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

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 …

Atomistic modeling of chemically reactive systems has so far relied on either expensive ab
initio methods or bond-order force fields requiring arduous parametrization. Here, we …

A promising carbon capture and utilization strategy is the electrochemical reduction of CO2
(eCO2R) to value-added chemicals. Critical to the success of this approach is the …

We developed the ReaxFF force field for Pt/Ni/C/H/O interactions, specifically targeted for
heterogeneous catalysis application of the Pt–Ni alloy. The force field is trained using the …

Recent advancements in the field of two-dimensional (2D) materials have led to the
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …

Understanding catalyst surface structure changes under reactive conditions has become an
important topic with the increasing interest in operando measurement and modeling. In this …

The uncertainty in the Na-storage behaviors has seriously prevented the optimization of
hard carbon electrodes, while molecular simulations can provide some unique research …

Water is essential to the very existence of life, playing an important role in a myriad of
physical, chemical, and biological processes. Despite having a simple molecular structure, it …

Proposing and testing mechanistic hypotheses stands as one of the key applications of
contemporary computational chemistry. In the majority of computational mechanistic …