A5082193714- Chalcogenide Semiconductor Thin Films
- Organic Electronics and Photovoltaics
- Heusler alloys: electronic and magnetic properties
- Perovskite Materials and Applications
- Conducting polymers and applications
- Advanced Thermoelectric Materials and Devices
- 2D Materials and Applications
- Synthesis and biological activity
- Magnetic and transport properties of perovskites and related materials
- Polyoxometalates: Synthesis and Applications
- Molecular Junctions and Nanostructures
- Nonlinear Optical Materials Research
- Quantum Dots Synthesis And Properties
- Porphyrin and Phthalocyanine Chemistry
- Cancer therapeutics and mechanisms
- Advanced Condensed Matter Physics
- Iron-based superconductors research
- Electrocatalysts for Energy Conversion
- Click Chemistry and Applications
- Crystal Structures and Properties
- Nonlinear Optical Materials Studies
- Fullerene Chemistry and Applications
- Boron and Carbon Nanomaterials Research
- Inorganic Chemistry and Materials
- Advanced battery technologies research
Tsinghua University
2021-2025
Bahauddin Zakariya University
2023-2024
Payame Noor University
2023
Peking University
2023
Umm al-Qura University
2023
Pondicherry University
2023
University of Agriculture Faisalabad
2020-2022
Gomal University
2022
Abstract Herein, the aim of this work was to investigate intermolecular interactions between polyoxometalate (POMs) as a drug‐delivery system with nitrosourea at different sites: CH 3, COOH, NH 2, NO 2 and OCH 3 using density functional theory (DFT) M062X/LanL2DZ level theory. The result showed that, lowest bond lengths recorded for adsorbate nanocage were 1.40Å, 1.64Å, 1.40Å 1.57Å NU/POM(CH ), NU/POM(NH NU/POM(NO ) NU/POM(OCH respectively. had highest adsorption energy in three phases:...
Non-small cell lung cancer (NSCLC) is a major pathological type of and accounts for more than 80% all cases. In healthcare management, it challenging to understand the mechanism NSCLC due diverse spectra limited number reported data. Selaginella tamariscina an evergreen perennial plant, hermaphrodite, used treat numerous diseases, including NSCLC. vitro research revealed therapeutic importance S. in contrast NSCLC, but molecular still unclear. present study, network pharmacology technique...
Screening a green corrosion inhibitor that can prevent Al anode and enhance the battery performance is highly significant for developing next-generation Al-air batteries. This work explores non-toxic, environmentally safe, nitrogen-rich amino acid derivative, N(α)-Boc-l-tryptophan (BCTO), as anodes. Our results confirm BCTO has an excellent inhibition effect Al-5052 alloy in 4 M NaOH solution. An optimum addition (2 mM) increased performance; efficiency was 68.2%, utilization reached 92.0%....
Abstract The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to development novel materials for active layer. current investigations reveal potential nine previously unexplored molecules ( TP1–TP9 ) designed by end group modification TPT4F molecule. These were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach study various photovoltaic geometrical parameters. results obtained through computations indicated improvement...
Abstract The thermoelectric performance and adjustable optical properties of chalcogenides are noteworthy. Density functional theory is employed to study the electrical, optical, novel CsYMSe3 (M = Cd, Zn) quaternary chalcogenides. A direct band gap nature was predicted based on profile study. Using PBE-GGA TB-mBJ, reported gaps 2.12 eV 2.92 for CsYZnSe3 2.11 3.07 CsYCdSe3, respectively. results showed that in both materials, hybridization orbital Cs-p/d Se-p were responsible energy losses....