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Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics
Article . 2000 . Peer-reviewed
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https://dx.doi.org/10.1039/b00...
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COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2000Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 2, pages 2,187-2,193 (issn: 1463-9076, eissn: 1463-9084, Copyright policy )
Authors: Ansgar Schäfer; Andreas Klamt; Diana Sattel; John C. W. Lohrenz; Frank Eckert;

doi: 10.1039/b000184h

COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

Abstract

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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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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