Catalysis is at the heart of modern-day chemical and pharmaceutical industries, and there is
an urgent demand to develop metal-free, high surface area, and efficient catalysts in a …

Boron carbide nanosheets (BC 3 NSs) are semiconductors possessing non-zero bandgap.
Nevertheless, there is no estimation of their thermal conductivity for practical circumstances …

Classical molecular dynamics simulations have been performed to investigate five
mechanical properties of defective penta-graphene under uniaxial tension, namely Young's …

Based on the molecular dynamics simulations, mechanical properties of the most recently
synthesized covalent fullerene network, ie, graphullerene sheet, under uniaxial tension, are …

Abstract Machine Learning (ML), a subset of Artificial Intelligence has been widely applied in
various domains, but it has only just begun to be employed in the field of engineering. In the …

The exploration of graphene-polyaniline (C 3 N) structures holds promise in multifunctional
materials, offering tailored mechanical and electrical properties with applications from …

Grain boundaries and doping play an important role in influencing the mechanical
behaviour of materials. In this article, Tersoff potential based molecular dynamics …

This paper investigates the effects of different amounts of N heteroatoms on the structural
and electronic properties of pristine graphene and the adsorption behavior of Li atoms on N …

In this article, Mg impurity effect on structural, electronic, magnetic and optical properties of C
3 N monolayer have been investigated using first principles calculations in the density …

Entanglement plays a fundamental role in the field of quantum computing and quantum
communication. In real conditions, a physical system is never isolated and inevitably …