(Q57829033)

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The COSMO and COSMO-RS solvation models

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title

The COSMO and COSMO-RS solvation models (English)

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main subject

computational mathematics

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Andreas Klamt

1

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publication date

28 April 2011

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published in

Wiley Interdisciplinary Reviews: Computational Molecular Science

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volume

1

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issue

5

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page(s)

699-709

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cites work

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

Quantum mechanical continuum solvation models.

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reference URL

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21 January 2018

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

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Crossref

reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

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Crossref

reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

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21 January 2018

Reaction field treatment of charge penetration

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

van der Waals Volumes and Radii

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS†

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

Drug Solubility and Reaction Thermodynamics

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

Ambient gas/particle partitioning. 3. Estimating partition coefficients of apolar, polar, and ionizable organic compounds by their molecular structure.

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

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21 January 2018

First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

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21 January 2018

Prediction of acidity in acetonitrile solution with COSMO-RS

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles

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Crossref

reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

Blind prediction test of free energies of hydration with COSMO-RS

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reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

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).

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stated in

Crossref

reference URL

https://api.crossref.org/works/10.1002%2FWCMS.56

retrieved

21 January 2018

Identifiers

DOI

10.1002/WCMS.56

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(Q57829033)

The COSMO and COSMO-RS solvation models

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