The kinetics and thermodynamics of structural transformations under pressure depend
strongly on particle size due to the influence of surface free energy. By suitable design of …

We present a computational approach for the simulation of extended x-ray absorption fine
structure (EXAFS) spectra of nanoparticles directly from molecular dynamics simulations …

We present an approach for constant-pressure molecular dynamics simulations. This
approach is especially designed for finite systems, for which no periodic boundary condition …

Understanding the effects of pressure-induced deformations on the optoelectronic properties
of nanomaterials is important not only from the fundamental point of view but also for …

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 …

Using all-atom molecular dynamics simulation, we have studied the effect of size and
temperature on the strain induced phase transition of wurtzite CdSe nanowires. The wurtzite …

SHP2 is a protein tyrosine phosphatase (PTP) that can regulate the tyrosine phosphorylation
level. Overexpression of SHP2 will promote the development of cancer diseases, so SHP2 …

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 …

Janus particles are compartmentalised objects with different, usually even opposite,
chemical make-ups on their two hemispheres, which make them a unique class of materials …

The kinetics and thermodynamics of structural transformations under pressure depend
strongly on particle size due to the influence of surface free energy. By suitable design of …