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 …

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 …

If you are reading this chapter, you are most likely already aware of the importance of weak
attractive interactions between molecules (and atoms), such has hydrogen bonding and …

We present high-level benchmark calculations of interaction energies of 236 ion pair
structures of ionic liquids constituting a new IL-2013 set. 33 different approaches using …

In this paper a multiscale approach for the description of ionic liquids and first results
according to this scheme are presented. The basic idea is to combine post-Hartree–Fock …

Molecular features contributing to the lower viscosity of phosphonium based ionic liquids
(ILs) compared to ammonium based ILs are investigated by static quantum chemistry …

We examined the atomic and electronic structures of an interface between a 1-ethyl-3-
methyl imidazolium tetrafluoroborate (EMIM-BF 4⁠) ionic-liquid crystal and a Li (100) …

Accurate prediction of melting points of ILs is important both from the fundamental point of
view and from the practical perspective for screening ILs with low melting points and …

The adsorption of 1-ethyl-3-methyl imidazolium tetrafluoroborate (EMIM-BF 4) molecules
onto Li (100),(110), and (111) surfaces is investigated by means of periodic density …

The generalized energy‐based fragmentation (GEBF) approach is extended to facilitate ab
initio investigations of structures, lattice energies, vibrational spectra and 1H NMR chemical …