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 …

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

A combinatorially optimized, range-separated hybrid, meta-GGA density functional with
VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected …

The 14 Minnesota density functionals published between the years 2005 and early 2016 are
benchmarked on a comprehensive database of 4986 data points (84 data sets) involving …

The development of interatomic potentials employing artificial neural networks has seen
tremendous progress in recent years. While until recently the applicability of neural network …

We carried out an extensive survey of wave function and DFT methods to test their accuracy
on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built …

We report a mild and efficient electrochemical protocol to access a variety of vicinally C–O
and C–N difunctionalized compounds from simple alkenes. Detailed mechanistic studies …

A meta-generalized gradient approximation, range-separated double hybrid (DH) density
functional with VV10 non-local correlation is presented. The final 14-parameter functional …

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

A major challenge for density functional theory (DFT) is its failure to treat static correlation,
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …