Understanding the antioxidant activity of flavonoids is important to investigate their biological
activities as well as to design novel molecules with low toxicity and high activity. Aromaticity …

Orbital contributions to the magnetic response depend on the method used to compute
them. Here, we show that dissecting nuclear magnetic shielding tensors using natural …

Vibrational frequencies can be measured and calculated with high precision. Therefore, they
are excellent tools for analyzing the electronic structure of a molecule. In this connection, the …

The NICS (1) magnetic aromaticity index is split into NICS (1) and NICS (− 1) indices when
the points 1 Å above and below the ring center are inequivalent by symmetry. The two …

The NICS aromaticity indices of the rings in flexible phenylalanine (Phe), tryptophan (Trp),
tyrosine (Tyr), and histidine (His) chiral molecules were analyzed. These molecules have …

Helicenes consist of several fused rings twisted around an axis, forming a cylindrical helix,
with π‐delocalized electrons in the non‐planar rings. Induced magnetic fields dissecting the …

In this work, we investigate a particular class of carbon nanocones, which we name
graphannulenes, and present a generalized Hückel rule (GHR) that predicts the character …

The oxygen reduction reaction (ORR) is a process of primary importance in fuel cell
technology. The efficiency of carbon-based materials in this field has been already …

Because of carbon-based materials have shown excellent results for the adsorption of
hydrogen as an energy source, in this study, adsorption properties of 26 boron disubstituted …

The structures, electronic properties, and aromaticity of a series of thia [4] circulenes are
predicted using quantum chemical calculations. All the thia [4] circulenes studied adopt bowl …