Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules DOI
Farag M. A. Altalbawy,

Ali Fawzi Al‐Hussainy,

Suhas Ballal

et al.

Structural Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 5, 2024

Language: Английский

Deep eutectic solvent-modified polyvinyl alcohol/chitosan thin film membrane for dye adsorption: Machine learning modeling, experimental, and density functional theory calculations DOI
Mohammad Khajavian, Suzylawati Ismail

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: 294, P. 139479 - 139479

Published: Jan. 5, 2025

Language: Английский

Citations

2
Optimization of oxidative extractive desulfurization process using high performance natural amino acid-based deep eutectic solvent as extractant: Experimental versus computational study DOI

Theaveraj Ravi,

Asiah Nusaibah Masri, Hasrinah Hasbullah

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127453 - 127453

Published: March 1, 2025

Language: Английский

Citations

1
Unveiling the Potential of a Novel MXene-Activated Carbon Composite for the Removal of Polycyclic Aromatic Hydrocarbons from Wastewater DOI
Hifsa Khurshid, Muhammad Raza Ul Mustafa, Mohd Ali Hassan

et al.

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106022 - 106022

Published: Feb. 1, 2025

Language: Английский

Citations

0
Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis DOI
Nevin Çankaya, Hanifi Kebiroglu, Cengiz Soykan

et al.

Drug and Chemical Toxicology, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 17

Published: Feb. 28, 2025

In this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid) and CMA2OEM-co-DVB-co-VIM methacrylate-co-divinylbenzene-co-vinylimidazole) terpolymers was conducted. The structural chemical properties were examined using Fourier transform infrared (FT-IR) spectroscopy, frontier molecular orbital analysis, electrostatic potential (MEP) maps, 1H, 13C NMR thermochemistry surface maps (TCSM), toxicity assessments, physical properties, electron localization function (ELF), total (ESP) analyses. silico analyses, quantitative structure–activity relationship (QSAR) model used for Toxicity Estimation Software Tool (TEST) ProTox 3.0, web-based virtual laboratory, oral prediction. estimates TEST showed that both exhibited low profiles. Oral prediction emphasizes may pose greater risk compared to CMA2OEM-co-DVB-co-AMPS. addition, experimental thermal characterization these also performed. These analyses have provided significant insights into applications functional terpolymers.

Language: Английский

Citations

0
Computational insights into the electronic structure and adsorption properties of CN, CNCl, and NO2 on metal (Na, Zn, and Al,) doped fullerene surfaces DOI

Fredrick C. Asogwa,

Cynthia C. Igwe,

Henry O. Edet

et al.

Chemical Papers, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 30, 2024

Language: Английский

Citations

2
Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules DOI
Farag M. A. Altalbawy,

Ali Fawzi Al‐Hussainy,

Suhas Ballal

et al.

Structural Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 5, 2024

Language: Английский

Citations

0