First-principle calculations under the framework of density functional theory have been
performed to study the adsorption of COCl 2 (Phosgene) gas molecule on armchair boron …

In this work, the magneto-charge structure factor (CSF) of hexagonal doped armchair boron-
nitride nanoribbons (ABNNRs) has been addressed using the tight-binding Hamiltonian …

The present work exhibits density functional theory (DFT) based first-principles calculations
to explore the sensing properties of bare armchair boron nitride nanoribbons (ABNNR) for …

Since from the inception, 2-D materials have gained considerable attention for sensing
applications due to larger surface to volume ratio. Here, we compared the sensing capability …

The quantum chemical model of QTAIM approach based on topology of the quantum have
characterized the electromagnetic interactions of B15N15 and B15N15H x (x= 4, 8, 12, 16 …

The density functional theory based first-principles calculations have been employed to
explore the chlorine sensing properties of zigzag boron nitride nanoribbons (ZBNNR). The …

Using density functional theory, we predict half-metallicity in edge hydrogenated armchair
boron nitride nanoribbons (ABNNRs). The predicted spin polarization is analyzed in detail …

We predict the possibility of spin based electronic transport in edge fluorinated armchair
boron nitride nanoribbons (ABNNRs). The structural stability, electronic and magnetic …

In this study, the isolated boron nitride nanotube has been characterized using the B3LYP
exchange-correlation functional of theory by electron paramagnetic resonance of EPR3 …

In the present investigation, we studied the structural stability and electronic properties of
bare and various adsorbed gas molecules ZGaNNR-2, ZGaNNR-4 and ZGaNNR-6 …