The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …

Among all the computational techniques (Density Functional Theory, Molecular Dynamics,
Monte-Carlo Simulations, Nanothermodynamics) used to investigate the properties of …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

Exact expressions for finite-volume Kirkwood–Buff (KB) integrals are derived for
hyperspheres in one, two, and three dimensions. These integrals scale linearly with inverse …

The relation of transport properties and the molecular interactions in binary mixtures was
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …

We discuss two methods for calculating Kirkwood–Buff integrals (KBIs) of aqueous cosolvent
solutions from molecular simulations. The first method is based on computing running …

The influence of dispersive long-range interactions on liquid bulk phase transport and
excess properties of six binary Lennard–Jones (LJ) mixtures was studied by molecular …

Despite considerable efforts over more than two decades, our knowledge of the interactions
in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important …

Mutual diffusion coefficients of all 20 binary liquid mixtures that can be formed out of
methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride …

Trehalose is a naturally occurring disaccharide known to remarkably stabilize
biomacromolecules in the biologically active state. The stabilizing effect is typically observed …