Ionic liquids are extremely versatile and continue to find new applications in academia as
well as industry. This versatility is rooted in the manifold of possible ion types, ion …

Conspectus The structure-directing or template effect has been invoked several times for
ionic liquids to explain the different outcome in material synthesis, namely, different scaffolds …

With the aid of molecular dynamics simulations, we study the structure and dynamics of
different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation …

Clusters of two ion pairs of imidazolium-based ionic liquids were optimized with 43 different
levels of theory, including DFT functionals and MP2-based methods combined with varying …

Deep eutectic solvents (DESs) are mixtures of ionic compounds and molecular hydrogen
bond donors. Due to the many components and their different interacting subgroups, they …

Ionic liquids raise interesting but complicated questions for theoretical investigations due to
the fact that a number of different inter-molecular interactions, eg, hydrogen bonding, long …

Flexible molecules and non‐idle environments can present severe problems in the
prediction of vibrational spectra. This work focuses on infrared and vibrational circular …

The behavior of nanodroplets of an imidazolium-based dicationic ionic liquid, ie,[C1 (mim)
2][PF6] 2, was investigated in this study using ab initio molecular dynamics simulations. The …

Solutions of lithium bis (trifluoromethanesulfonyl) imide (LiNTf2), in four different [NTf2]−-
based ionic liquids, are extensively investigated as potential electrolytes for lithium-ion …

Room temperature ionic liquids are solvents comprised of molecular cations and anions.
The negligible vapor pressure of these solvents coupled with the ability to design an ionic …