 up to 313.15 K. COSMO-RS predictions of the relative solubility of sodium diclofenac in the three solvents are shown to be in qualitative agreement with the experimental data Link Cl;Ext;c-rs;ap
2004 "Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)", S. Andrade do Monte, T. Müller, M. Dallos, H. Lischka, M. Diedenhofen and A. Klamt, Theor. Chem. Acc. 111, 78-89 (2004). Presents the implementation of the refined COSMO into the MCSCF and MRCISD model if the COLUMBUS ab initio quantum chemistry program. Link Cl; Ext;COSMO;TH
2005 "Tailor-made ionic liquids", C. Jork, C. Kristen, D. Pieraccini, A. Stark, C. Chiappe, Y.A. Beste, W. Arlt, J. Chem. Thermodynamics, 37 (2005) 537-558 Demonstrates the application of COSMO-RS in the search for an entrainer of complicated distillative separation. Link Ext;c-rs;ap
2011 "The COSMO and COSMO-RS solvation models", A. Klamt, Wiley Interdisciplinary Reviews: Computational Molecular Science. 2011 1 (5) 699-709 This article provides a short description of the basic concepts of both the models, of the differences with other solvation models and of their application areas. Finally, direct COSMO-RS, a recent direct integration of the COSMO-RS concept into quantum chemical calculations, is briefly described. Link Cl;Ext;Rev, cosmo;c-rs
2005 "Thermodynamics of Phase and Chemical Equilibrium in a Strongly Nonideal Esterification System", S. Grob and H. Hasse, J. Chem. Eng. Data, 50, 92-101 (2005) Application of COSMO-RS to a complex reaction/separation problem. Link Ext;c-rs;ap
2010 "TmoleX - A graphical user interface for TURBOMOLE", C. Steffen, K. Thomas, U. Huniar, A. Hellweg, O. Rubner, A. Schroer, J. Comp. Chem. 31, 16, pp. 2967–2970, (2010) TmoleX allows users to execute the complete workflow of a quantum chemical investigation from the initial building of a structure to the visualization of the results in a user friendly graphical front end. The purpose of TmoleX is to make TURBOMOLE easy to use and to provide a high degree of flexibility. Hence, it should be a valuable tool for most users from beginners to experts. Link Cl; Ext;TURB
2010 "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) This article presents a novel, COSMO-RS based approach to the prediction of acid and base (pka and pkb) dissociation constants using an implicit/explicit solvation approach. Link Cl;c-rs;ap
1996 "Treatment of outlying charge in continuum solvation models", A. Klamt and V. Jonas, J. Chem. Phys. 105, 9972-9980 (1996) Presents some methodological refinements of COSMO, increasing the accuracy and reliability of this model. Link Cl; Ext;COSMO;TH
2002 "Use of COSMO-RS for the Prediction of Adsorption Equilibria", C. Mehler, A. Klamt and W. Peukert, AICHE Journal. 48, 1093-1099 (2002) Presents COSMOtherm applications to the correlation and prediction of adsorption equilibria. Link Cl;Ext;C-RS;AP
2005 "Use of Surface Charges from DFT Calculations To Predict Intestinal Absorption", R. Jones, P. C. Connolly, A. Klamt and M. Diedenhofen, J. Chem. Inf. Model. 45, 1337 -1342 (2005) Presents COSMOtherm application to the correlation and prediction of intestinal absorption Link Cl;Ext;C-RS;AP
2001 "Validation of the COSMO-RS Method: Six Binary Systems", F. Eckert, A. Klamt - Ind. Eng. Chem. Res., 2001, 40 (10), 2371 -2378 Presents a validation of COSMO-RS predictions of activity coefficients and vapor pressures, applied to six binary mixtures for which recent accurate experimental vapor-liquid and liquid-liquid equilibria data are available. Link Cl;c-rs;ap;th
2005 "Vapor-liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods", D. Constantinescu, A. Klamt and D. Geana, Fluid Phase Equilibria, 231, 231-238 (2005) Application of COSMO-RS in predictions of vapor-liquid equilibria at high temperatures and pressures. Link Cl;Ext;c-rs;ap
1995 "Vorhersage von Gaslöslichkeiten und Verteilungskoeffizienten aufgrund einer vereinfachten molekulardynamischen Methode (COSMO)", S. Maaßen, W. Arlt and A. Klamt, Chemie-Ingenieur-Technik 476-479 (1995). Application of the COSMO model to chemical engineering problems (article in german language).   Cl; Ext;COSMO; ap
2010 "COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures", A. Klamt, F. Eckert, W. Arlt, Annu. Rev. Chem. Biomol. Eng. 2010 1:101–22 This review presents a short delineation of the theory, the application potential and limitations of COSMO-RS, and its most important application areas. Link Cl;C-rs;rev
2014 "Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS", C. Loschen, A. Klamt, Ind. Eng. Chem. Res. 2014, 53 (28), pp 11478–11487 Recent results concerning the prediction of thermodynamic properties of solutes in polymers are presented. In particular, the computation of vapor − liquid and gas − liquid equilibria (i.e., liquid and gas solubilities) in different polymers and partition coefficients between the polymer and a solvent phase are addressed. Link Cl;C-rs;ap
2009 "Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds", A. Klamt, F. Eckert, M. Diedenhofen, J. Phys. Chem. B 2009, 113, 4508–4510 In a blind validation test the COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for more realistic solvation (RS) simulations, has been used for the direct prediction of transfer free energies of 55 demanding pesticide-like compounds. Comparison with experimental data yields a root mean square deviation of ∼ 2 kcal/mol, which is in the order of the estimated inaccuracy of the experimental data. Link Cl;C-rs;ap
2014 "Evaluation of COSMO-RS model in binary and ternary mixtures of natural antioxidants, ionic liquids and organic solvents", E. Alevizou, E. C. Voutsas, Fluid Phase Equilibria 01/2014; 369:55–67 The aim of this work is to evaluate the accuracy of the COSMO-RS model in solubility predictions of cinnamic acid derivatives in ionic liquids, organic solvents and in binary solvents composed of an ionic liquid and an organic solvent. Link ext;C-rs;ap
2014 "Amphiphilic Drug-Like Molecules Accumulate in a Membrane below the Head Group Region", M. Paloncýová, R. DeVane, B. Murch, K. Berka , and M. Otyepka, J. Phys. Chem. B, 2014, 118 (4), pp 1030–1039, DOI: 10.1021/jp4112052 Thermodynamic properties connected with the interaction of molecules with membranes are evaluated by using COSMOmic to calculate free-energy profiles to the membrane surface. Link ext;C-rs;ap;otherP
2014 "Predicting Interfacial Tension Of Multiphase Systems Based On Computational Single-Molecule Quantum Mechanics And Thermodynamics Applying Four Different Physical Models And COSMO-Theory", M. V. Bennetzen M. Andersson K. Mogensen, SPE EOR Conference at Oil and Gas West Asia, 31 March-2 April, Muscat, Oman, DOI: 10.2118/169663-MS This paper we presents and compares four different and complementary approaches to predict IFT. The mehtods are based on single-molecule properties derived from COSMO-RS theory. Link ext;C-rs;ap;otherP
2014 "First-Principles Prediction of Liquid/Liquid Interfacial Tension", M. P. Andersson, M. V. Bennetzen, A. Klamt ,and S. L. S Stipp, J. Chem. Theory Comput., 2014, 10 (8), pp 3401–3408
DOI: 10.1021/ct500266z
Presentation of a model for predicting interfacial tension from first principles using density functional theory calculations. The model requires no experimental input and is applicable to liquid/liquid systems of arbitrary compositions. Link CL;ext;C-rs;ap;otherP
2013 "Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic", T. Ingram, S. Storm, L. Kloss†, T. Mehling†, S. Jakobtorweihen and I. Smirnova, Langmuir, 2013, 29 (11), pp 3527–3537, DOI: 10.1021/la305035b A comparison of experimental micelle (CTAB)/water partition values with calclulated data from COSMOmic. Free energy profiles of more than 200 solutes were predicted and validated by means of experimental partition coefficients. Further, the partitioning in lipid bilayer systems containing different hydrophobic tail groups (DOPC, SOPC, DMPC and POPC) as well as mixed bilayers was calculated. Link ext;C-rs;ap;otherP
2014 "Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set", J. Reinisch, A. Klamt
J. Comp.-Aid. Mol. Des. 2014, 28, 3, pp 169-173 , DOI: 10.1007/s10822-013-9701-3
The COSMO-RS method has been used for the prediction of free energies of hydration on a dataset of 47 complex multifunctional compounds considered in the SAMPL4 challenge. Link CL;C-rs;ap;
2012 "Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set", J. Reinisch,
M. Diedenhofen, J. Comp.-Aid. Mol. Des. 2012, 26, 5, pp 669-673, DOI: 10.1007/s10822-012-9576-8
Prediction of free energies of hydration on the dataset of 36 chlorinated ethanes, biphenyls and dioxins considered in the SAMPL3 challenge. Link CL;C-rs;ap;
2012 "COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents", C. Loschen and A. Klamt, Ind. Eng. Chem. Res., 2012, 51 (43), pp 14303–14308
DOI: 10.1021/ie3023675
We present a novel, simpler to use modification of the standard COSMO-RS solubility prediction scheme which in addition can achieve higher accuracy by the usage of multiple experimental reference solubilities. When only one reference solvent is used, the approach reduces to the original COSMO-RS-based solubility prediction. Considerable speedup and simplification compared to the original COSMO-RS arises from the usage of approximate σ-profiles generated from a database of COSMO-files from 65000 diverse molecules. Link CL;C-rs;ap;
2009 "Preferential pathways for light-trapping involving beta-ligated chlorophylls", T. S. Balabana, P. Braund, C. Hättiga, A. Hellwega, J. Kerng, W. Saengerh, A. Zounig, Biochimica et Biophysica Acta (BBA) - Bioenergeti, 1787, 10, 2009, 1254–1265, DOI: 10.1016/j.bbabio.2009.05.010 Ab initio calculations using the approximate coupled-cluster singles-and-doubles model CC2 [O. Christiansen, H. Koch, P. Jørgensen, The second-order approximate coupled cluster singles and doubles model CC2, Chem. Phys. Lett. 243 (1995) 409-418] now correctly predict the absorption spectra of Chls a and b and conclusively show for histidine, which is the most frequent axial ligand of magnesium in chlorophyll-protein complexes, that only slight differences ( Link ext;CL;TURB;ap;
1989 "Electronic structure calculations on workstation computers: The program system Turbomole", R. Ahlrichs; M. Bär; M. Häser; H. Horn; C. Kölmel. Chem.
Phys. Lett., 162(3), 165–169, (1989), DOI: 10.1016/0009-2614(89)85118-8
The original TURBOMOLE paper. Link ext;TURB;
2011 "The accuracy of dipole moments from spin-component scaled CC2 in ground and electronically excited states", A. Hellweg, J. Chem. Phys. 134, 064103 (2011), DOI: 10.1063/1.3549818 The accuracy of dipole moments calculated from wave function methods based on second-order perturbation theory is investigated in the ground and electronically excited states. Results from the approximate coupled-cluster singles-and-doubles model, CC2, Møller–Plesset perturbation theory, MP2, and the algebraic diagrammatic construction through second-order, ADC(2), are discussed together with the spin-component scaled and the scaled opposite-spin variants of these methods. Link CL;TURB;
2013 "Heuristic control of kinetic energy in dynamic reaction coordinate calculations", A. Hellweg, J. Comp. Chem. 34, 21, pp. 1835–1841, 2013, DOI: 10.1002/jcc.23332 In this work, a heuristic control methodology of atomic kinetic energies in DRC calculations using fuzzy logic is proposed. A diversified test set of 10 reactions has been collected to examine the performance of this approach. Fuzzy rule-based models are found to be a convenient way to make the determination of accessible paths of chemical reactions computationally efficient. Link CL;TURB;
2013 "On the formation of the formate anion: Insights from population analyses", A. Witt, A. Hellweg, Comp. and Theo. Chem., 1012, 2013, pp. 8–13, DOI: 10.1016/j.comptc.2013.02.012 The pathway for the formation of the formate anion View the MathML sourceHCO2- from CO and OH− via an HOCO− intermediate is investigated by means of state-of-the-art density functional theory calculations. Computations with coupled-cluster singles-and-doubles with perturbative corrected triples and the inclusion of the explicitly correlated F12 methodology have been applied for highly accurate reference data at the stationary points. Link CL;ext;TURB;
2008 "Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states", A. Hellweg, S. A. Grün, C. Hättig, Phys. Chem. Chem. Phys., 2008,10, 4119-4127 DOI: 10.1039/B803727B A generalization of the spin-component scaling and scaled opposite-spin modifications of second-order Møller–Plesset perturbation theory to the approximate coupled-cluster singles-and-doubles model CC2 (termed SCS-CC2 and SOS-CC2) is discussed and a preliminary implementation of ground and excited state energies and analytic gradients is reported. Link CL;ext;TURB;
2012 "thermocalc — A poor man's approach to computational thermochemistry", A. Hellweg, M. Diedenhofen, U. Huniar, J. Comp. Chem., 33, 8, pp. 881–886, 2012, DOI: 10.1002/jcc.22918 We present thermocalc, a Perl module to perform the automated calculation of atomization energies and heats of formation for lists of molecules. The methods used are based on density functional theory and second-order perturbation theory to ensure that data sets of medium sized to large molecules can be run at reasonable throughput rates. Link CL;TURB;
2009 "Determining the internal rotations of p-thiocresol", A. Hellweg, Chem. Phys. Letters, 475, 4–6, 25 2009, pp. 198–201, DOI: 10.1016/j.cplett.2009.05.046 Presents findings about the very low barriers hindering the internal rotations of p-thiocresol from microwave spectroscopy and ab initio calculations. Link CL;TURB;
2008 "Inversion, internal rotation, and nitrogen nuclear quadrupole coupling of p-toluidine as obtained from microwave spectroscopy and ab initio calculations", A. Hellweg, Chem. Phys., 344, 3, 2008, pp. 281–290, DOI: 10.1016/j.chemphys.2008.01.019 A highly accurate combined experimental and theoretical investigation has been conducted on p-toluidine (4-methylaniline) in its vibrational and electronic ground state. Link CL;TURB;
2008 "Cluster-based density-functional approach to quantum transport through molecular and atomic contacts", F. Pauly, J. K. Viljas, U. Huniar, M. Häfner, S. Wohlthat, M. Bürkle, J. C. Cuevas, G Schön, New J. Phys. 10 125019 DOI: 10.1088/1367-2630/10/12/125019 We present a cluster-based approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to describe transport are extracted from finite clusters. Link CL;ext;TURB;
2012 "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, M. Kess, M. Diedenhofen, A. Klamt, M. Kaupp
J. Chem. Theory Comput., 2012, 8 (11), pp 4189–4203
An application of direct COSMIO-RS (DCOSMO-RS) Link CL;ext;otherP;ap;
2012 "Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination", P. Deglmann, S. Schenk, J. Comp. Chem., 33 (14), 2012, pp. 1304-13020, DOI: 10.1002/jcc.22961 A solvation treatment involving the COSMO-RS method is assessed for chemical reactions involving ionic species. The treatment leads to improved results, i.e., errors of only around 10 kJ/mol for both protic and aprotic solvents. The examples discussed here comprise protolysis reactions and organo halide heterolysis, for both of which a comparison with reliable experimental data is possible. Link ext;c-rs;ap;th
2014 "Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3", R. Sure , J. Antony, S. Grimme, J. Phys. Chem. B, 2014, 118 (12), pp 3431–3440 DOI: 10.1021/jp411616b Prediction of host guest association free energies by using DFT+D3 and TURBOMOLE for the SAMPL4 challenge. The required free energy of solvation in solution is contributed by COSMOtherm precitions. Link ext;c-rs;ap;turb
2014 "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, 2014, pp. 134–143, DOI: 10.1016/j.fluid.2014.10.018 This article applies COSMO-RS to the problem of extracting rare earth metal salts NdCl3 and DyCl3 from an aqueous solution using Ionic Liquid (IL) extraction solvents. A comprehensive screening with 4400 different ILs was conducted. The most promising candidates with the highest selectivity in the extraction process were validated by experiment. Link CL;ext;c-rs;ap
2014 "Consideration of dimerization for property prediction with COSMO-RS-DARE" T. Sachsenhauser, S. Rehfeldt, A. Klamt, F. Eckert, H. Klein, Fluid Phase Equilibria 382 (2014), 89–99, DOI: 10.1016/j.fluid.2014.08.030 This article presents COSMO-RS-DARE an extension of COSMO-RS theory for consideration of dimerization when predicting liquid phase properties. Link CL;ext;c-rs;ap
2015 "Virtual hydrate screening and coformer selection for improved relative humidity stability" Y. A. Abramov, CrystEngComm, 2015,17, 5216-5224, DOI: 10.1039/C4CE02523G It is demonstrated that excess energies as computed by COSMO-RS provide the most efficient way of virtual screening of hydration propensity of solid pharmaceutical compounds. Link ext;c-rs;ap
2015 "Predicting Storage–Lipid Water Partitioning of Organic Solutes from Molecular Structure" A. Geisler, L. Oemisch, S. Endo, and K.-U. Goss, Environ. Sci. Technol., 2015, 49 (9), pp 5538–5545, DOI: 10.1021/es506336m A comparison of KOWWIN, ABSOLV, SPARC and COSMOtherm for their ability to predict water / storage-lipid partitioning. Link ext;c-rs;ap
2015 "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 (2015), pp. 72-79
DOI: 10.1016/j.comptc.2015.03.016
The purpose of this study was to select the most effective ionic liquid (IL) extraction solvents for NdF3 using a theoretical conductor-like screening model for real solvents (COSMO-RS) for predefined NdF3-IL systems. Chemical potentials of NdF3 were predicted in 900 hydrophobic ILs. This study shows that the COSMO-RS approach can be applied before conducting extensive experiments to quickly screen the affinity of any rare earth element for many IL systems. Link CL;ext;c-rs;ap
2015 "On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”", A. Klamt, B. Mennucci, J. Tomasi, V. Barone, C. Curutchet, M. Orozco and F. J. Luque, Acc. Chem. Res., 2009, 42 (4), pp 489–492 DOI: 10.1021/ar800187p A comment on a method comparison for free energy of solvation data regardingt the SM8 model. Provides COSMO-RS accuracy data for the SM8 set. Link CL;ext;c-rs;th
2015 "Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS", J. Reinisch, A. Klamt, Ind. Eng. Chem. Res., 2015, 54 (51), pp 12974–12980, DOI: 10.1021/acs.iecr.5b03083 This paper presents a simple method for the prediction of pure compound flash points. It also demonstrates how COSMO-RS can be used to predict mixture flash points from pure compound flash points. Link CL;c-rs;ap
2016 "COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects", A. Klamt, J. Phys. Chem. A, Article ASAP, DOI: 10.1021/acs.jpca.6b00757 This article presents a fundamental theoretical advancement of the COSMO-RS theory regarding the correct concentration dependence of interactions. The new theory COSMO-RSC adds a correction for the correlation of neighbored interaction sites, which has been generally neglected in COSMO-RS and other quasi-chemical models. Link CL;c-rs;th
2016 "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., DOI: 10.1007/s10822-016-9927-y Presents the COSMOtherm based cyclohexane-water LogD predcitions for 53 drug like molecules within the 2016 SAMPL5 challenge. COSMOtherm provides the best overall predictions among all contributions. Link CL;c-rs;ap
2016 "Predictive screening of ionic liquids for dissolving cellulose and experimental verification", Yan-Rong Liu, Kaj Thomsen, Yi Nie, Suo-Jiang Zhang and Anne S. Meyer,
Green Chem., 2016,18, 6246-6254, DOI: 10.1039/c6gc01827k
In this work 357 ionic liquids (ILs) formed from 17 cations and 21 anions were selected for evaluation of their ability to dissolve cellulose by COSMO-RS Link c-rs;ap;ext
2017 "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 Industrial & Engineering Chemistry Research 2017, 56 (3), pp 788–798 doi:10.1021/acs.iecr.6b03857 In this publication we present the results of a project to screen millions of chemical substances for their ability to act as a working fluid in an automobile Rankine cycle. Link c-rs;ap;CL;ext
2016 "Computational Screening of Drug Solvates." C. Loschen, A. Klamt, Pharmaceutical Research 2016, 33, 2794." doi:10.1007/s11095-016-2005-2 This paper descibes the application of our cocrystal screening methodology to the screening for possible solvate formation. Link c-rs;ap;CL
2017 "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." M. Preißinger, J. A. H. Schwöbel, A. Klamt, and D. Brüggemann (2017). Applied Energy, 206, 887-899. This article presents the application of COSMOtherm screening results in the automotive industry, searching for optimal working fluids in thermodynamic organic Rankine cycles. Link c-rs;ap;CL;ext

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