Density-functional theory with extended Hubbard functionals (DFT+ U+ V) provides a robust
framework to accurately describe complex materials containing transition-metal or rare-earth …

Magnetite is a common mixed Fe (II, III) iron oxide in mineral deposits and the product of
(anaerobic) iron corrosion. In various Earth systems, magnetite surfaces participate in …

Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+ U
functional has been used for predicting properties of correlated materials by applying on-site …

DFT+ U is a widely used treatment in the density functional theory (DFT) to deal with
correlated materials that contain open-shell elements, whereby the quantitative and …

Copper and palladium exhibit excellent catalytic performance for the electrochemical
reduction of CO2 (CO2RR). Here, a Pd x Cu4–x (x= 2, 3) cluster was supported on CeO2 …

Abstract Ge–Sb–Te (GST) alloys are an important family of phase‐change materials
employed in non‐volatile memories and neuromorphic devices. Conventional memory cells …

Despite the widespread applications of machine learning models in materials science, in
many cases the performance of machine learning models is not sufficiently accurate enough …