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.
Original languageEnglish
Pages (from-to)1493 - 1495
Number of pages3
JournalChemical Communications
Volume48
Issue number10
DOIs
Publication statusPublished - 2012

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