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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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Publication details

The article was received on 15 Aug 2011, accepted on 27 Sep 2011 and first published on 17 Oct 2011


Article type: Communication
DOI: 10.1039/C1CC15056A
Citation: Chem. Commun., 2012,48, 1493-1495
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    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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