full list
Review articles
General theory and methodical development
Validation and application examples

COSMO and Quantum Chemistry

Theory
Applications

 

COSMO-RS/COSMOtherm: Review articles

• A new review of COSMO-RS by Klamt, Eckert, and Arlt has just appeared in the first issue of Annual Reviews of Chemical Biochemical Engineering.
  The article is currently freely available.
• "COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", Andreas 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. Description. List of Errata in the COSMO-RS Book
• "Fast Solvent Screening via Quantum Chemistry: COSMO-RS Approach", Frank Eckert and Andreas 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. Abstract.

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COSMO-RS/COSMOtherm: General theory and methodical development

• "Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach.", Frank Eckert, Michael Diedenhofen, Andreas Klamt Molecular Physics, 108, 229 - 241 (2010).
  
  This article presents a COSMOtherm methodology for the prediction of acid pKA dissociation constants using an implicit/explicit solvation approach. Article-DOI: 10.1080/00268970903313667.
• "Predicting the Critical Micelle Concentrations of Aqueous Solutions of Ionic Liquids and Other Ionic Surfactants", U. Preiss [a], C. Jungnickel [b], J. Thçming [c], Ingo Krossing *[a], J. Łuczak [b], M. Diedenhofen [d], and A. Klamt [d, e] Chemistry - A European Journal (July 2009).
  
  In this paper COSMO-RS derived descriptors are successfully used for the quantitative description of the critical micelle contrations (CMCs) of ionic liquids. Article-DOI: 10.1002/chem.200900024.
• "Prediction of acidity in acetonitrile solution with COSMO-RS", Frank Eckert, Ivo Leito, Ivari Kaljurand, Agnes Kütt, Andreas Klamt, Michael Diedenhofen Journal of Computational Chemistry 30, 799-810 (2009).
  
  Presents COSMOtherm methodology for the prediction of acid pKA dissociation constants in nonaqueous solvent acetonitrile. Abstract, Article-DOI: 10.1002/jcc.21103.
• 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.
  Article-DOI: 10.1021/jp801736k.
• Challenge of Drug Solubility Prediction
  A Klamt, BJ 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 ΔGfus , are giving rise to a substantial noise level.
• "Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm", Andreas Klamt, and Frank Eckert, Fluid Phase Equilibria 260, 183-189 (2007).
  
  Presents a novel approach for fine-tuning and adjustment of COSMOtherm predictions to experimental data. Abstract, Article-DOI: 10.1016/j.fluid.2007.07.055.
• "Prediction of Solubility with COSMO-RS", Frank Eckert, in Developments and Applications in Solubility, Trevor Letcher, (Ed.), The Royal Society of Chemistry, UK (2006), ISBN: 0-85404-372-1, ISBN-13 978 0 85404 372 9.
  
  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. Book Homepage, IUPAC Project-Abstract.
• "Prediction of Blood-Brain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments", Karin Wichmann, Michael Diedenhofen, and Andreas 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. Abstract, Article-DOI: 10.1021/ci600385w.
• "Accurate prediction of basicity in aqueous solution with COSMO-RS", Frank Eckert and Andreas Klamt, Journal of Computational Chemistry 27, 11-19 (2006).
  
  Presents COSMOtherm methodology for and application of the prediction of pKA basicity. Abstract, Article-DOI: 10.1002/jcc.20309.
• "COSMOsim: Bioisosteric Similarity Based on COSMO-RS s-Profiles", Michael Thormann, Andreas Klamt, Martin Hornig and Michael Almstetter, J. Chem. Inf. Model. 46, 1040 -1053 (2006).
  
  Presents COSMOsim, a novel approach for the quantification of drug similarity. Abstract, Article-DOI: 10.1021/ci050464m.
• "COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry", Martin Hornig and Andreas Klamt, J. Chem. Inf. Model. 45, 1169 -1177 (2005).
  
  Presents COSMOfrag, a high throughput screening tool based on COSMOtherm. Abstract, Article-DOI: 10.1021/ci0501948.
• "Use of Surface Charges from DFT Calculations To Predict Intestinal Absorption", Ron Jones, Paul C. Connolly, Andreas Klamt and Michael Diedenhofen, J. Chem. Inf. Model. 45, 1337 -1342 (2005).
  
  Presents COSMOtherm application to the correlation and prediction of intestinal absorption. Abstract, Article-DOI: 10.1021/ci049653f.
• "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 and Michael E. Beck, Journal of Physical Chemistry A 107, 9380-9386 (2003).
  
  Presents COSMOtherm applications to the prediction of pKA acidity. Abstract, Article-DOI: 10.1021/jp034688o.
• "COSMOSPACE: Alternative to Conventional Activity-Coefficient Models", Andreas Klamt, Gerard J. P. Krooshof, and Ross 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.
• "Prediction Of Soil Sorption Coefficients With A Conductor-Like Screening Model For Real Solvents", Andreas Klamt, Frank Eckert and Michael Diedenhofen, Environmental Toxicology and Chemistry, 21, 2562-2566 (2002).
  
  Presents COSMOtherm applications to the correlation and prediction of soil-sorption coefficients. Abstract.
• "A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt", Andreas M. Zissimos, Michael H. Abraham, Andreas Klamt, Frank Eckert and John 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. Abstract.
• "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. Abstract.
• "Prediction of aqueous solubility of drugs and pesticides with COSMO-RS", Andreas Klamt, Frank Eckert, Martin Hornig, Michael E. Beck and Thorsten Bürger, J. Comp. Chem. 23, 275-281 (2002).
  
  Presents the most reliable, predictive method for aqueous solubility of drugs and pesticides.
• "COSMO-RS: a novel view to physiological solvation and partition questions", Andreas Klamt, Frank Eckert and Martin Hornig, Journal of Computer-Aided Molecular Design 15, 355-365 (2001).
  
  Presents applications of COSMO-RS to problems of biochemistry and the life sciences. Abstract.
• "COSMO-RS: A novel way from Quantum Chemistry to Free Energy, Solubility and General QSAR-Descriptors for Partitioning", Andreas Klamt and Frank 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.
• "COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids", Andreas Klamt and Frank 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. Abstract.
• "Refinement and Parametrization of COSMO-RS", Andreas Klamt, Volker Jonas, Thorsten Bürger and John C. W. Lohrenz, J. Phys. Chem. A 102, 5074-5085 (1998).
  
  Presents an improved version of the COSMO-RS and tests its properties against a large number of chemical reactions and solvents. Abstract.
• "Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena", Andreas Klamt, J. Phys. Chem., 99, 2224-2235 (1995).
  
  Presents the COSMO-RS approach and gives a first glimpse of its high accuracy and wide applicability to chemical problems in solution. Abstract.

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COSMO-RS/COSMOtherm: Validation and application examples

• "Predicting Adsorption of Organic Chemicals at the Air-Water Interface".
  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.
  
  Kai-Uwe Goss, J. Phys. Chem. A 2009, 113, 12256-12259
  Article-DOI: 10.1021/jp907347p.
• Blind prediction test of free energies of hydration with COSMO-RS
  COSMOtherm yielded the most accurate blind predictions of the hydration free energies for a set of very demanding compound in the SAMPL2 challenge. doi:10.1007/s10822-010-9354-4
  
  Klamt A., Diedenhofen M.
• 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)". interscience/122686490
  
  P. Deglmann, I. Müller, F. Becker, A. Schäfer, K. Hungenberg, H. Weiß: 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, Macromolecular Reaction Engineering, 2009, 3, 496 - 515.
• "A Case Study in the Pre-Calculation of Henry Coefficients" R. Franke, B. Hannebauer, S. Jung, Chemical Engineering & Technology, Volume 33 Issue 2, Pages 251 - 257, Article-DOI: 10.1002/ceat.200900505
  
  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.
• MacDonald, S. M., Opallo, M., Klamt, A., Eckert, F., Marken, F., 2008. Probing carboxylate Gibbs transfer energies via liquid vertical bar liquid transfer at triple phase boundary electrodes: ion-transfer voltammetry versus COSMO-RS predictions. 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. Article-DOI: doi=b803582b.
• "Butadiene Purification Using Polar Solvents. Analysis of Solution Nonideality Using Data and Estimation Methods", Paul M. Mathias, J. Richard Elliott, Jr., and Andreas 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. Abstract, Article-DOI: 10.1021/ie070774p.
• "Prediction of the vapor pressure and vaporization enthalpy of 1-/n/-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids", Michael Diedenhofen, Andreas Klamt, Kenneth Marsh and Ansgar Schäfer, Phys. Chem. Chem. Phys. 2007, *9*, 4653 - 4656
  Article-DOI: b706728c.
• "COSMO-RS and UNIFAC in Prediction of Micelle/Water Partition Coefficients", Liudmila Mokrushina, Matthias Buggert, Irina Smirnova, Wolfgang Arlt, and Reinhard 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. Abstract, Article-DOI: 10.1021/ie0704849.
• "Density and Molar Volume Predictions Using COSMO-RS for Ionic Liquids. An Approach to Solvent Design", Jose Palomar, Victor R. Ferro, Jose S. Torrecilla, and Francisco 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. Abstract, Article-DOI: 10.1021/ie070445x.
• "Solubility of sodium diclofenac in different solvents", L.Fele Zilnik, A. Jazbinsek, A. Hvalab, F. Vrecer, Andreas 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. Abstract, Article-DOI: 10.1016/j.fluid.2007.07.020.
• "(Liquid + liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones", Urszula Domanska, Aneta Pobudkowska and Frank 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. Abstract, Article-DOI: 10.1016/j.jct.2005.07.024.
• "Liquid-liquid equilibria in the binary systems (1,3-dimethylimidazolium, or 1-butyl-3-methylimidazolium methylsulfate + hydrocarbons)", Urszula Domanska, Aneta Pobudkowska and Frank 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. Abstract, Article-DOI: 10.1039/b514521j.
• "Application of the Conductor-like Screening Model for Real Solvents for Prediction of the Aqueous Solubility of Chlorobenzenes Depending on Temperature and Salinity", SYLWIA OLESZEK-KUDLAK, MARIUSZ GRABDA, ETSURO SHIBATA, FRANK ECKERT and TAKASHI 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. Abstract, Article-DOI: 10.1897/04-100R1.1.
• "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. Abstract, Article-DOI: 10.1016/j.jct.2005.04.013.
• "Thermodynamics of Phase and Chemical Equilibrium in a Strongly Nonideal Esterification System", Sascha Grob and Hans Hasse, J. Chem. Eng. Data, 50, 92-101 (2005).
  
  Application of COSMO-RS to a complex reaction/separation problem. Abstract, Article-DOI: DOI:10.1021/je0498199.
• "Vapor-liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods", Dana Constantinescu, Andreas Klamt and Dan Geana, Fluid Phase Equilibria, 231, 231-238 (2005).
  
  Application of COSMO-RS in predictions of vapor-liquid equilibria at high temperatures and pressures. Abstract, Article-DOI: 10.1016/j.fluid.2005.01.014.
• "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. Abstract, Article-DOI: DOI:/10.1016/j.fluid.2004.10.019.
  
  
• "Prediction of Solubility of Drugs by Conductor-like Screening Model-Real Solvents", Hirotaka IKEDA, Kouji CHIBA, Atsushi KANOU and Noriaki 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.
• "Prediction of vapor liquid equilibria using COSMOtherm", Andreas Klamt and Frank 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). Abstract, Article-DOI: 10.1016/j.fluid.2003.08.018.
• "Hygroscopic properties of levoglucosan and related organic compounds characteristic to biomass burning aerosol particles", Michihiro Mochida and Kimitaka Kawamura, JOURNAL OF GEOPHYSICAL RESEARCH, 109, D21202/1-D21202/8 (2004).
  
  Application of COSMO-RS to assess hygroscopicity of organics from biomass burning. Article-DOI: 10.1029/2004JD004962, full article download.
• "A critical assessment on two predictive models of binary vapor-liquid equilibrium", Michael Neiman , Hansong Cheng , Virpul Parekh , Brian Peterson and Kamil 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. Abstract, Article-DOI: DOI=b400322e.
• "COSMO-RS Predictions in Chemical Engineering-A Study of the Applicability to Binary VLE". Oliver Spuhl and Wolfgang Arlt, Industrial and Enigineering Chemistry Research, 43, 852-861 (2004).
  
  Systematic Assessment of the COSMO-RS model in the prediction of binary VLE properties.
• "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.
• "Experimentelle Untersuchung und Modellierung von Reaktion und Phasengleichgewicht am Beispiel des Stoffsystems n-Butanol - Essigsaeure - n-Butylacetat - Wasser", Sascha 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: Download.
• "Prediction of Halocarbon Thermodynamics with COSMO-RS", Frank Eckert and Andreas Klamt, Fluid Phase Equilibria 210, 117-141 (2003).
  
  Presents COSMOtherm applications to the prediction of thermodynamic properties of hydrofluoro-, hydrochloro- and mixed halocarbon compounds. Abstract, Article-DOI: 10.1016/S0378-3812(03)00166-3.
  
  
• "Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS", Michael Diedenhofen, Frank Eckert and Andreas 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. Abstract, Article-DOI: 10.1021/je025626e.
• "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. Abstract, Article-DOI: 10.1021/ie020974v.
• "Prediction of the mutual solubility of hydrocarbons and water with COSMO-RS", Andreas Klamt, Fluid Phase Equilibria, 206, 223-235 (2003).
  
  COSMOtherm application to the prediction and analysis of hydrocarbon - water solubility and activity coefficients. Article-DOI: 10.1016/S0378-3812(02)00322-9.
• "Extractive Distillation: A Review", Zhigang Lei, Chengyue Li and Biaohua Chen, Separation and Purification Reviews 32, 121-213 (2003).
  
  Review article on extractive distillation including an application of COSMO-RS.
• "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.
• "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", Robert Franke, Cornelia Borgmann, Dieter Hess and Klaus-Diether 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.
• "Room Temperature Ionic Liquids as Replacements for Conventional Solvents - A Review", Kenneth N. Marsh, Alex Deev, Alex C-T. Wu, Emma 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.
• "Validation of the COSMO-RS method: Six Binary Systems", Frank Eckert and Andreas Klamt, Industrial and Engineering Chemistry Research 40, 2371-2378 (2001).
  
  Presents COSMOtherm applications to VLE and LLE of industrial relevance and compares them to UNIFAC. Abstract, Article-DOI: 10.1021/ie0009132.

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COSMO and Quantum Chemistry: Theory

• "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)", Sebastian Sinnecker, Arivazhagan Rajendran, Andreas Klamt, Michael Diedenhofen, and Frank 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. Abstract, Article-DOI: 10.1021/jp056016z.
• "Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)", Silmar Andrade do Monte, Thomas Müller, Michal Dallos, Hans Lischka, Michael Diedenhofen and Andreas 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.
• "COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems", Ansgar Schäfer, Andreas Klamt, Diana Sattel, John C. W. Lohrenz and Frank Eckert, Phys. Chem. Chem. Phys. 2, 2187-2193 (2000).
  
  Presents the implementation of the refined COSMO into the TURBOMOLE ab initio quantum chemistry program and demonstrates its capabilities on some applications. Abstract, full paper download.
• "COSMO and COSMO-RS", Andreas 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.
• "First principles implementation of solvent effects without outlying charge error", Kim Baldridge and Andreas Klamt, J. Chem. Phys. 106, 66622-66633 (1997).
  
  Presents the implementation of the refined COSMO into the GAMESS ab initio quantum chemistry program.
• "Treatment of outlying charge in continuum solvation models", Andreas Klamt and Volker Jonas, J. Chem. Phys. 105, 9972-9980 (1996).
  
  Presents some methodological refinements of COSMO, increasing the accuracy and reliability of this model.
• "Incorporation of solvent effects into density functional calculations of molecular energies and geometries", Jan Andzelm, Christoph Kölmel and Andreas Klamt, J. Chem. Phys. 103, 9312-9320 (1995).
  
  Implementation of COSMO into the Density Functional program DMol.
• "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.

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COSMO and Quantum Chemistry: Applications

• "TmoleX - A graphical user interface for TURBOMOLE".
  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.
  
  Claudia Steffen, Klaus Thomas, Uwe Huniar, Arnim Hellweg, Oliver Rubner, Alexander Schroer, Article-DOI: 10.1002/jcc.21576.
• "COSMO-RS as a tool for property prediction of IL mixtures - A review". In this article we give an overview of the various approaches and methodological differences used in this context by different groups.
  
  Michael Diedenhofen and Andreas Klamt, Article-DOI: 10.1016/j.fluid.2010.02.002.
• "Calculation of UV/Vis Spectra in Solution", A. Klamt, J. Phys. Chem. 3349-3353 (1996).
  
  Application of the COSMO-MOPAC model to the theoretical calculation of UV/Vis spectra. Abstract.
• "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).
• Since the publication of the COSMO model in 1993 it has found numerous applications by theoretical and experimental chemists in a wide variety of research fields. Thus, a thorough review of the literature cannot be given here. However, the interested reader is referred to some current reviews in the field of computational chemistry and solvation which cover up quite a large amount of the work done in this field: See e.g.
  
  J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 105, 2999-3093 (2005).
  
  C. J. Cramer and D. G. Truhlar, Chem. Rev. 99, 2161-2200 (1999).
  
  C. J. Cramer and D. G. Truhlar Rev. Comp. Chem., Volume IV, K. B. Lipkowitz and D. Boyd Eds. (VCH, New York, 1995)