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Eckert, Frank, Diedenhofen, Michael, Klamt, Andreas (2010) Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach. Molecular Physics, 108. 229-241 doi:10.1080/00268970903313667

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Reference TypeJournal (article/letter/editorial)
TitleTowards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach
JournalMolecular Physics
AuthorsEckert, FrankAuthor
Diedenhofen, MichaelAuthor
Klamt, AndreasAuthor
Year2010 (February 10)Volume108
PublisherInforma UK Limited
DOIdoi:10.1080/00268970903313667Search in ResearchGate
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Mindat Ref. ID5980135Long-form Identifiermindat:1:5:5980135:9
GUID0
Full ReferenceEckert, Frank, Diedenhofen, Michael, Klamt, Andreas (2010) Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach. Molecular Physics, 108. 229-241 doi:10.1080/00268970903313667
Plain TextEckert, Frank, Diedenhofen, Michael, Klamt, Andreas (2010) Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach. Molecular Physics, 108. 229-241 doi:10.1080/00268970903313667
In(n.d.) Molecular Physics Vol. 108. Informa UK Limited

See Also

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Klamt, Andreas, Eckert, Frank, Diedenhofen, Michael, Beck, Michael E. (2003) First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale. The Journal of Physical Chemistry A, 107 (44). 9380-9386 doi:10.1021/jp034688o
Diedenhofen, Michael, Eckert, Frank, Klamt, Andreas (2003) Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS†. Journal of Chemical & Engineering Data, 48 (3) 475-479 doi:10.1021/je025626e
Eckert, Frank, Leito, Ivo, Kaljurand, Ivari, Kütt, Agnes, Klamt, Andreas, Diedenhofen, Michael (2009) Prediction of acidity in acetonitrile solution with COSMO-RS. Journal of Computational Chemistry, 30 (5). 799-810 doi:10.1002/jcc.21103
Eckert, Frank, Klamt, Andreas (2002) Fast solvent screening via quantum chemistry: COSMO-RS approach. AIChE Journal, 48 (2). 369-385 doi:10.1002/aic.690480220
Eckert, Frank, Klamt, Andreas (2006) Accurate prediction of basicity in aqueous solution with COSMO-RS. Journal of Computational Chemistry, 27 (1). 11-19 doi:10.1002/jcc.20309
Klamt, Andreas, Eckert, Frank, Hornig, Martin, Beck, Michael E., Bürger, Thorsten (2002) Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. Journal of Computational Chemistry, 23 (2). 275-281 doi:10.1002/jcc.1168
Wichmann, Karin, Diedenhofen, Michael, Klamt, Andreas (2007) Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments. Journal of Chemical Information and Modeling, 47 (1) 228-233 doi:10.1021/ci600385w
Klamt, Andreas, Eckert, Frank, Diedenhofen, Michael (2002) Prediction of soil sorption coefficients with a conductor-like screening model for real solvents. Environmental Toxicology and Chemistry, 21. 2562-2566 doi:10.1002/etc.5620211206
Sinnecker, Sebastian, Rajendran, Arivazhagan, Klamt, Andreas, Diedenhofen, Michael, Neese, Frank (2006) Calculation of Solvent Shifts on Electronicg-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS). The Journal of Physical Chemistry A, 110 (6). 2235-2245 doi:10.1021/jp056016z
Klamt, Andreas, Eckert, Frank, Diedenhofen, Michael (2009) Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds†. The Journal of Physical Chemistry B, 113 (14). 4508-4510 doi:10.1021/jp805853y
Klamt, Andreas, Diedenhofen, Michael (2015) Calculation of Solvation Free Energies with DCOSMO-RS. The Journal of Physical Chemistry A, 119 (21). 5439-5445 doi:10.1021/jp511158y
 
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