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 …

Since the turn of the century, the synthesis, availability, and use of new psychoactive
substances (NPS) have been increasingly reported worldwide, being considered a complex …

In this present study, we have theoretically scrutinized the interaction mechanism of
Metronidazole drug on the surface of graphene, boron carbide and boron nitride nanosheets …

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 …

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 2015, phagraphene was introduced as a novel nanostructure, opening a new avenue in
carbonaceous nanomaterial research. Herein, we investigated the potential application of …

Despite the significant role of ciclopirox as a novel anticancer agent to treat various cancers
such as breast, liver, colorectal and bladder, it has some adverse effects and poor solubility …

DFT calculations on sensor-drug interactions are necessary for understanding binding
mechanisms, predicting sensor performance, evaluating stability and reactivity, and rational …

In this study, we evaluated the effect of the Celecoxib (CXB) adsorption on the electronic and
optical properties of B 12 N 12 fullerene by using density functional theory (DFT) and time …

The adsorption of naproxen (NPX) on surface of the boron phosphide (BP) and boron nitride
(BN) fullerene-like cages have been studied and discussed by using density functional …