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7 works

Work: 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

    ArticleInorganic Chemistry and MaterialsDalton Transactions20251 citations
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  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

    ArticleHeusler alloys: electronic and magnetic propertiesJournal of Electronic Materials20251 citations
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  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

    ArticlePerovskite Materials and ApplicationsJournal of Electroceramics20251 citations
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  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

    ArticlePerovskite Materials and ApplicationsInorganic Chemistry Communications20250 citations
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  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

    ArticleChalcogenide Semiconductor Thin FilmsPhysica B Condensed Matter20250 citations
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  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

    ArticlePerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20250 citations
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  7. Ab initio insights into the physical properties of cubic CeFeO3 perovskite

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

    ArticleCopper-based nanomaterials and applicationsComputational Condensed Matter20260 citations
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