Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …

Classical force field simulations can be used to study structural, diffusion, and adsorption
properties of metal–organic frameworks (MOFs). To account for the dynamic behavior of the …

Atomic force microscopy (AFM) experiments and molecular dynamics (MD) simulations were
conducted to examine single-asperity friction as a function of load, surface orientation, and …

The influence of composition and temperature on the tensile deformation behavior of
amorphous PdSi metal-metalloid alloys is investigated using large-scale molecular …

A spatial upscaling method that efficiently describes the three-body potential of diamond
lattice structures is proposed in this paper. The spatial scale of the bulk single-crystal …

It is of general concern whether the automated structure prediction of unknown material
without recourse to any knowledge from experiment is ever possible considering the …

The elastic properties of materials under pressure provide better understanding of some
basic physical aspects such as interatomic forces, elasticity, mechanical features, phase …

The elastic constants play a central role in the regulation of the thermo-mechanical and
anisotropic response of materials. Nevertheless, there is still a lack of theoretical and …

The organic–inorganic hybrid perovskites have been widely explored as key functional
components for energy harvesting/conversion applications due to their superior photovoltaic …

A parametric interatomic potential is constructed for graphene. The potential energy consists
of two parts: a bond energy function and a radial interaction energy function. The bond …