The recent decades have seen various attempts at accelerating the process of developing
materials targeted towards specific applications. The performance required for a particular …

Ultrahigh surface-to-volume ratio in nanoscale materials, could dramatically facilitate mass
transport, leading to surface-mediated diffusion similar to Coble-type creep in polycrystalline …

Palladium is an increasingly investigated electrocatalyst for the electrochemical reduction of
carbon dioxide due to its unique ability to yield carbon monoxide or formate with large …

Understanding hydrogen intercalation and deintercalation in palladium is the key to utilizing
palladium-based materials for hydrogen storage, hydrogen separations, and …

We employ two different atomistic methods to investigate solute-defect interactions in
nanosized palladium–hydrogen (Pd–H) systems across multiple time scales. The first …

Designing electrocatalysts with optimal activity and selectivity relies on a thorough
understanding of the surface structure under reaction conditions. In this study, experimental …

We develop meanfield approximation and numerical quadrature schemes for the evaluation
of Angular-Dependent interatomic Potentials (ADPs) for magnesium and magnesium …

We establish a computational framework to explore the atomic configuration of a metal-
hydrogen (MH) system when in equilibrium with a H environment. This approach combines …

We present a package to simulate long-term diffusive mass transport in systems with atomic
scale resolution. The implemented framework is based on a non-equilibrium statistical …

The generic 2D lattice Monte Carlo simulations presented herein are focused on the spatio-
temporal kinetics of oxidation of metal nanoparticles composed of two grains separated by a …