Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study DOI
Ahmad J. Obaidullah, Adel Alhowyan, Wael A. Mahdi

и другие.

Diamond and Related Materials, Год журнала: 2024, Номер unknown, С. 111915 - 111915

Опубликована: Дек. 1, 2024

Язык: Английский

Detection of COVID-19 with the naked eye using C60-based sensors for isobutyric acid in exhaled air: A DFT/TDDFT study DOI

Kamal Y. Thajudeen,

Mohammed Muqtader Ahmed, Saad Ali Alshehri

и другие.

Diamond and Related Materials, Год журнала: 2025, Номер 153, С. 112013 - 112013

Опубликована: Янв. 21, 2025

Язык: Английский

Процитировано

0
COVID-19 Detection via Isobutyric Acid Biomarker: A DFT Computational Study on Beryllium-Doped C60 Fullerene DOI
Stève–Jonathan Koyambo-Konzapa,

Ali Oubella,

Ali Altharawi

и другие.

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 137, С. 108987 - 108987

Опубликована: Фев. 19, 2025

Язык: Английский

Процитировано

0
Rapid and efficient detection of acetone using C20-based nanostructures: A novel non-invasive strategy for diabetes assay through DFT/TD-DFT calculations DOI
Ahmed Al‐Omari

Diamond and Related Materials, Год журнала: 2025, Номер unknown, С. 112137 - 112137

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0
DFT and QTAIM Insights into Al- and Zn-Doped C20 Fullerenes for H2S Sensing: Asthma Biomarker and Environmental Pollutant DOI
Bader Huwaimel,

Saad Alqarni

Chinese Journal of Physics, Год журнала: 2025, Номер unknown

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Design of C24 fullerene-based sensors for gamma-butyrolactone detection as advanced tools for biomedical and pharmaceutical applications DOI Creative Commons
Bader Huwaimel,

Saad Alqarni

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Апрель 21, 2025

The detection of gamma-butyrolactone (GBL) is crucial in medicinal chemistry due to its role as a precursor gamma-hydroxybutyrate (GHB) and potential for misuse. This study presents sensor GBL based on fullerene C24 beryllium-, calcium-, magnesium-doped derivatives. Using density functional theory (DFT) time-dependent DFT (TD-DFT), we optimized the structures analyzed their electronic, optical, quantum properties. Key parameters such energy gaps, chemical reactivity, dipole moments, adsorption energies were evaluated. Among studied systems, (MgC23) exhibited highest pronounced red shift UV absorption upon complexation, an optimal balance recovery time. These results highlight MgC23 promising candidate sensitive efficient pharmaceutical forensic applications.

Язык: Английский

Процитировано

0
Synthesis, Characterization, DFT, and in-Silico Analysis of Isoxazole-thiazolidinone Hybrids: Reactivity and Anticancer Potential Assessed through Pharmacological Network, Molecular Dynamics, Molecular Docking, and ADMET Analysis DOI
Ali Altharawi,

Mohamed Enneiymy,

Younesse Ait Elmachkouri

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142088 - 142088

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Covid-19 Detection Via Isobutyric Acid Biomarker: A Dft Computational Study on Beryllium-Doped C60 Fullerene DOI
Stève–Jonathan Koyambo-Konzapa

Опубликована: Янв. 1, 2024

Язык: Английский

Процитировано

0
Systematic literature review on quantum applications in nanotechnology DOI

Alberto Lopez Pacheco,

José Aguilar

The Journal of Supercomputing, Год журнала: 2024, Номер 81(1)

Опубликована: Дек. 7, 2024

Язык: Английский

Процитировано

0
DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy DOI
Adel Alhowyan, Wael A. Mahdi, Ahmad J. Obaidullah

и другие.

Diamond and Related Materials, Год журнала: 2024, Номер unknown, С. 111873 - 111873

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

0
Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study DOI
Ahmad J. Obaidullah, Adel Alhowyan, Wael A. Mahdi

и другие.

Diamond and Related Materials, Год журнала: 2024, Номер unknown, С. 111915 - 111915

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

0