Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations

Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

“…Doping could be a vital associated sure‐fire strategy for police investigation of the properties of a nanomaterial as an associate adsorbent or as an intrinsic semiconductor. [ 64 ] The dopants alter the sorption properties by dynamic the HOMO‐LUMO energy gap (HLG) and morphology, making additional centers for aminoalkanoic acid interaction on the adsorbent surface.…”

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

“…This graphical representation provides insights into the types of interactions (bonds) formed between the adsorbent and adsorbate and offers a clear understanding of the delivery ability of the materials investigated. The electron density ρ(r) values indicate the strength of interactions, with higher values suggesting strong chemical bonding between the studied system [ 88 ]. The values of ρ(r) in this study ranged from 0.110 to 0.811 a.u which indicated strong electrostatic interactions.…”

Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

“…The LHE is an essential property in solar cells and plays a key role in thus increasing short-circuit current density JSC. Furthermore, an increase in Radiant lifespan will slow down the charge recombination process and improve the efficacy of photovoltaic cells, resulting in high light-emitting efficiency [ 54 , 55 ]. The values obtained for LHE and radiative lifetimes with the calculation method (TD-DFT) CAM-B3LYP/6-311+G are shown in Fig.…”