Literature data on the thermophysical properties of the Lennard-Jones fluid, which were
sampled with molecular dynamics and Monte Carlo simulations, were reviewed and …

In this review we focus on the determination of phase diagrams by computer simulation, with
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …

In this paper a new method to evaluate the free energy of solids is proposed. The method
can be regarded as a variant of the method proposed by Frenkel and Ladd [J. Chem. Phys …

Molecular dynamics simulations are reported for the solid-liquid coexistence properties of n-
6 Lennard-Jones fluids, where n= 12⁠, 11, 10, 9, 8, and 7. The complete phase behavior for …

We report equilibrium molecular simulation data for the classical Lennard-Jones (LJ) model,
covering all thermodynamic states where the crystal is stable, as well as fluid states near …

Oganesson (Og) is the last entry into the Periodic Table completing the seventh period of
elements and group 18 of the noble gases. Only five atoms of Og have been successfully …

In this work, we describe a procedure to evaluate the free energy of molecular solids with the
GROMACS molecular dynamics package. The free energy is calculated using the Einstein …

Solubility is a fundamental property of widespread significance. Despite its importance, its
efficient and accurate prediction from first principles remains a major challenge. Here we …

The recently proposed Einstein molecule approach is extended to compute the free energy
of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and …

Molecular dynamics simulations are used to contrast the supercooling and crystallization
behaviour of monatomic liquids that exemplify the transition from simple to anomalous …