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There are 25304 results for: content related to: Integration of COSMO-based methodologies into commercial process simulators: Separation and purification of reuterin

  1. Optimized ionic liquids for toluene absorption

    AIChE Journal

    Volume 59, Issue 5, May 2013, Pages: 1648–1656, Jorge Bedia, Elia Ruiz, Juan de Riva, Victor R. Ferro, Jose Palomar and Juan Jose Rodriguez

    Version of Record online : 18 OCT 2012, DOI: 10.1002/aic.13926

  2. Development of a COSMO-RS based model for the calculation of phase equilibria in electrolyte systems

    AIChE Journal

    Thomas Gerlach, Simon Müller and Irina Smirnova

    Version of Record online : 31 JUL 2017, DOI: 10.1002/aic.15875

  3. The COSMO and COSMO-RS solvation models

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 5, September/October 2011, Pages: 699–709, Andreas Klamt

    Version of Record online : 28 APR 2011, DOI: 10.1002/wcms.56

  4. Selection of Biphasic Liquid Systems in Liquid-Liquid Chromatography Using Predictive Thermodynamic Models

    Chemical Engineering & Technology

    Volume 37, Issue 10, October, 2014, Pages: 1663–1674, Andreas Frey, Elisabeth Hopmann and Mirjana Minceva

    Version of Record online : 24 SEP 2014, DOI: 10.1002/ceat.201400234

  5. Design and screening of ionic liquids for C2H2/C2H4 separation by COSMO-RS and experiments

    AIChE Journal

    Volume 61, Issue 6, June 2015, Pages: 2016–2027, Xu Zhao, Qiwei Yang, Dan Xu, Zongbi Bao, Yi Zhang, Baogen Su, Qilong Ren and Huabin Xing

    Version of Record online : 25 MAR 2015, DOI: 10.1002/aic.14782

  6. Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination

    Journal of Computational Chemistry

    Volume 33, Issue 14, 30 May 2012, Pages: 1304–1320, Peter Deglmann and Stephan Schenk

    Version of Record online : 20 MAR 2012, DOI: 10.1002/jcc.22961

  7. Thermodynamic properties of 1-ETHYL-3-methylimidazolium methanesulphonate with aromatic sulphur, nitrogen compounds at T = 298.15–323.15 K and P = 1 bar

    The Canadian Journal of Chemical Engineering

    Volume 91, Issue 2, February 2013, Pages: 245–256, Ramalingam Anantharaj and Tamal Banerjee

    Version of Record online : 10 JAN 2012, DOI: 10.1002/cjce.21638

  8. Fast solvent screening via quantum chemistry: COSMO-RS approach

    AIChE Journal

    Volume 48, Issue 2, February 2002, Pages: 369–385, Frank Eckert and Andreas Klamt

    Version of Record online : 16 APR 2004, DOI: 10.1002/aic.690480220

  9. Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO-RS

    Propellants, Explosives, Pyrotechnics

    Volume 39, Issue 1, February 2014, Pages: 79–89, Sufian Alnemrat and Joseph P. Hooper

    Version of Record online : 7 NOV 2013, DOI: 10.1002/prep.201300071

  10. You have free access to this content
    Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering

    Journal of Pharmacy and Pharmacology

    Volume 67, Issue 6, June 2015, Pages: 803–811, Christoph Loschen and Andreas Klamt

    Version of Record online : 7 APR 2015, DOI: 10.1111/jphp.12376

  11. The COSMO and COSMO-RS solvation models

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Andreas Klamt

    Version of Record online : 28 SEP 2017, DOI: 10.1002/wcms.1338

  12. Evaluating the COSMO-RS Method for Modeling Hydrogen Bonding in Solution

    ChemPhysChem

    Volume 14, Issue 9, June 24, 2013, Pages: 1909–1919, Sofja Tshepelevitsh, Merit Oss, Astrid Pung and Prof. Ivo Leito

    Version of Record online : 29 APR 2013, DOI: 10.1002/cphc.201300186

  13. Accurate prediction of basicity in aqueous solution with COSMO-RS

    Journal of Computational Chemistry

    Volume 27, Issue 1, 15 January 2006, Pages: 11–19, Frank Eckert and Andreas Klamt

    Version of Record online : 18 OCT 2005, DOI: 10.1002/jcc.20309

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

    Journal of Computational Chemistry

    Volume 23, Issue 2, 30 January 2002, Pages: 275–281, Andreas Klamt, Frank Eckert, Martin Hornig, Michael E. Beck and Thorsten Bürger

    Version of Record online : 27 NOV 2001, DOI: 10.1002/jcc.1168

  15. Group contribution prediction of surface charge density profiles for COSMO-RS(Ol)

    AIChE Journal

    Volume 53, Issue 12, December 2007, Pages: 3231–3240, Tiancheng Mu, Jürgen Rarey and Jürgen Gmehling

    Version of Record online : 29 OCT 2007, DOI: 10.1002/aic.11338

  16. Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO-RS

    AIChE Journal

    Volume 63, Issue 9, September 2017, Pages: 3944–3954, Arnim Hellweg and Frank Eckert

    Version of Record online : 5 APR 2017, DOI: 10.1002/aic.15716

  17. Quantum chemical studies on the simultaneous interaction of thiophene and pyridine with ionic liquid

    AIChE Journal

    Volume 57, Issue 3, March 2011, Pages: 749–764, R. Anantharaj and Tamal Banerjee

    Version of Record online : 12 APR 2010, DOI: 10.1002/aic.12281

  18. Extractive distillation with ionic liquids: A review

    AIChE Journal

    Volume 60, Issue 9, September 2014, Pages: 3312–3329, Zhigang Lei, Chengna Dai, Jiqin Zhu and Biaohua Chen

    Version of Record online : 2 JUL 2014, DOI: 10.1002/aic.14537

  19. COSMO-RS Calculations of Partition Coefficients: Different Tools for Conformation Search

    Chemical Engineering & Technology

    Volume 32, Issue 6, June, 2009, Pages: 977–986, M. Buggert, C. Cadena, L. Mokrushina, I. Smirnova, E. J. Maginn and W. Arlt

    Version of Record online : 2 JUN 2009, DOI: 10.1002/ceat.200800654

  20. Extractive distillation with the mixture of ionic liquid and solid inorganic salt as entrainers

    AIChE Journal

    Volume 60, Issue 8, August 2014, Pages: 2994–3004, Zhigang Lei, Xiaomin Xi, Chengna Dai, Jiqin Zhu and Biaohua Chen

    Version of Record online : 9 MAY 2014, DOI: 10.1002/aic.14478