The DOI matches its Crossref record; 19 of the 19 references it cites were found in a registry or an index.
COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
Open accessAbstract
The most recent algorithmic enhancements of the COSMO solvation model are presented and the implementation in the TURBOMOLE program package is described. Three demonstrative applications covering homogeneous catalysis, tautomeric equilibria, and binary phase diagrams show the efficiency and general applicability of the approach. Especially when combined with the COSMO-RS extension, the method very reliably predicts thermodynamic properties of liquid mixtures.
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Cites
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Cited by
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Effect of interlayer anions on [NiFe]-LDH nanosheet water oxidation activity
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Mutual Solubilities of Water and Hydrophobic Ionic Liquids
Freire, M. G., Neves, C. M. S. S., Carvalho, P. J., Gardas, R. L., Fernandes, A. M., Marrucho, I. M., Santos, L. M. N. B. F., & Coutinho, J. A. P. (2007) · The Journal of Physical Chemistry B · doi:10.1021/jp076271e · Cited by 411
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Self-citationElucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2
Wong, S. D., Srnec, M., Matthews, M. L., Liu, L. V., Kwak, Y., Park, K., Bell III, C. B., Alp, E. E., Zhao, J., Yoda, Y., et al. (2013) · Nature · doi:10.1038/nature12304 · Cited by 254
Metadata
- Authors
- Schäfer, A., Klamt, A., Sattel, D., Lohrenz, J. C. W., & Eckert, F.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2000
- Volume
- 2
- Issue
- 10
- Pages
- 2187-2193
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W1995507794
- Cited by
- 695
- References
- 19
- FWCI
- 4.98
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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