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 …

We review the materials science applications of the nested sampling (NS) method, which
was originally conceived for calculating the evidence in Bayesian inference. We describe …

Changes in free energy provide valuable information for molecular recognition, including
both ligand–receptor binding thermodynamics and kinetics. Umbrella sampling (US), a …

We extend the nested sampling algorithm to simulate materials under periodic boundary
and constant pressure conditions, and show how it can be used to determine the complete …

We introduce a novel transition path (TPS) sampling scheme employing nested sampling.
Analogous to how nested sampling explores the entire configurational phase space for …

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 …

The recently introduced nested sampling algorithm allows the direct and efficient calculation
of the partition function of atomistic systems. We demonstrate its applicability to condensed …

The key problem of statistical physics standing over one hundred years is how to exactly
calculate the partition function (or free energy), which severely hinders the theory to be …

Deposition of atoms or molecules on a solid surface is a flexible way to prepare various
novel two-dimensional materials if the growth conditions, such as suitable surface and …

We propose a new simulation method, which combines a cage model and a density of states
partitioning technique, to compute the free energy of an arbitrary solid. The excess free …