Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: the roles of global orbital cut-off and COSMO solvent radius-Reference-Cited by-同舟云学术

Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: the roles of global orbital cut-off and COSMO solvent radius

Published:2019-05-28 Issue:6 Volume:138 Page:
ISSN:1432-881X
Container-title:Theoretical Chemistry Accounts
language:en
Short-container-title:Theor Chem Acc

Author:

Wahab Olaide O.,Olasunkanmi Lukman O.,Govender Krishna K.,Govender Penny P.

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry

Link

http://link.springer.com/content/pdf/10.1007/s00214-019-2470-x.pdf

Reference48 articles.

1. Klamt A, Schüürmann G (1993) COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans 2(5):799–805

2. Andzelm J, Kölmel C, Klamt A (1995) Incorporation of solvent effects into density functional calculations of molecular energies and geometries. J Chem Phys 103(21):9312–9320

3. Klamt A (2011) The COSMO and COSMO-RS solvation models. Wiley Interdiscip Rev Comput Mol Sci 1(5):699–709

4. Klamt A (1995) Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. J Phys Chem 99(7):2224–2235

5. Klamt A, Jonas V, Bürger T, Lohrenz JC (1998) Refinement and parametrization of COSMO-RS. J Phys Chem A 102(26):5074–5085

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