title: Large-scale ab initio calculations of archetypical ionic liquids.
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.
authors: School of Chemistry, Monash University, Wellington Rd, Clayton, VIC 3800, Australia. katya.izgorodina@monash.edu
authors: Ekaterina I
authors: EI
authors: Izgorodina
authors: Jason
authors: J
authors: Rigby
authors: Douglas R
authors: DR
authors: MacFarlane
mesh_terms: D052578:Ionic Liquids / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D052578:Ionic Liquids