In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …

This Perspective discusses salient features of the spin-flip approach to strong correlation
and describes different methods that sprung from this idea. The spin-flip treatment exploits …

We have investigated the origin of the S1‐T1 energy levels inversion for heptazine, and
other N‐doped π‐conjugated hydrocarbons, leading thus to an unusually negative singlet …

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 …

The biradicaloid character of different types of polycyclic aromatic hydrocarbons (PAHs)
based on small band gaps is an important descriptor to assess their opto-electronic …

In this work we study the intricacies of the electronic structure properties of triangular
graphene nanofragments (TGNFs) in their ground and low-lying excited states by means of …

With recent breakthroughs and advances in synthetic chemistry, carbon nanobelts (CNBs)
have become an emerging hot topic in chemistry and materials science. Owing to their …

It has been challenging to adequately investigate the properties of nanosystems with radical
nature using conventional electronic structure methods. We address this challenge by …

This study describes and rationalizes the electronic structure of BODIPY combining a large
variety of quantum chemistry methods and computational tools. Examination of the obtained …

Cyclacenes, C4 n H2 n, consist of n linearly fused benzene rings that are arranged to result
in a closed nanohoop structure. Cyclacenes are thus the cyclic versions of acenes and have …