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  1. No Access

    Article

    A Theoretical Investigation for Exploring the Potential Performance of Non-Fullerene Organic Solar Cells Through Side-Chain Engineering Having Diphenylamino Groups to Enhance Photovoltaic Properties

    The development of ecofriendly fabrication phenomenon is essential requirement for commercialization of non-fullerene acceptors. Recently, end-capped modeling is employed for computational design of five non-f...

    Fakhar Abbas, R. Bousbih, Ali Raza Ayub, Saba Zahid… in Journal of Fluorescence (2024)

  2. No Access

    Article

    Growth, experimental and theoretical investigation on the nonlinear optical, vibrational, and electronic properties of L-2-aminobutyric acid D-methionine crystal: a combined experimental and quantum chemical approach

    Single crystals of L-2-aminobutyric acid D-methionine (LABADM) with optical activity have been grown by the slow evaporation method from a solution of L-2-aminobutyric acid D-methionine and water. The thermal ...

    Ranjith Balu, Ali Raza Ayub… in Journal of Materials Science: Materials in… (2024)

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    Article

    Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique

    The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this research work utilizing the rB3LYP/6-31G(d,p) DFT approach. T...

    Ali Raza ayub, Muhammad Zeshan… in Journal of Inorganic and Organometallic Po… (2023)

  4. No Access

    Article

    Synthesis of nickel, calcium and magnesium naphthalene diimide complexes as supercapacitor materials

    Three novel coordination complexes [Ni(H2L1)(DMF)] (Complex 1), [Ca(H2L2)(DMF)] (Complex 2), and [Mg(H2L2)] (Complex 3) have been synthesized hydrothermally using naphthalene diimide (NDI) ligands. Additionally, ...

    Wajid Hussain, Maroof Ahmad Khan, Zhongkui Li, Muhammad Javed Iqbal… in Chemical Papers (2022)

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    Article

    A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)

    Theoretical study of super salt doped on B12N12 was conducted using density functional theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The structural properties were character...

    Ali Raza Ayub, Umer Yaqoob, Sidra Rafiq… in Journal of Inorganic and Organometallic Po… (2022)

  6. No Access

    Article

    Isolation and characterization of flavonoids from roots of Rauvolfia serpentina and evaluation of their hypotensive potential through angiotensin-converting enzyme (ACE) inhibition mode of action

    The purpose of this research was to characterize and identify novel bioactive flavonoids in Rauvolfia serpentina roots as natural, safe, and efficacious angiotensin-converting enzyme (ACE) inhibitor for the manag...

    Nazish Jahan, Farieha Hussian, Ali Raza Ayub, Mubashar Ilyas… in Chemical Papers (2022)