Found: 24
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COSMO-RS based predictions for the SAMPL6 logP challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 385, doi. 10.1007/s10822-019-00259-z
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- Article
New Molecular Descriptors to Identify Surfactants and Solubilizers from Electron Density Distributions.
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- Journal of Surfactants & Detergents, 2019, v. 22, n. 5, p. 1039, doi. 10.1002/jsde.12225
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- Article
A refined cavity construction algorithm for the conductor‐like screening model.
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- Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1648, doi. 10.1002/jcc.25342
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- Article
Theoretische Chemie -- mehr als Quantenchemie.
- Published in:
- Nachrichten aus der Chemie, 2018, v. 66, n. 1, p. 19, doi. 10.1002/nadc.20184064458
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- Article
Cover Image, Volume 8, Issue 1.
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- WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1356
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- Article
The COSMO and COSMO-RS solvation models.
- Published in:
- WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1338
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- Article
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 959, doi. 10.1007/s10822-016-9927-y
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- Article
Computational Screening of Drug Solvates.
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- Pharmaceutical Research, 2016, v. 33, n. 11, p. 2794, doi. 10.1007/s11095-016-2005-2
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- Article
Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering.
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- Journal of Pharmacy & Pharmacology, 2015, v. 67, n. 6, p. 803, doi. 10.1111/jphp.12376
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- Publication type:
- Article
Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 169, doi. 10.1007/s10822-013-9701-3
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- Article
3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D.
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- Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-O13
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- Publication type:
- Article
Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 669, doi. 10.1007/s10822-012-9576-8
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- Article
COSMOsim3D for drug-similarity, alignment, and molecular field analysis.
- Published in:
- 2012
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- Publication type:
- Abstract
The COSMO and COSMO-RS solvation models.
- Published in:
- WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 699, doi. 10.1002/wcms.56
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- Publication type:
- Article
Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge.
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- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 6/7, p. 621, doi. 10.1007/s10822-010-9332-x
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- Publication type:
- Article
Blind prediction test of free energies of hydration with COSMO-RS.
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- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 357, doi. 10.1007/s10822-010-9354-4
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- Publication type:
- Article
Prediction of acidity in acetonitrile solution with COSMO-RS.
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- Journal of Computational Chemistry, 2009, v. 30, n. 5, p. 799, doi. 10.1002/jcc.21103
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- Publication type:
- Article
Accurate prediction of basicity in aqueous solution with COSMO-RS.
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- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 11, doi. 10.1002/jcc.20309
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- Publication type:
- Article
Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 78, doi. 10.1007/s00214-003-0530-7
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- Publication type:
- Article
PREDICTION OF SOIL SORPTION COEFFICIENTS WITH A CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS.
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- Environmental Toxicology & Chemistry, 2002, v. 21, n. 12, p. 2562, doi. 10.1002/etc.5620211206
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- Article
COSMOSPACE: Alternative to conventional activity-coefficient models.
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- AIChE Journal, 2002, v. 48, n. 10, p. 2332, doi. 10.1002/aic.690481023
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- Publication type:
- Article
Fast solvent screening via quantum chemistry: COSMO-RS approach.
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- AIChE Journal, 2002, v. 48, n. 2, p. 369, doi. 10.1002/aic.690480220
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- Publication type:
- Article
Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.
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- Journal of Computational Chemistry, 2002, v. 23, n. 2, p. 275, doi. 10.1002/jcc.1168
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- Publication type:
- Article
Vorhersage von Gaslöslichkeiten und Verteilungskoeffizienten aufgrund von Molekülorbitalrechnungen (COSMO) unter Berücksichtigung des Lösungsmitteleinflusses.
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- Chemie Ingenieur Technik (CIT), 1995, v. 67, n. 4, p. 476, doi. 10.1002/cite.330670412
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- Article