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

There are thousands of papers published every year investigating the properties and
possible applications of ionic liquids. Industrial use of these exceptional fluids requires …

The solid–electrolyte interphase (SEI) dictates the performance of most batteries, but the
understanding of its chemistry and structure is limited by the lack of in situ experimental …

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 …

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 …

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

The issues of electronic polarizability in molecular dynamics simulations are discussed. We
argue that the charges of ionized groups in proteins, and charges of ions in conventional …

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 …

Supercapacitors based on an ionic liquid electrolyte and graphite or nanoporous carbon
electrodes are simulated using molecular dynamics. We compare a simplified electrode …

Molecular ionic liquids are typically characterized by strong electrostatic interactions
resulting in a charge ordering and retardation of their translational and rotational behaviour …