Room-temperature ionic liquids (RTILs) have exciting properties such as nonvolatility, large
electrochemical windows, and remarkable variety, drawing much interest in energy storage …

Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Ionic liquids are remarkable chemical compounds, which find applications in many areas of
modern science. Because of their highly tunable nature and exceptional properties, ionic …

Our OPLS-2009IL force field parameters (J. Chem. Theory Comput. 2009, 5, 1038–1050)
were originally developed and tested on 68 unique ionic liquids featuring the 1-alkyl-3 …

Choline-chloride based deep eutectic solvents (DES) have been used for several different
applications (eg, solubility, electrochemistry, and purifications) due to their relative …

Catalytic reactions in ionic liquids (ILs) have been examined for at least 20 years; for
example, the first report of the use of an IL as a catalyst in Friedel-Crafts acylation was …

Ionic liquids (ILs) are organic salts with melting points near room temperature (or by
convention below 100° C). Recently, their unique materials and solvent properties and the …

A many-body polarizable force field has been developed and validated for ionic liquids (ILs)
containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N …

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

In this account, we review the process that led to the development of one of the most widely
used force fields in the area of ionic liquids modeling, analyze its subsequent expansions …