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 …

Acenes, consisting of linearly fused benzene rings, are an important fundamental class of
organic compounds with various applications. Hexacene is the largest acene that was …

Polycyclic aromatic hydrocarbons (PAHs) are popular research subjects due to their high
stability, their rigid planar structure, and their characteristic optical spectra. The recent …

Despite the proliferation of multiple resonance (MR) materials in the blue to green spectral
ranges, red MR emitters remain scarce in the literature, an area that certainly warrants …

We investigate the role of Kekulé and non-Kekulé structures in the radical character of
alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation …

Eric Clar's qualitative ideas for benzenoids are described in application to various novel
nanostructures: graphene, edges in graphene, carbon nanotubes, carbon nanocones, and …

Density functional theory (DFT) is the only quantum‐chemical avenue for calculating
thermochemical/kinetic properties of large polycyclic aromatic hydrocarbons (PAHs) such as …

By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function
and quantum Monte Carlo (QMC) methods, we study the ground state properties of the …

The degree of π-electron (de) localization and aromaticity of a series of polybenzenoid
hydrocarbons (PBHs) has been analyzed through the π-contribution to the electron …

We predict the intramolecular exchange coupling constant (J) for 10 different oxo-and thioxo-
verdazyl-based hi-spin ground-state diradicals with linear polyacene couplers of varying …