The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents
Abstract
The conductor-like screening model for real solvents (COSMO-RS) has been implemented in the Amsterdam density functional program. The surface building routines now allow for finer discretization of the GEPOL-based surfaces, and an additional surface due to Delley has been incorporated. One problem identified is the need for accurate density fitting in the region of the surface points. Another difficulty is the need to explicitly state for which atoms the hydrogen-bonding term applies. We present some vapour–liquid equilibrium curves of binary solvent systems to demonstrate the utility of the method.
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Cites
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
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Gas Solubility in Ionic Liquids
Lei, Z., Dai, C., & Chen, B. (2014) · Chemical Reviews · doi:10.1021/cr300497a · Cited by 1,038
The COSMO and COSMO‐RS solvation models
Klamt, A. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.56 · Cited by 849
Metadata
- Authors
- Pye, C. C., Ziegler, T., van Lenthe, E., & Louwen, J. N.
- Venue
- Canadian Journal of Chemistry
- Publisher
- Canadian Science Publishing
- Published
- 2009-07
- Volume
- 87
- Issue
- 7
- Pages
- 790-797
- ISSN
- 0008-4042 (ISSN-L)
- 1480-3291
- OpenAlex
- W1972810406
- Cited by
- 255
- References
- 1
- FWCI
- 4.46
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pye, C. C., Ziegler, T., van Lenthe, E., & Louwen, J. N. (2009). An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents. Canadian Journal of Chemistry. https://doi.org/10.1139/v09-008
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