Accurate predictions of material properties within the chemical space of transition metal
fluorides (TMFs), using computational frameworks such as density functional theory (DFT), is …

Exploring reactive and selective Ni-based electrocatalysts for the urea oxidation reaction
(UOR) is crucial for developing urea-related energy conversion technologies. Herein …

Correlated systems represent a class of materials that are difficult to describe through
traditional electronic structure methods. The computational cost of simulating the structural …

Materials have transformed the history of humankind, from the Stone and Bronze Ages to the
Silicon Age. While they have continuously taken new forms and levels of integration—from …

DFT functionals are of paramount importance for an accurate electronic and structural
description of transition metal systems. In this work, a systematic analysis using some well …

A comparison between the experimental investigation and theoretical calculations is the
goal of this research. This research is divided into two sections. The first one deals with a …