Melting-point depression by soluble impurities is an entropy-driven phenomenon. Studying
partially oxidized free sodium nanoparticles, we found an additional mechanism, which is …

We have developed a new isobaric− isothermal (NPT) algorithm which applies an external
pressure to the facets comprising the convex hull surrounding the system. A Langevin …

We apply transition path sampling to the simulation of nanoparticles under pressure. As a
barostat we use a bath of ideal gas particles that form a stochastically updated atmosphere …

Constant-pressure MD simulations complement constant-volume MD simulations and
naturally allow the study of systems where external pressure is a driving force for a structural …

The observed pressure sensitivity of the isomerization reaction rate of bis-anthracene
cyclophane photoisomer has attracted significant attention in the rational design of …

This paper develops a detailed molecular dynamics (MD) simulation model to study the
glass transition temperature (T g) of a finite polystyrene (PS) system in the presence of high …

Global cluster structure optimization is applied to CH 4 (H 2 O) n⁠, n= 4–21⁠, in a simple
model but with the additional application of external pressure. The combined effect of …

We have investigated different approaches to handling parallel-tempering Monte Carlo
(PTMC) simulations in the isothermal–isobaric ensemble of molecular cluster/nanoparticle …

Thermal properties and structures of the water cluster containing fifteen molecules, either
pure or doped with methane, are studied via classical parallel tempering Monte Carlo …

We present an implementation in a linear-scaling density-functional theory code of an
electronic enthalpy method, which has been found to be natural and efficient for the ab initio …