The interaction of a few amino acids (AAs) with the graphene-like magnesium nitride (g-
Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations …

The unique features of zinc oxide nanosheet (ZnONS) as an appropriate platform for
Flutamide molecule was considered by means of density functional theory (DFT) framework …

Benzodiazepines (BZ or BZD) are a class of gabaminergic psychoactive chemicals used in
hypnotics, sedation, in the treatment of anxiety, and in other CNS disorders. These drugs …

Anticancer drug delivery is becoming a central scientific defy since it allows locating drug
release near the tumor cell and circumventing secondary side effects. Based on density …

In order to develop the potential applications of monolayer sheets as gas sensors, the
adsorption of formaldehyde (H 2 CO) molecule on graphene, hexagonal silicon carbide (h …

A series of molecular dynamics simulations were performed on 5-fluorouracil (5-Fu),
Alendronate (Ald), and Temozolomide (TMZ) anticancer drugs in the presence and absence …

In this paper, we evaluated adsorption of phosgene gas molecule (COCl 2), on the
hexagonal-aluminum nitride (h-AlN) nanosheet by using first-principles van der Waals …

An approach is proposed for assessment of the thermal properties of aqueous pristine
fullerene C60 and C70 dispersions (AFDs) at the level of 10–7–10–5 mol L–1 by …

The indiscriminate use of pesticides has caused several damages to the environment, in
particular the pollution of water reservoirs, so that this has motivated the development of …

We implement the ab initio van der Waals (vdW) calculations at the density functional level
of theory (vdW-DF) for the investigation of Pt adsorption ability of Al-doped carbon …