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

Much of chemistry is concerned with the study of reactions and processes in solution, that is,
where liquids are used as solvents. 2, 3 The solvent is the (excess) liquid phase in which …

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 …

This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …

A general, transferable, polarizable force field for molecular simulation of ionic liquids (ILs)
and their mixtures with molecular compounds is developed. This polarizable model is …

In this work, we discuss the use of scaled charges when developing force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …

Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors
are becoming increasingly important in the field of electrical energy storage. Theoretical …

Molecular simulations can elucidate atomistic-level mechanisms of key biological
processes, which are often hardly accessible to experiment. However, the results of the …

Deep eutectic mixtures are a promising sustainable and diverse class of tunable solvents
that hold great promise for various green chemical and technological processes. Many deep …

Classical molecular dynamics simulations are a valuable tool to study the mechanisms that
dominate the properties of ionic liquids (ILs) on the atomistic and molecular level. However …