We report studies of the correlated excited states of coronene and substituted coronene
within the Pariser–Parr–Pople (PPP) correlated π-electron model employing the symmetry …

Highly doped organic polymers have emerged as prominent candidates within novel
technological disciplines, yet the fundamental correlation between structure and charge …

There is a resurgence of interest in the electronic structure of perylene for its applications in
molecular devices such as organic photovoltaics and organic light-emitting diodes. In this …

Singlet fission (SF) is a promising mechanism by which the power conversion efficiency
(PCE) of the solar cells can be increased. α, ω-Diphenylpolyenes are known to draw …

The low-lying excited states of zethrene, its homologs, and conjugated molecules like bis-
phenaleno-indenofluorene, diaryl pentaleno diacenaphthylene and pentalenodiphenalene …

The global magnetic phase diagram for fused azulene oligomers is obtained by using a
fermionic Hubbard model, which is an intermediate between the molecular Pariser-Parr …

Energy ordering of lowest singlet (S 1) and triplet excited state (T 1) dominates the
optoelectronic properties of conjugated molecules. The small magnitude of S 1-T 1 (Δ E ST) …

A review of ab initio computational chemistry methods that can be used for accurate studies
of molecules and molecular design and simulation of chemical phenomena with …