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7 ta ish

Ish: Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties

  1. Selective synthesis of β-TaON: The critical influence of oxygen partial pressure in ammonolysis

    Mirabbos Hojamberdiev, Ronald Vargas, Lorean Madriz +7

    MaqolaInorganic Chemistry and MaterialsDalton Transactions20251 iqtibos
    ABI

  2. Exploring the Multifunctional Properties of Novel Full-Heusler AcCuZ2 (Z = Se, Te) for High-Efficiency Photovoltaic and Renewable Energy Technologies

    Abrar Nazir, Aparna Dixit, Ali B.M. Ali +7

    MaqolaHeusler alloys: electronic and magnetic propertiesJournal of Electronic Materials20251 iqtibos
    ABI

  3. Probing the physical attributes of calcium-based perovskites for ACaI3 (A = Li and Na) perovskites for next-generation renewable energy devices via TB-mBJ approach

    Abrar Nazir, Refka Ghodhbani, Ejaz Ahmad Khera +5

    MaqolaPerovskite Materials and ApplicationsJournal of Electroceramics20251 iqtibos
    ABI

  4. Elucidating the multifunctional properties of double perovskite hydrides X2MnTlH6 (X = Na, K): A DFT study of half-metallicity, magnetism, hydrogen storage, and optical properties

    Muawya Elhadi, Kakul Husain, Abid Zaman +8

    MaqolaPerovskite Materials and ApplicationsInorganic Chemistry Communications20250 iqtibos
    ABI

  5. DFT and experimental study of structural, optical and thermodynamic properties of perovskite SmAsO3 for optoelectronic applications

    Muawya Elhadi, Kakul Husain, Amir Sohail Khan +8

    MaqolaChalcogenide Semiconductor Thin FilmsPhysica B Condensed Matter20250 iqtibos
    ABI

  6. First-Principles Investigation of Structural, Electronic, Mechanical and Optical Properties of Tl Based Semiconducting Perovskites TlVX3 (X = Br, I) for Reflective Coating Applications

    Amina, Kakul Husain, Salhah Hamed Alrefaee +9

    MaqolaPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20250 iqtibos
    ABI

  7. Ab initio insights into the physical properties of cubic CeFeO3 perovskite

    Abrar Nazir, Ali B. M. Ali, Ejaz Ahmad Khera +5

    MaqolaCopper-based nanomaterials and applicationsComputational Condensed Matter20260 iqtibos
    ABI