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

Heterogeneous catalysis is at the heart of chemistry. New theoretical methods based on
machine learning (ML) techniques that emerged in recent years provide a new avenue to …

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

Sulfur is a very promising cathode material for rechargeable energy storage devices.
However, sulfur cathodes undergo a noticeable volume variation upon cycling, which …

We combine density functional theory (DFT) and reactive force-field (ReaxFF) simulations to
assess the stability and activity of unique catalytic sites at the interface between Pd clusters …

The sodium-ion battery (Na-ion battery, NIB) is considered the most promising post-lithium
energy storage technology, taking advantage of using the same manufacturing technology …

Despite the frequent use of noble gas ion irradiation of graphene, the atomistic-scale details,
including the effects of dose, energy, and ion bombardment species on defect formation, and …

The electrooxidation of catalyst surfaces is across various electrocatalytic reactions, directly
impacting their activity, stability and selectivity. Precisely characterizing the electrooxidation …

Corrosion is a serious problem, which reduces the efficiency and lifespan of various
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …

Availability of a reliable interatomic potential is one of the major challenges in utilizing
molecular dynamics (MD) for simulations of metals at near the melting temperatures and …