Ionic liquids (ILs) offer a wide range of promising applications because of their much
enhanced properties. However, further development of such materials depends on the …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

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

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 …

We review several methods for the calculation of vibrational spectra from ab initio molecular
dynamics (AIMD) simulations and we present a new implementation in the trajectory …

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

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 …

In this paper we have explored the structural and energetic landscape of potential π+–π+
stacked motifs, hydrogen-bonding arrangements and anion–π+ interactions for gas-phase …

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 …