In this review article, we have presented a detailed analysis of the recent advancement of
quantum mechanical calculations in the applications of the low-dimensional nanomaterials …

Graphdiyne (GDY) is a new member of the family of carbon-based nanomaterials with
hybridized carbon atoms of sp and sp 2, including α, β, γ, and (6, 6, 12)-GDY, which differ in …

The application of nanomaterials as drug delivery vehicles for a vast number of anticancer
drugs to reduce their severe adverse effects by transporting them into the targeted tumour …

In this research, for the first time; graphyne is investigated as a carrier for delivery of
anticancer drug, daunorubicin. The effectiveness of graphyne as a carrier, is explored with …

Abstract Applying Monte Carlo simulation, the critical and compensation behaviors of a
graphyne bilayer are explored in this study. The effects of the crystal field and exchange …

In the current study, the DFT calculations are performed to investigate the binding properties
of nonsymmetric cyanine dyes (1a, 1b, 1c and 1d) for DNA base pairs. The effect of change …

This study describes the first demonstration of using monocyclic C 18 and B 9 N 9 as active
materials for the sensing and removing of chemical warfare agents (CWAs) such as …

Graphdiyne (GDY) is a kind of nanomaterial from the graphene carbon family with excellent
physical and chemical properties. Despite some applications in medical engineering, GDY …

The adsorption of penicillamine (PCA) on pure B 12 N 12 and B 12 CaN 12 nanocages in
aqueous and chloroform solvents has been evaluated using density functional theory (DFT) …

In the present research, the interaction of chlormethine (CM) anticancer drug through its two
sites (N and Cl) with the X 3 OB 12 N 12 nano-cages (X= Li, Na, K) was investigated using …