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 …

Electrochemical and photoelectrochemical CO2 reduction technologies offer the promise of
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …

Ammonia is a large-scale commodity essential to fertilizer production, but the Haber-Bosch
process leads to massive emissions of carbon dioxide. Electrochemical ammonia synthesis …

Zn batteries have recently become of great interest as energy storage devices. However,
their lifespan is limited by irreversible processes at the Zn anodes owing to side reactions …

Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

Do** mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …

Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and
mechanical properties different from their bulk counterparts with potential applications for 2D …

Point defects affect or even completely determine physical and chemical properties of
semiconductors. Characterization of point defects based on experimental techniques alone …

Using a combination of deep level transient spectroscopy, secondary ion mass
spectrometry, proton irradiation, and hybrid functional calculations, we identify two similar …

Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …