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 …

" Extended Ensemble Monte Carlo" is a generic term that indicates a set of algorithms, which
are now popular in a variety of fields in physics and statistical information processing …

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 …

In this work we present an implementation for the calculation of the melting point of ice I h
from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations …

Accurate and efficient prediction of melting points for complex molecules is still a
challenging task for molecular simulation, although many methods have been developed …

The simplicity of hard spheres as a model system is deceptive. Although the particles
interact solely through volume exclusion, that nevertheless suffices for a wealth of static and …

Understanding the thermodynamic stability and metastability of materials can help us to, for
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …

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 …

Highly coarse-grained models for investigating the self-assembly of lipids and copolymer
materials are discussed. Soft interactions between segments that represent many atoms …

A novel λ-integration path is proposed for calculating the Gibbs free energy difference
between any arbitrary solid and liquid state needed for the location of melting lines. This …