We discuss molecular simulation methods for computing the phase coexistence properties
of complex molecules. The strategies that we pursue are histogram-based approaches in …

The Wang-Landau sampling is a powerful method that allows for a direct determination of
the density of states. However, applications to the calculation of the thermodynamic …

The determination of the critical parameters of metals has remained particularly challenging
both experimentally, because of the very large temperatures involved, and theoretically …

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations.
III. Impact of combining rules on mixtures properties | The Journal of Chemical Physics | AIP …

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations.
II. Adsorption of atomic and molecular fluids in a porous material | The Journal of Chemical …

We develop several ensemble learning models to predict the partition function of fluids
adsorbed in nanoporous materials. The partition functions so obtained allow rapid access to …

Using expanded Wang–Landau simulations, we show that taking into account the many-
body interactions results in sharp changes in the grand-canonical partition functions of …

We use molecular simulations and machine learning to determine the vapor-liquid equilibria
(VLE) properties of polycyclic aromatic hydrocarbons (PAHs). First, we perform Hybrid Monte …

Using Expanded Wang–Landau simulations, we have determined with great accuracy the
grand-canonical partition function of CO2 adsorbed in IRMOF-1, IRMOF-8, and IRMOF-10 …

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations.
IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of …