Search Results - "Density Functional Theory"

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

    Published 2019
    Subjects: “…Density Functional Theory…”
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    Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene

    Published 2014
    Subjects: “…Density functional theory (DFT)…”
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    A Computational Study of CoCrFeNiTi High Entropy Alloys: Phase Diagrams, Thermodynamics, and Mechanical Properties from CALPHAD and First Principles by Anis, Geraldine

    Published 2021
    Subjects: “…Density functional theory…”
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    Novel Photonic Structures and Materials by Fawzy, Samar

    Published 2022
    Subjects: “…Density Functional Theory…”
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    Comparison of the Calf Thymus DNA Binding Interactions of 5-hydroxymethylfurfural and its Synthesized Derivative, 5, 5’[oxy-bis(methylene)]bis-2-furfural: Experimental, DFT and Doc...

    Published 2023
    Subjects: “…density functional theory…”
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    PHOTOPHYSICAL PROPERTIES OF SOME HETERO-AROMATIC AND CARBONYL COMPOUNDS

    Published 2014-12
    Subjects: “…Density functional theory…”
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    First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects

    Published 2023
    Subjects: “…Density functional theory…”
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    Polar ordering of guest molecules in host-guest inclusion complexes by Bezuidenhout, Charl Xavier

    Published 2011
    Subjects: “…Density functional theory…”
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    A kinetic and thermodynamic study of procyanidin oligomer conformation by 1H NMR and DFT by O'Kennedy, Sean James

    Published 2015
    Subjects: “…Density functional theory…”
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    Computational insights into charged dopant-vacancy defect complexes in graphane for nanotechnology applications

    Published 2025
    Subjects: “…Density functional theory…”
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    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: “…Density functional theory…”
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    The Role of Transition Metal Dopants in Controlling the Electronic Defects in Hematite (Α-Fe2O3) Under Different Thermodynamic Conditions by El Gibally, Hoda Essam Salah El Din

    Published 2022
    Subjects: “…Density functional theory simulations - Point defects - fixed doping - Kröger Vink Diagrams -thermodynamic sample preparation conditions -hematite photoanodes - single and co-doping effects - metric for effect donor dopants…”
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    A Computational Study of the Chemomechanics of Paracetamol Polymorphs: Towards Improving Drug Tabletability by Samra, Karim Nader

    Published 2026
    Subjects: “…Density Functional Theory…”
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    Atomistic Assessment of Drug-Phospholipid Interactions Consequent to Cancer Treatment: A Study of Anthracycline Cardiotoxicity by Elsayed Ahmed, Yara

    Published 2023
    Subjects: “…Density Functional Theory Calculations…”
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