[HTML][HTML] Pd doped carbon nanotubes as a drug carrier for Gemcitabine anticancer drug: DFT studies

FN Ajeel, KH Bardan, SH Kareem, AM Khudhair - Chemical Physics Impact, 2023 - Elsevier
A calculation based on density functional theory has been used to study the ability of Pd
doped armchair single-walled armchair carbon nanotubes as a drug delivery system for …

Anticancer drugs delivery and adsorption computations in pure and Stone–Wales defect armchair graphene nanoribbons

AM Khudhair, A Ben Ahmed - Optical and Quantum Electronics, 2023 - Springer
In this study, armchair graphene nanoribbons (AGNRs) and AGNRs Stone–Wales defects-
based delivery nanomaterials were developed via QuantumATK and used to deliver four …

[HTML][HTML] Theoretical insights into tunable electronic properties of graphene quantum dots through ZnO do**

FN Ajeel, KH Mohsin, HG Shakier, SK Khamees… - Chemical Physics …, 2023 - Elsevier
Quantum dots are interesting systems because they can be tuned electronically. We used
graphene quantum dots (GQDs) known as the formula C 24 H 12 as a model for studying the …

Utilizing circumcoronene and BN circumcoronene for the delivery and adsorption of the anticancer drug floxuridine

AM Khudhair, AB Ahmed - Computational and Theoretical Chemistry, 2023 - Elsevier
Materials based on graphene have been increasingly exploited as drug delivery methods in
biomedicine. In this work, Circumcoronene (CC) and Boron Nitride Circumcoronene (BNCC) …

Engineering and controlling the electronic properties of zigzag and armchair boron nitride nanotubes with various concentrations of oxygen impurities

MH Mohammed, FN Ajeel, SH Mohammed… - Chinese Journal of …, 2024 - Elsevier
This research underscored the comprehension of the electronic properties of the various
diameters for zigzag and armchair single-wall boron nitride (ZSWBNNTs and ASWBNNTs) …

Strategies on improvement of pigment formation and reduction of citrinin in Monascus fermentation

L Mou, R Pan, W Jiang, W Zhang, F **n… - Biofuels, Bioproducts …, 2023 - Wiley Online Library
Monasucs pigments, as natural food colorants, have worldwide popularity owing to their
antibacterial ability and superior coloring characteristics, as well as various applications in …

Tuning the band gap in graphene nanoflakes via various impurities

TA Omeer, MH Mohammed - Nano-Structures & Nano-Objects, 2023 - Elsevier
The electronic properties of GNFs are controlled by utilizing different impurities, such as
boron, nitrogen and oxygen. The differences in the electronic properties of the pristine GNFs …

The Present and Doped Bilayer Circumcoronene and Bilayer BN Circumcoronene as Carriers for Hydroxyurea Anticancer Drug Delivery

AM Khudhair, AB Ahmed - BioNanoScience, 2024 - Springer
Among the low-dimensional carbon-based systems, bilayer graphene garners great interest.
In contrast to monolayer graphene, infinite bilayer graphene displays a gap in the electronic …

Using of cellulose with various nanoparticles as chelating factors in nanovaccines: Density functional theory investigations

MH Mohammed, BA Jarullah, FH Hanoon - Solid State Communications, 2020 - Elsevier
Density functional theory (DFT) calculation was carried out to understand the nature of the
interactions between Cellulose/single-wall boron nitride nanotube (Ce/SWBNNTs) …