Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …

Electrochemical interfaces present an extraordinarily complex reaction environment, and
several, often counter-acting, interactions contribute to rate constants of electrocatalytic …

In this study, the kinetics and mechanisms of superoxide radical (O 2·-)-mediated
transformation of two monosubstituted aromatic contaminants with diametrically opposed …

Computational modeling methods, including molecular dynamics (MD) and Monte Carlo
(MC) simulations, and density functional theory (DFT), are receiving booming interests for …

The unique feature of electrochemistry is the ability to control reaction thermodynamics and
kinetics by the application of electrode potential. Recently, theoretical methods and …

Computational modelling is a vital tool in the research of batteries and their component
materials. Atomistic models are key to building truly physics-based models of batteries and …

Even though the computation of local properties, such as densities or radial distribution
functions, remains one of the most standard goals of molecular simulation, it still largely …

Supercapacitors are electrochemical energy storage devices that function by the adsorption
of ions from an electrolyte onto an electrode with a high surface area. Due to the advantages …

Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-
scale electrochemistry, NMR relaxometry and surface force balance measurements, all …

Electrochemical interfaces present a serious challenge for atomistic modelling.
Electrochemical thermodynamics are naturally addressed within the grand canonical …