Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids
since the literature on room temperature molten salts experienced the rapid increase in …

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

TRAVIS (“Trajectory Analyzer and Visualizer”) is a program package for post-processing and
analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly …

Abstract Development of ionic thermoelectric (iTE) materials is of immense interest for
efficient heat‐to‐electricity conversion due to their giant ionic Seebeck coefficient (Si), but …

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 …

Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are
difficult to characterize experimentally because of their intrinsic complexity (large number of …

Many chemical processes rely extensively on organic solvents posing safety and
environmental concerns. For a successful transfer of some of those chemical processes and …

Abstract Ionic liquid (IL) 1-ethyl-3-methylimidazolium acetate is used to explore the
interactions between silica and rubber and replacement of silane for preparing volatile …

We present the Voronoi tessellation of electron density data to obtain molecular dipole
moments in bulk phase ab initio molecular dynamics simulations for the calculation of …

Ionic liquids—which are special solvents composed entirely of ions—are difficult albeit
interesting to study for several reasons. Owing to the many possible cation and anion …