Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Currently, problems associated with energy and environment have become increasingly
serious. Producing hydrogen, a clean and renewable resource, through photocatalytic water …

The oxygen evolution reaction (OER) plays a crucial role in (photo) electrochemical devices
that use renewable energy to produce synthetic fuels. Recent measurements on …

Electronic structure calculations represent an essential complement of experiments to
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …

Electrochemical impedance spectroscopy, photoelectron spectroscopy, and Kelvin probe
measurements on various TiO2 single-crystal surfaces show that the position of the Fermi …

The most successful and popular machine learning models of atomic-scale properties derive
their transferability from a locality ansatz. The properties of a large molecule or a bulk …

We explore the role of long-range interactions in atomistic machine-learning models by
analyzing the effects on fitting accuracy, isolated cluster properties, and bulk thermodynamic …

The rational design of heterojunctions based on metal halide perovskites (MHPs) is an
effective route to create novel photocatalysts to run relevant solar‐driven reactions. In this …

Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …

Splitting of water with the help of photocatalysts has gained a strong interest in the scientific
community for producing clean energy, thus requiring novel semiconductor materials to …