Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

The present work surveys the performance of various widely used density functional theory
exchange–correlation (xc) functionals in describing observable surface properties of a total …

Accurate and careful benchmarking of different density-functional approximations (DFAs)
represents an important source of information for understanding DFAs and how to improve …

A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …

Systematic evaluation of the accuracy of exchange-correlation functionals is essential to
guide scientists in their choice of an optimal method for a given problem when using density …

The lithium ion conductivity of lithium argyrodite can be improved by introducing Cl to tailor
the S/Cl disorder in the structure. An ultrafast room temperature lithium ion conductivity of up …

Abstract 2D transition metal carbides and nitrides (MXenes) are promising hydrogen
evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface …

The geometric and electronic structure of catalytically relevant molybdenum carbide phases
(cubic δ-MoC, hexagonal α-MoC, and orthorhombic β-Mo2C) and their low Miller-index …

Transition Metal (TM) atoms adsorption on graphene results in a tuning of their electronic,
magnetic, storage, sensing, and catalytic properties. Herein we provide a thorough density …

DFT modelling of the oxygen reduction and evolution reactions (ORR and OER) habitually
makes use of semiempirical corrections to oxygen in the gas phase. Although such …