An overview of conceptual-DFT based insights into global chemical reactivity of volatile sulfur compounds (VSCs)

M Bhatia - Computational Toxicology, 2024 - Elsevier
Volatile sulfur compounds (VSCs) are highly volatile and most frequently associated with
oral malodor. The odor quality is associated with the size and shape of the molecule along …

Hydrodeoxygenation of lignin-derived phenols into cycloalkanes by atomically dispersed Pt-polyoxometalate catalysts

X Gao, R Ma, Z Liu, S Wang, Y Wu, G Song - Applied Catalysis B …, 2024 - Elsevier
We report atomically dispersed Pt sites anchored on polyoxometalate cesium salts as robust
and durable catalysts for upgrading lignin into hydrocarbons at relatively mild conditions …

[HTML][HTML] Rapid and highly efficient removal of aqueous perfluorooctanoic acid using deep eutectic solvents for sustainable water remediation: An integrated …

S Eid, T Lemaoui, AS Darwish, M Abi Jaoude… - Chemical Engineering …, 2024 - Elsevier
This work reports on the first use of deep eutectic solvents (DESs) as an environmentally
sustainable solution for the extractive removal of perfluorooctanoic acid (PFOA), one of the …

[HTML][HTML] An electrodeposition of Cu-MOF on platinum electrode for efficient electrochemical degradation of tartrazine dye with parameter control and degradation …

A Ganash, S Othman, A Al-Moubaraki… - Applied Surface Science …, 2024 - Elsevier
Electrochemical oxidation is a low-toxicity, fast-reacting technology that is easy to employ.
This technology has great promise for improving the sustainability and efficiency of …

[HTML][HTML] Molecular modeling, DFT studies and biological evaluation of methyl 2, 8-dichloro-1, 2-dihydroquinoline-3-carboxylate

JA Agwupuye, TE Gber, HO Edet, M Zeeshan… - Chemical Physics …, 2023 - Elsevier
The need for Novel antimicrobial drugs aim at combating the essential elements of bacterial
metabolism including cell walls, DNA gyrase, DNA-directed RNA polymerase, protein …

Efficient electrochemical degradation of congo red dye by Pt/CuNPs electrode with its attractive performance, energy consumption, and mechanism: Experimental and …

A Ganash, L Alajlani, E Ganash… - Journal of Water Process …, 2023 - Elsevier
Clean and sustainable sources of drinkable water require continuous wastewater treatment.
In this study, a thin film of copper nanoparticles (CuNPs) was simply electrodeposited using …

In vitro antifungal activity, cytotoxicity and binding analysis of imidazolium based ionic liquids with fluconazole: DFT and spectroscopic study

Y Kumar, FA Wani, S Ahmedi, A Shamsi… - Journal of Molecular …, 2024 - Elsevier
Fungal infections represent a significant challenge in various living organisms, including
humans, animals, and plants. Fungi are versatile organisms capable of thriving in diverse …

Biosensor for the early diagnosis of lung cancer: A DFT study on the applicability of metal-doped graphene structures

Ş Korucu, A Kose, MF Fellah - Sensors and Actuators A: Physical, 2024 - Elsevier
The usability of metal-doped graphene structures as biosensor was investigated to develop
a preliminary diagnosis of lung cancer in this study. The adsorption and sensing properties …

Third-order optical nonlinearities of 1, 5-Diaminoanthraquinone for optical limiting application

MC Sreenath, IH Joe, VK Rastogi - Optics & Laser Technology, 2018 - Elsevier
Third-order nonlinear optical properties of 1, 5-Diaminoanthraquinone have been studied.
The vibrational and optical properties of the compound were analysed experimentally by FT …