Several ortho, meta, and para substituted benzoic acids have been studied to quantify the
substituent effects by analysing subtle variations in the molecular electrostatic potential …

N-Acetylcysteine, a precursor of glutathione, is an effective antioxidant present in biological
systems. The mechanism of scavenging action of N-acetylcysteine for the OH radical was …

Distinct edge effects on physical and chemical properties are known to exist in graphene
and graphene nanoribbons (GNRs). The present study provides a clue to understand the …

As the hydroxyl (OH) and perhydroxyl (OOH) radicals are known to play important roles in
biological systems, their reactions with cytosine and thymine were studied. Addition …

The photoisomerization of urocanic acid (UCA)—which is present in human skin epidermis,
where it acts as a sunscreen—from its trans isomer to its cis isomer upon exposure to UV-B …

The enzyme adenine DNA glycosylase, also called MutY, is known to catalyze base excision
repair by removal of adenine from the abnormal 2′-deoxyadenosine: 8-oxo-2 …

Methylation of the DNA bases in the Watson–Crick GC and AT base pairs by the
methyldiazonium ion was investigated employing density functional and second order …

Several polycyclic aromatic hydrocarbons (PAHs) were studied as finite size models of
graphene and graphene nanoribbons using density functional theory. Continuous electron …

A new charge distribution is proposed for the amino acids where each atom is associated
with two point charges while each bond center is associated with one point charge …

Transition-metal complexes have a wide range of applications, but the development of
analysis tools can enhance their usage. These complexes have been widely used as …