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Issue 10, 2012
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Large-scale ab initio calculations of archetypical ionic liquids

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Abstract

Fully ab initio large-scale calculations of archetypical ionic liquids consisting of up to eight ion pairs are presented for the first time. These are used to validate the computationally efficient Fragment Molecular Orbital approach applied to these semi-Coulombic systems, paving the way towards accurate prediction of their transport properties.

Graphical abstract: Large-scale ab initio calculations of archetypical ionic liquids

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Article information


Submitted
15 Aug 2011
Accepted
27 Sep 2011
First published
17 Oct 2011

Chem. Commun., 2012,48, 1493-1495
Article type
Communication

Large-scale ab initio calculations of archetypical ionic liquids

E. I. Izgorodina, J. Rigby and D. R. MacFarlane, Chem. Commun., 2012, 48, 1493
DOI: 10.1039/C1CC15056A

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