As an advanced and new technology in molecular simulation fields, ReaxFF reactive force
field has been developed and widely applied during the last two decades. ReaxFF bridges …

This review summarizes recent developments, challenges, and strategies in the field of
modeling and simulations of photoelectrochemical (PEC) water oxidation. We focus on …

Single-atom (SA) catalysts represent the ultimate limit of atom use efficiency for catalysis.
Promising experimental progress in synthesizing SA catalysts aside, the atomic-scale …

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 …

The anchoring mechanism of cysteine to gold in water solution is characterized in detail by
means of a combination of quantum chemistry (QC) and reactive classical molecular …

Reactive force field methods such as AIREBO, ReaxFF and COMB, are extremely useful for
studying physical and chemical interactions between molecules and materials. However …

The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …

Molecular dynamics simulations (MDs) based on a reactive force field (ReaxFF) are carried
out to investigate typical adsorption modes of trisodium citrate (CIT) on gold nanoparticles …

Multielectron transfer processes are crucially important in energy and biological science but
require favorable catalysts to achieve fast kinetics. Nanostructuring catalysts can …