This article reviews recent progress in the computer simulation of liquid crystals at the
molecular level. It covers the use of simple rigid-body models of the constituent molecules …

We analyze the influence of different groups on the intermolecular energy of aromatic
homodimers and on the interaction between a single aromatic molecule and a graphene …

The JOYCE program is augmented with several new features, including the user friendly
ULYSSES GUI, the possibility of complete excited state parameterization and a more flexible …

The energy and its first and second geometrical derivatives obtained by DFT calculations for
a number of conformations of a single molecule are used to parametrize intramolecular force …

The reliability of molecular dynamics (MD) simulations in predicting macroscopic properties
of complex fluids and soft materials, such as liquid crystals, colloidal suspensions, or …

A multilevel approach is presented to assess the ability of several popular dispersion
corrected density functionals (M06-2X, CAM-B3LYP-D3, BLYP-D3, and B3LYP-D3) to …

An automated protocol is proposed and validated, which integrates accurate quantum
mechanical calculations with classical numerical simulations. Intermolecular force fields,(FF) …

A robust and automated protocol for the derivation of sound force field parameters, suitable
for condensed-phase classical simulations, is here tested and validated on several …

Coarse-grained modeling of molecular fluids is often based on nonspherical convex rigid
bodies like ellipsoids or spherocylinders representing rodlike or platelike molecules or …

The non-covalent interactions between pairs of the smallest eumelanins building blocks, 5, 6-
dihydroxy-indole (DHI) and its redox derivatives, are subjected to a systematic theoretical …