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 …

Potential energy curves for the dissociation of cation–anion associates representing the
building units of ionic liquids have been computed with dispersion corrected DFT methods …

The microstructure of ionic liquids (ILs) has attracted much attention due to their relevance in
physiochemical properties and behavior of ILs. The existence of clusters (or …

Theoretical investigations of ionic liquids are reviewed. Three main cate-gories are
discussed, ie, static quantum chemical calculations (electronic structure methods), traditional …

We present NeuralIL, a model for the potential energy of an ionic liquid that accurately
reproduces first-principles results with orders-of-magnitude savings in computational cost …

A series of high quality 1-alkyl-3-methylimidazolium-based ionic liquids are synthesized and
used for studying their surface tension. The capillary rise method is used for measuring the …

We present high-level benchmark calculations of interaction energies of 236 ion pair
structures of ionic liquids constituting a new IL-2013 set. 33 different approaches using …

Ionic liquids have attracted a substantial amount of interest as replacement of traditional
electrolytes in high efficiency electrochemical devices for generation and storage of energy …

The dynamics of the protic ionic liquid monomethylammonium nitrate is investigated by Car–
Parrinello molecular dynamics simulations. On average, 1.8 of 3 possible hydrogen bond …