A brief review reporting the recent advances on the carbon nanostructured materials‐based
sensors covering recently published works is presented. Several works dealing with …

Cases of respiratory diseases have been increasing around the world, affecting the health
and quality of life of millions of people every year. Chronic respiratory diseases (CRDs) and …

The present work utilizes the density functional theory (DFT) and the classical molecular
dynamics simulation calculations to evaluate and understand the interaction mechanism …

Spectroscopic analysis and different quantum mechanical studies of four phramaceutically
active flavanoid compounds, 5, 7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one …

Letrozole and metronidazole are two commonly used drugs for the management of breast
cancer and parasitic infections, respectively. This manuscript attempts to study their …

Abstract Adsorption of 2, 4, 6-tribromoaniline (BA), 2, 4, 6-trifluoroaniline (FA) and 2, 4, 6-
trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was …

Adsorption of the sorbic acid drug onto the surface of coronene/fullerene/fullerene like
nanocages was investigated by theoretical calculations. Our results showed that the sorbic …

This research deals with the interaction of a synthetic bio-relevant drug-molecule with
fullerene like nanocages specifically C 24 and B 12 N 12 to explore their potential as carrier …

In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing
material for tetryl was investigated by density functional theory. For this aim, the structures of …

Abstract Density Functional Theory (DFT) calculations where performed to study the
structural, electronic and nonlinear optical properties, global reactivity descriptors and the …