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 …

A density functional theory (DFT) approach to computing transition metal oxide heat of
formation without adjustable parameters is presented. Different degrees of d-electron …

By means of quantum Monte Carlo (QMC) calculations from first-principles, we study the
ground-state properties of the narrowest zigzag graphene nanoribbon with an infinite linear …

We present a comprehensive investigation of the electrical and thermal conductivity of iron
under high pressures at ambient temperature, employing the real-time formulation of time …

We have developed an integrated user-interface C++ program for high-throughput (HT) first
principles computations through VASP code, abbreviated as VASPMATE, with powerful pre …

This paper investigates the key techniques and model design for autonomous driving scene
generalization. Addressing the challenge of adapting generalization parameters to …

O subgrupo mais característico das perovskitas inorgânicas de haleto metálico 2D (PIHM) é
composto por perovskitas com vacâncias ordenadas ao longo da direção< 111>, com a …