The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety 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 …

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

Recently, machine learning (ML) has been used to address the computational cost that has
been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural …

Ion/electrical mobility measurements of nanoparticles and polyatomic ions are typically
linked to particle/ion physical properties through either application of the Stokes–Millikan …

Aromatic hydrocarbon fuels, such as toluene, are important components in real jet fuels. In
this work, reactive molecular dynamics (MD) simulations employing the ReaxFF reactive …

We consider oxygen interactions with realistic silica surfaces, including both experimentally
observed nondefective surface reconstructions and experimentally observed surface …

In recent years there has been growing interest in the use of low-temperature atmospheric
pressure plasmas for biomedical applications. Currently, however, there is very little …

Parameterization of a molecular dynamics force field is essential in realistically modeling the
physicochemical processes involved in a molecular system. This step is often challenging …

ReaxFF force field parameters describing Pt–Pt and Pt–O interactions have been developed
and tested. The Pt–Pt parameters are shown to accurately account for the chemical nature …