The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …

Electrochemical valorization of surplus biomass-derived feedstocks, such as glycerol, into
high-value chemicals offers a sustainable route for utilization of biomass resources and …

At present the most successful rechargeable battery is the Li-ion battery, due to the small
size, high energy density, and low reduction potential of Li. Computational materials science …

Electrochemical synthesis of hydrogen peroxide (H2O2) in acidic solution can enable the
electro-Fenton process for decentralized environmental remediation, but robust and …

Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …

A modification of the nudged elastic band method for finding minimum energy paths is
presented. One of the images is made to climb up along the elastic band to converge …

Dislocation motion in body centered cubic (bcc) metals displays a number of specific
features that result in a strong temperature dependence of the flow stress, and in shear …

Single-crystalline nickel-rich cathodes are a rising candidate with great potential for high-
energy lithium-ion batteries due to their superior structural and chemical robustness in …

This book presents a broad collection of models and computational methods-from atomistic
to continuum-applied to crystal dislocations. Its purpose is to help students and researchers …