C24 Fullerene and its derivatives as a viable glucose sensor: DFT and TD-DFT studies
The requirement of highly sensitive, selective and responsive sensor for biomolecules
remains a subject of great interest and under the development. We aimed to explore new 0D …
remains a subject of great interest and under the development. We aimed to explore new 0D …
Exploring the structural, electronic, and hydrogen storage properties of hexagonal boron nitride and carbon nanotubes: insights from single-walled to doped double …
MAS Sakr, H Abdelsalam, NH Teleb… - Scientific Reports, 2024 - nature.com
This study investigates the structural intricacies and properties of single-walled nanotubes
(SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) …
(SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) …
Metals (Ga, In) encapsulated aluminum nitride nanotubes (AlNNTs) as nonenzymatic sensors for biomarker volatiles of liver cirrhosis: A computational study
In the realm of scientific curiosity, the quest to develop groundbreaking biosensor
technology and materials that cater to the urgent societal demands in healthcare …
technology and materials that cater to the urgent societal demands in healthcare …
Electronic and optical properties of chemically modified 2D GaAs nanoribbons
We employed density functional theory calculations to investigate the electronic and optical
characteristics of finite GaAs nanoribbons (NRs). Our study encompasses chemical …
characteristics of finite GaAs nanoribbons (NRs). Our study encompasses chemical …
New Cap-Holed AlP, GaP, and InP Nanotubes
R Mendoza-Báez, D García-Toral, JF Rivas-Silva… - ACS …, 2024 - ACS Publications
The structural, vibrational, and electronic properties of new inorganic X-phosphide
nanotubes (ch-XPNT), with X= Al, Ga, or In and chirality of (5, 5), are investigated. These …
nanotubes (ch-XPNT), with X= Al, Ga, or In and chirality of (5, 5), are investigated. These …
Tuning structural and electronic properties of single-walled SiC nanotubes
Z Afshoon, T Movlarooy - silicon, 2023 - Springer
The structural and electronic characteristics of the zigzag and armchair single-walled SiC
nanotubes have been considered based on density functional theory (DFT). We have …
nanotubes have been considered based on density functional theory (DFT). We have …
Sulfur doping concentration effect on the electronic and structural properties of ZnO nanoparticles: Insights from DFTB calculations
M Kurban - Computational and Theoretical Chemistry, 2023 - Elsevier
The structural and energetic features of sulfur-doped ZnO nanoparticles (NPs) were studied
using DFTB approach. The cohesive energy reveals that lower sulfur concentration causes …
using DFTB approach. The cohesive energy reveals that lower sulfur concentration causes …
[HTML][HTML] Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from quantum …
EC Agwamba, H Louis, I Benjamin, EE Ekereke… - Chemical Physics …, 2023 - Elsevier
Density functional theory (DFT) computing was used in this study to examine the feasibility
for detecting the interaction of nitrogen (Ochra@ AlN... N), oxygen (Ochra@ AlN... O), and …
for detecting the interaction of nitrogen (Ochra@ AlN... N), oxygen (Ochra@ AlN... O), and …
Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes
The sensing and diameter-dependent properties of armchair Boron Nitride nanotubes
(BNNTs) were scrutinized based on density functional theory (DFT) to find out their …
(BNNTs) were scrutinized based on density functional theory (DFT) to find out their …
DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes
M Shabani, T Movlarooy… - International Journal of …, 2023 - Wiley Online Library
The electronic and structural properties of the armchair and zigzag single‐walled GaN
nanotubes (GaNNTs) are studied by using density functional theory. The effects of tube …
nanotubes (GaNNTs) are studied by using density functional theory. The effects of tube …