The microscopic spatial kinetic Monte Carlo (KMC) method has been employed extensively
in materials modeling. In this review paper, we focus on different traditional and multiscale …

Prior to macroscopic yielding, most materials undergo a regime of plastic activity that cannot
be resolved in conventional bulk deformation experiments. In this pre-yield, or micro-plastic …

Tuning catalyst microenvironments by electrolytes and organic modifications is effective in
improving CO2 electrolysis performance. An alternative way is to use mixed CO/CO2 feeds …

The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

Carbon–carbon bond cleavage reactions, adapted to deconstruct aliphatic hydrocarbon
polymers and recover the intrinsic energy and carbon value in plastic waste, have typically …

Earth-abundant cathode materials are urgently needed to enable scaling of the Li-ion
industry to multiply terawatt hours of annual production, necessitating reconsideration of …

Heterogeneous catalysis, for its industrial importance and great complexity in structure, has
long been the testing ground of new characterization techniques. Machine learning (ML) as …

Controlling the interactions between atomically dispersed metal atoms and the support plays
significant roles in determining the activity and selectivity of single-atom catalysts. In this …

By means of density functional theory computations, we systematically investigated the
adsorption and diffusion of lithium on the recently synthesized VS2 monolayer, in …

A combination of interpolation methods and local saddle-point search algorithms is probably
the most efficient way of finding transition states in chemical reactions. Interpolation methods …