This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Carbon dots (CDs) have excellent luminescence characteristics, such as good light stability,
high quantum yield (QY), long phosphorescence lifetime, and a wide emission wavelength …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Phenalenyl, a zigzag-edged odd alternant hydrocarbon unit can be found in the graphene
nanosheet. Hückel molecular orbital calculations indicate the presence of a nonbonding …

Open-shell nanographenes appear as promising candidates for future applications in
spintronics and quantum technologies. A critical aspect to realize this potential is to design …

In petroleum science, asphaltenes are well-known as the most refractory fraction of crude oil
and remain infamous for problems in production, transportation, and refining processes …

Carbon dots (CDs), including graphene quantum dots, carbon nanodots, carbon quantum
dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very …

Nanographenes with zigzag edges are predicted to manifest non-trivial π-magnetism
resulting from the interplay of concurrent electronic effects, such as hybridization of localized …

Emergence of π-magnetism in open-shell nanographenes has been theoretically predicted
decades ago but their experimental characterization was elusive due to the strong chemical …

The full harvesting of both singlet and triplet excitons can pave the way toward more efficient
molecular light-emission mechanisms (ie, TADF or thermally activated delayed …