In the current study, the density functional theory calculations (DFT) were employed to
determine the hydrogen storage properties of some nanoclusters including C 24, B 12 N 12 …

The electronic sensitivity and reactivity of a pristine Si, Ga and Ge-doped Al 24 N 24
nanocluster with AM drug were investigated using density functional theory (DFT). With …

By employing density functional theory (DFT) calculations, the adsorption properties of
carbamazepine (CBZ) molecules on the Al 24 N 24, B 24 N 24, and B 24 P 24 nanoclusters …

Based on density functional theory (DFT) and first-principles molecular dynamics (MD), a
new 3D hybrid Boron-Nitride-Carbon–interconnected frameworks (BNCIFs) consisting of …

By employing the density functional theory (DFT), the present investigation studied the
adsorption of an anti-Parkinson drug called Amantadine (AM) onto the nanoclusters of B 24 …

We investigated the potential application of Al24N24 nanocage (AlN-NC) as a drug delivery
system for the anticancer drug cisplatin (CP) through density functional theory computations …

The hydrogen storage capacity of Li-decorated Al 12 N 12 clusters is investigated using
density functional theory computations. The present results indicate that Li atoms are …

The hydrogen adsorption on B16N16 clusters decorated by Li atoms is studied by density
functional theory calculations. Li atoms transfer their electrons to the B atoms in B16N16 and …

Chemical sensors could pioneer great utilities in point-of-care diagnostic medical devices.
Therefore, the interaction of the B 24 N 24 and Al 24 N 24 nano-clusters with phenytoin was …

In this thesis, hydrogen storage and related properties of nanostructures such as Boron
Nitride (BN), Aluminum Nitride (AlN) and Silicon Carbide (SiC) were investigated by using …