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 …

There is a continued desire in biomedical research to reduce the number and duration of
design cycles required to optimize lead compounds into high-quality chemical probes or …

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

In this perspective article, the basic theory and applications of the “Quantum Theory of Atoms
in Molecules” have been presented with examples from different categories of weak and …

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 …

A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …

It has become common to reference “pi-stacking” forces or “pi–pi interactions” when
describing the interactions between neighbouring aromatic rings. Here, we review …

This review describes a multidimensional treatment of molecular recognition phenomena
involving aromatic rings in chemical and biological systems. It summarizes new results …

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal
correlation functional is presented. The functional form is selected from more than 10 10 …

Since the development of the first white organic light-emitting device (OLED) in 1993, twenty
years have passed. The power efficiency and lifetime of this white OLED were reportedly …