The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in
cancer treatment, has spurred significant attention within the research community over the …

This study presents a theoretical investigation of mercaptopurine adsorption on graphene
and ZnO monolayer using first-principles simulations with dispersion-corrected density …

Density functional theory calculations are utilized for probing the effect of doping Al, Ga, and
Zn atoms on the sensing performance of a C60 fullerene in detecting the dichlorosilane (DS) …

In this work, the influence of vacancy defects and germanium (Ge)-doping on structural
stability, electronic and thermoelectric (TE) characteristics of armchair graphene …

Nanostructures, nowadays, found growing applications in different scientific and industrial
areas. Nano-coins, nanosheets, and nanotubes are used in medical applications as sensors …

The structural and energetic features of sulfur-doped ZnO nanoparticles (NPs) were studied
using DFTB approach. The cohesive energy reveals that lower sulfur concentration causes …

Graphdiyne (GDY) is a recently discovered two-dimensional carbon allotrope that holds
significant promise for applications in hydrogen adsorption and storage technology. This …

The problems of the environmental pollution and the lack of energy carriers are propellant
for the development and utilization of clean energies. Hydrogen as a clean energy for …

Carbon mesoporous materials (CMMs) with various ZnO loading concentrations have been
fabricated as sensitive chemical sensors for nitrogen dioxide (NO 2) and ammonia (NH 3) …

Although rare earth (RE) nitride adopt a rock salt as equilibrium structure, the first-principles
calculations; based on density functional theory (DFT) with the ultrasoft pseudopotential …