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Work: Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

  1. Study of structural, electronic, optical and mechanical properties of K2ScCuF6 and K2YCuF6 perovskites via DFT calculations

    Amina, Muhammad Uzair, Amir Sohail Khan +10

    ArticleHeusler alloys: electronic and magnetic propertiesResults in Physics20242 citations
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  2. Structural, Electronic, Optical and Elastic Characteristics of Cubic Perovskites TlXBr3 (X = Cu, Ag): A First Principles Calculations

    Ghaferah H. Al‐Hazmi, Amina, Albandary Almahri +9

    ArticlePerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20241 citations
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  3. Grafted Natural Gums Used as Sustainable Corrosion Inhibitors

    Brahim El Ibrahimi, Elyor Berdimurodov, Walid Daoudi +1

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  4. Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis

    Valentine Chikaodili Anadebe, Collince Omondi Awere, Abhinay Thakur +7

    ArticleCorrosion Behavior and InhibitionJournal of Molecular Graphics and Modelling20250 citations
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  5. DFT driven insights into physical, opto-electronic attributes of novel layered Sr2MO4 (M = Hf, Ti, V) perovskites for advanced solar cell applications

    Abrar Nazir, Aparna Dixit, Ejaz Ahmad Khera +6

    ArticleHeusler alloys: electronic and magnetic propertiesIndian Journal of Physics20250 citations
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  6. Electrochemistry at steel/ acid interface: Adsorption and corrosion inhibition effect of chemically modified expired amantadine drug

    Mrityunjay Shukla, Shailendra Yadav, Elyor Berdimurodov +4

    ArticleCorrosion Behavior and InhibitionResults in Chemistry20260 citations
    ABI