One of the most favorable environmental applications of nanotechnology has been in air
pollution remediation in which different nanomaterials are used as nanoadsorbents …

We applied first-principles calculations and studied the structures and electronic properties
of SO 2, NH 3, H 2, N 2, CH 4, H 2 O, N 2 O, CO, CO 2, HCN, and H 2 S molecules adsorbed …

In this study, density functional theory (DFT) has been used to build armchair graphene
nanoribbon (AGNR) gas sensor and study its capacity to detect carbon monoxide (CO) …

In this study, density functional theory (DFT) calculations were used to investigate the
interaction of the B 12 N 12 and Al 12 N 12 nano-cages with alprazolam (ALP) in the gas …

The removal of paracetamol from water is of prime concern because of its toxic nature in
aquatic environment. In the present research, a detailed DFT study is carried out to remove …

Boron nitride (BN) has gradually emerged as a significant focus of research due to its unique
physical and chemical properties. Over the past few years, substantial advancements have …

Molybdenum trioxide (MoO 3) with α-phase is a promising material for gas sensing because
of its high sensitivity, fast response and thermodynamic stability. To probe the mechanism of …

The spin polarized structural, electronic, and transport properties of Zn-passivated zigzag
boron nitride nanoribbons (ZBNNRs) at the selective boron and nitrogen edge atoms along …

Abstract Using Monte Carlo simulation, we investigated magnetic and thermodynamic
characteristics of the rectangle core–shell ferrimagnetic mixed-spin (3/2, 2) Ising nanoribbon …

Using the tight-binding approach based on density functional theory (DFT) and
nonequilibrium Green's function (NEGF) computations, the potential use of single-walled …