Molecular modeling analysis for functionalized graphene/sodium alginate composite

H Elhaes, A Ibrahim, O Osman, MA Ibrahim - Scientific reports, 2024 - nature.com
This study examined the functionalization of graphene with easily ionizable elements, such
as lithium, and subsequently its interaction with the biopolymer sodium alginate (SA), to …

[HTML][HTML] DFT Insights into the Mechanical Properties of NMs

MA Islam, N Hossain, Z Ahsan, M Rana… - Results in Surfaces and …, 2025 - Elsevier
NMs, whose dimensions are below 100 nm, provide unique mechanical properties from
quantum effects, surface phenomena, and small-scale interactions that account for their …

Comparative Monte Carlo study on magnetic characteristics in β12, χ3 and striped Borophene structures

R El Fdil, H Sabbah, D Kabouchi, Z Fadil… - Physica B: Condensed …, 2024 - Elsevier
Abstract This comparative Monte Carlo study compares the magnetic properties of β₁₂,
χ₃, and striped Borophene structures to reveal differences in magnetization, susceptibility …

Graphene oxide and silicene as 2D platforms for complexation and intracellular delivery of siRNA

L Razavi, H Raissi, F Farzad - Journal of Drug Delivery Science and …, 2024 - Elsevier
A successful small interfering RNA (siRNA) delivery system is dependent on the
development of a suitable siRNA carrier. The reports have shown that two-dimensional …

Feasibility of nitride-based nanocages for the targeted delivery of ifosfamide: a DFT exploration

AU Rahman, DM Saaduzzaman, SM Hasan… - New Journal of …, 2024 - pubs.rsc.org
Cancer is one of the most serious health issues and the second leading cause of death after
heart disease. Targeted delivery of anticancer drugs via nanocages can help overcome the …

Exploring β12-Borophene magnetic response through Monte Carlo simulations

D Kabouchi, H Sabbah, Z Fadil, E Salmani… - Philosophical …, 2025 - Taylor & Francis
In this work, we used Monte Carlo simulations under the Metropolis algorithm to study the
magnetic characteristics of β12-Borophene. We investigated the effects of temperature …

Magnetic Feature Analysis in Striped Borophene-Like: A Monte Carlo Study

D Kabouchi, H Sabbah, Z Fadil, A Mhirech… - Brazilian Journal of …, 2024 - Springer
This article describes the use of Monte Carlo simulations to examine the magnetism of a
planar striped Borophene-like nanostructure, which is made up of atoms with spin σ-1. We …

Potentiality of phosphide-based nanotubes for breast cancer detection: A DFT investigation

AU Rahman, DM Saaduzzaman, SM Hasan… - …, 2024 - iopscience.iop.org
Breast cancer is one of the most basilisk cancers for women due to its high mortality rate
which can be prevented drastically with early-stage detection. In this work, the adsorption …

Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations

I Boudjahem, A Nemamcha, H Moumeni, N Brahimi - Structural Chemistry, 2024 - Springer
This study investigates the impact of do** various heteroatoms (O, S, N, B, and P) within
pristine graphene lattice to tailor its structural, electronic, optical, and non-linear optical …

[HTML][HTML] Roles of do** in enhancing the performance of graphene/graphene-like semiconductors

Y Zhou, X He, M Li - AIP Advances, 2025 - pubs.aip.org
Graphene is renowned for its excellent chemical, thermal, mechanical, electrical, and optical
properties, which arise from its unique bonding structure. However, graphene is intrinsically …