Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …

Polybenzimidazoles (PBIs) are the most promising binders for the catalyst layer (CL) in high‐
temperature proton exchange membrane fuel cells (HT‐PEMFC). However, traditional …

SCAN+ rVV 10 has been demonstrated to be a versatile van der Waals (vdW) density
functional that delivers good predictions of both energetic and structural properties for many …

Post-self-consistent dispersion corrections are now the norm when applying density-
functional theory to systems where non-covalent interactions play an important role …

In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …