Simple ionic liquids have long been held to be designer solvents, based upon the ability to
independently vary their cations and anions. The formation of mixtures of ionic liquids …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

Ionic liquids as electrolytes for energy storage devices is a promising field. Here, the various
approaches of how ionic liquids can be modelled are discussed along with how the …

The thermal stability of a series of dialkylimidazolium carboxylate ionic liquids has been
investigated using a broad range of experimental and computational techniques. Ionic …

Classical molecular dynamics simulations are a valuable tool to study the mechanisms that
dominate the properties of ionic liquids (ILs) on the atomistic and molecular level. However …

Abstract Ten [C8C1Im]+(1‐methyl‐3‐octylimidazolium)‐based ionic liquids with anions Cl−,
Br−, I−,[NO3]−,[BF4]−,[TfO]−,[PF6]−,[Tf2N]−,[Pf2N]−, and [FAP]−(TfO= trifluoromethylsulfonate …

In this paper we have explored the structural and energetic landscape of potential π+–π+
stacked motifs, hydrogen-bonding arrangements and anion–π+ interactions for gas-phase …

The atomic charges for two ionic liquids (ILs), 1-n-butyl-3-methylimidazolium
hexafluorophosphate ([BMIM][PF6]) and 1-ethyl-3-methylimidazolium hexafluorophosphate …

Potential energy curves for the dissociation of cation–anion associates representing the
building units of ionic liquids have been computed with dispersion corrected DFT methods …

In the present article we briefly review the extensive discussion in literature about the
presence or absence of ion pair-like aggregates in ionic liquids. While some experimental …