Smart implementation of novel advanced nanomaterials is the key for the solution of many
complex problems of modern science. In recent years, there has been a great interest in the …

Boron nitride nanotubes (BNNTs) are of intense scientific interest due to their unrivaled
physicochemical characteristics, extraordinary thermal, electronic, mechanical, optical …

Using local, semilocal, and van der Waals energy-corrected density-functional theory (PBE+
vdW) calculations, we present a comparative study of DNA nucleobases [guanine (G) …

Understanding interactions of biomolecules with nanomaterials at the molecular level is
crucial to design new materials for practical use. In the present study, adsorption of three …

Silicene, a hexagonal buckled 2D allotrope of silicon, shows potential as a platform for
numerous new applications, and may allow for easier integration with existing silicon-based …

The effect of molecular polarity on the interaction between a boron nitride nanotube (BNNT)
and amino acids is investigated with density functional theory. Three representative amino …

A new class of quasi-planar 2D borophene B 35 has been investigated for gas sensing
properties towards different atmospheric gases by DFT methods. The global minimum …

Using first-principles calculation, the electronic and adsorption characteristics of ammonia
(NH 3) and phosphine (PH 3) gas molecules on hydrogenated armchair arsenene (arm …

Nanoparticles (NPs) have a great potential as nanosized drug-delivery carriers. Such
systems must safely deliver the drug to the site of the tumor without drug leakage, effectively …

Nowadays, the two-dimensional semiconductor-based sensor has been widely used to
sense different toxic gas and vapour molecules due to their high sensitivity, selectivity, and …