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 …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

We present a family of minimally empirical double-hybrid DFT functionals parametrized
against the very large and diverse GMTKN55 benchmark. The very recently proposed …

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 van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …

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

The development of non-empirical double-hybrid density functionals (DHDFs) is a very
active research area with the number of approaches in this field having increased rapidly. At …

Twenty-five years ago, the two main pillars of quantum chemistry—density functional and
composite ab initio theories—were recognized with a Nobel Prize in Chemistry awarded to …

Cyclo [n] carbons have recently attracted significant attention owing to their geometric and
electronic structures remaining largely unexplored in the condensed phase. In this work, we …