The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …

Three distinct forms are derived for the force virial contribution to the pressure and stress
tensor of a collection of atoms interacting under periodic boundary conditions. All three …

The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP)
are well-known not to account adequately for the London dispersion (van der Waals …

Reactive molecular dynamics (RMD) implementations equipped with force field approaches
to simulate both the time evolution as well as chemical reactions of a broad class of …

This review discusses new developments in shock compression science with a focus on
molecular media. Some basic features of shock and detonation waves, nonlinear excitations …

Density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of
the principal shock Hugoniot are presented for two hydrocarbon polymers, polyethylene …

We computationally demonstrate that two-dimensional covalent triazine frameworks (CTFs)
provide opportunities in water desalination. By varying the chemical building blocks, the …

The aim of this article was to reveal the dynamic and structural response of hexagonal boron
nitride (h-BN) reinforced polyethylene (PE) nanocomposites under shock/impact loading …

ReaxFF is a computationally efficient force field to simulate complex reactive dynamics in
extended molecular models with diverse chemistries, if reliable force-field parameters are …

Since the discovery of laser-induced graphite/graphene, there has been a notable surge of
scientific interest in advancing diverse methodologies for their synthesis and applications …