The present review covers the recent progresses on the development of predictive methods
for the study of properties of pure ionic liquids over the past decades. After a review on …

Provides hands-on knowledge enabling students of and researchers in chemistry, biology,
and engineering to perform molecular simulations This book introduces the fundamentals of …

In this work, we assess several popular atomic partial charge schemes with the view of
accurately quantifying charge distribution, dipole moments and charge transfer in routinely …

Ionic liquids (ILs) are a new generation of molten salts possessing unique physical and
chemical properties, which have gained attention from the academic and industries …

Amino acid choline-based ionic liquids (AACBILs) have high biodegradability, low toxicity,
availability, low cost, and high thermal stability compared to the traditional ionic liquids (ILs) …

Molecular dynamics (MD) simulation of the green ionic liquid [C₄mim][PF₆] mixed with
polar benzonitrile (BNZ) solvent provides detailed insights into their structural and dynamic …

In the present study, we examined a choline chloride–ethylene glycol (ChCl–EG) deep
eutectic solvent (DES) mixed with different iodide salts as electrolytes in dye-sensitized solar …

Water-soluble ionic liquids may be considered analogues to cationic surfactants with a
corresponding surface activity and ability to create organized structures in aqueous …

The electrical double layer (EDL) structure formed by ions at a charged surface, which is the
key to determining the performance of supercapacitors, has been extensively studied for …

In this work, the effects of linkage alkyl chain length on the dynamical and structural micro-
heterogeneities of some imidazolium-based dicationic ionic liquids (DILs) ie [C n (mim) 2][BF …