Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Plasma catalysis holds great promise for environmental applications, provided that the
process viability can be maximized in terms of energy efficiency and product selectivity. This …

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

The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …

Mechanism investigation of cellulose pyrolysis is remarkably useful for efficient utilization of
biomass. In this paper, a new methodology rooted in the first GPU enabled ReaxFF MD …

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 …

Coal and ammonia (NH 3) co-firing technology is a promising solution allowing the
retrofitting of coal power facilities and contributing to global decarbonisation goals. Reactive …

To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles
using reactive molecular dynamics on thousands of atoms as a function of temperature and …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

This article reviews recent advances in the development of reactive empirical force fields or
potentials. In particular, we compare two widely used reactive potentials with variable …