Search Results - "DFT"

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  1. First principles insights on CO adsorption on metal surfaces by Gameel, Kareem

    Published 2019
    Subjects: “…DFT…”
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  2. Nanostructured Cu-Zn Electrode Materials for Green Hydrogen Production by Leil, Rahma

    Published 2024
    Subjects: “…DFT…”
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  3. A computational study of acidic Ionic Liquids for cellobiose hydrolysis in ionic liquids by Nel, Jessica Lisé

    Published 2020
    Subjects: “…DFT…”
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  4. Theoretical and experimental studies on PIBSA-based surfactants

    Published 2026
    Subjects: “…DFT…”
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  5. Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene

    Published 2014
    Subjects: “…Density functional theory (DFT)…”
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  6. Ab-initio investigation of the antimony-vacancy complex and related defects in germanium

    Published 2016
    Subjects: “…Semiconductor, Germanium, Ab-initio, DFT…”
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  7. Quantum Capacitance Investigation of Different TaS2 Polymorphs for Energy Storage Applications – First Principles Study by elAttar, Mahmoud

    Published 2022
    Subjects: “…DFT…”
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  8. In vitro cytotoxicity, genotoxicity and apoptoxicity of 8-hydroxy-3,6-disulphonaphthyl azohydroxynaphthalenes using Human Lymphocytes: Experimental and theoretical profiling

    Published 2023
    Subjects: “…DFT calculation…”
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  9. Computational insights of hydrogen vacancies mediating interaction of lithium and sodium adatoms with an electrode graphane monolayer

    Published 2023
    Subjects: “…DFT…”
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  10. Physical and biological insights of nanostructured Ti-8Mn alloy for coronary drug eluting stent material by Soliman, Alaa Mohyeldin

    Published 2019
    Subjects: “…DFT…”
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  11. A Novel Design-for-Test flow using LibreLane by Gaber, Mohamed E

    Published 2026
    Subjects: “…DFT…”
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  12. Role of Defect Type in Optimizing Photoelectrochemical Hydrogen Production Catalysts by Mahrous, Mohamed

    Published 2023
    Subjects: “…DFT…”
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  13. Synthesis and characterisation of silver(I) halo-pyridyl compounds: a study of the prominent NCIs that govern crystal packing by Theunissen, Tristan

    Published 2026
    Subjects: “…DFT…”
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  14. Modelling the interactions of engineered nanoparticles with natural organic matter using in silico techniques

    Published 2020
    Subjects: “…DFT…”
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