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This study first used phonon dispersion curves to validate the structural stability of the pristine α-phase black arsenic phosphorus (AsP) monolayer, and then combined molecular dynamics simulations to assess its structural stability under 300°C conditions, confirming its good stability. The stability of the Au-doped AsP monolayer(Au-AsP) was also assessed through simulations following doping. Once the material's stability was confirmed, the research explored modifications in the material’s geometric structure, adsorption energies, charge transfer, orbital interactions in the electronic densit..read more
Liujie Yang, Xiaolei Li, Tengfei Wang, Tiantian Xu, Jiahao Yang
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 497
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Here, the capacities of Cr-Si60, Cr-C60 and Cr-Ge60 nanocages of ORR are examined. The mechanisms of ORR on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages as catalysts are investigated. Results indicated that Cr have favorable bonds with Si, C and Ge of Cr-Si60, Cr-C60 and Cr-Ge60 nanocages. The OOH adsorption on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages is more favorite process than O2 dissociation from thermodynamic view point. The *OH formation is rate-determining for ORR on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages. The Cr-Si60, Cr-C60 and Cr-Ge60 have higher catalytic activity for ORR processes than meta..read more
Ziyan Cheng, Liyan You, Chaohong Ma and Tiang Hengo
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 510
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In this study, a novel electrochemical sensor for the determination of ibuprofen (IBU) is developed by modifying a glassy carbon electrode (GCE) with a composite of graphene (GR) and polythiophene (PTh). The unique combination of graphene’s exceptional conductivity and surface area with the high electrochemical stability of polythiophene enhances the sensor’s performance for IBU detection. The GR/PTh composite is synthesized via fluid/fluid interfacial polymerization and characterized using scanning electron microscopy (SEM) and transmission electron microscopy (TEM), providing essential insig..read more
Iram Yasmin, Muhammad Imran Kanjal, Uzma Sattar, Muhammad Wasim Afzal, Muhammad Irfan Ahamad, Rana Muhammad Zulqarnain, Lotfi Mouni
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 517
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The increasing demand for energy in the past two decades intensified the development of efficient and sustainable energy storage systems. In this context, the use of polymer-based composites is a promising approach as dielectric materials for next generation capacitors as a quick and burst energy source. A blend of polyvinyl alcohol (PVA) and chitosan (CS) was used as the matrix, while CuO particles acted as fillers. This work reports, for the first time, the synergistic interaction between PVA and chitosan matrices with CuO nanoparticles for dielectric investigations for advanced energy stora..read more
Rahmat Ullah, Tajamal Hussain, Adnan Mujahid, Ahsan Sharif and Ejaz Ahmed
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 528
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The current study reports synthesis, characterization, and bioactivities (antibacterial and antioxidant) of silver nanoparticles (AgNPs) using Buxus wallichiana and Buxus sempervirens polyphenolic fractions (PPF). A response surface methodology (RSM) optimized ultrasound assisted extraction technique was used for extraction. Binary solvent systems [solvent system-I (70% ethanol and 30% water), solvent system-II (50% ethanol and 50% water), and solvent system-III (30% ethanol and 70% water)] at time (60, 90 min) and temperature (30 °C, 45 °C, 60 °C) were utilized for obtaining PPF. In AgNPs sy..read more
Noor Ul Ain, Nargis Jamila, Naeem Khan, Ayesha Bibi, Raina Aman Qazi, Naheed Bibi
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 538
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Herein to explore nonlinear optical (NLO) properties, nine novel C₃N₄-based compounds have been theoretically developed through doping approach with coinage metals: copper (Cu), silver (Ag), and gold (Au). Every metal series has included three variations containing two, three, or four dopant atoms: (C₃N₄@2Cu, C₃N₄@3Cu, C₃N₄@4Cu, C3N4@2Ag, C3N4@3Ag, C3N4@4Ag, C3N4@2Au, C3N4@3Au, C3N4@4Au). These theoretically design model systems have been investigated with density functional theory (DFT) at the B3LYP/LANL2DZ level to study their electrical, optical, and NLO characteristics. Doping of C₃N₄ wit..read more
Sehrish Gul, Javed Iqbal, Ijaz Ahmad Bhatti and Muhammad Asghar
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 558
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Suzuki–Miyuara coupling facilitated the synthesis of phenylbenzofuran-2-carboxylate analogs (5a–5h). The structural characteristics of the target molecules were examined through a range of computational methodologies, such as molecular docking and DFT studies. Through computational studies, target molecules underwent additional screening for hemolytic, antibacterial (both gram-positive and gram-negative), and enzyme inhibitory activities, such as anti-urease and α-glucosidase, to assess their biological potential. The hemolytic results for compounds (5a–5h) indicated their nontoxicity towards ..read more
Lal Khan and Muhammad Zubair
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 580
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Coumarin derivatives show various pharmaceutical properties, including anti-cancer, anti-bacterial, anti-coagulant, and anti-diabetic. A novel series of coumarin-thiosemicarbazone hybrids was prepared and characterized by using ¹HNMR, mass and IR spectroscopy. The prepared compounds were assessed for their in vitro α-amylase inhibitory activity. Among the screened hybrids, Compounds 3c (IC50= 10.58 ± 0.14 µM) and 3e (IC50= 9.41 ± 0.15 µM) showed excellent inhibition against α-amylase as compared to the reference drug (acarbose IC50= 16.38 ± 0.17 µM). Molecular docking study indicated that com..read more
Muhammad Shahid Nazir, Matloob Ahmad, Azhar Rasul
- 05 Dec 2025
- Volume Detail: VOLUME 47, NO6, DEC-2025
- Pages: 596
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