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13 ta ish

Ish: <i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

  1. Strain-dependent structural, electronic, mechanical, optical and thermoelectric properties of Sr<sub>3</sub>NBr<sub>3</sub> perovskites for solar cell applications

    Amina, Naseem Akhter, Salhah Hamed Alrefaee +9

    MaqolaPerovskite Materials and ApplicationsPhysical Chemistry Chemical Physics20254 iqtibos
    ABI

  2. Structural, Electronic and Optical Properties of Altermagnet Bulk <scp>MnBr<sub>2</sub></scp>

    Ghaferah H. Al‐Hazmi, Abid Zaman, Naseem Akhter +7

    MaqolaHeusler alloys: electronic and magnetic propertiesInternational Journal of Quantum Chemistry20252 iqtibos
    ABI

  3. First-principles study of monolayer CuBi(PSe3)2 for toxic gases sensing applications

    Younas Ahmed, Ali B.M. Ali, Mudasser Husain +5

    Maqola2D Materials and ApplicationsJournal of environmental chemical engineering20261 iqtibos
    ABI

  4. A thin and high-strength composite polymer solid-state electrolyte with a highly efficient and uniform ion-transport network

    Peiran Shi, Jiabin Ma, Yanfei Huang +6

    MaqolaAdvanced Battery Materials and TechnologiesJournal of Materials Chemistry A20210 iqtibos
    ABI

  5. Suntulip: New Tool to Simulate Solar Cells

    Jasurbek Gulomov, Oussama Accouche, Bilel Neji +1

    Maqolasolar cell performance optimizationIEEE Access20230 iqtibos
    ABI

  6. GrapheNet: a deep learning framework for predicting the physical and electronic properties of nanographenes using images

    Tommaso Forni, Matteo Baldoni, Fabio Le Piane +1

    MaqolaMachine Learning in Materials ScienceScientific Reports20240 iqtibos
    ABI

  7. 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

  8. 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

  9. Strain-tunable spin-valley polarization and high thermoelectric performance in a two-dimensional Ca(CoN)2 altermagnet

    M. Bouzidi, Salhah Hamed Alrefaee, Tatyana Orlova +6

    MaqolaHeusler alloys: electronic and magnetic propertiesCase Studies in Thermal Engineering20260 iqtibos
    ABI

  10. Multi-piezo effects and enhanced thermoelectric properties in an altermagnetic Cr2SeTeO monolayer

    Vineet Tirth, Salhah Hamed Alrefaee, Hifsa Shahid +6

    Maqola2D Materials and ApplicationsJournal of Physics and Chemistry of Solids20260 iqtibos
    ABI

  11. Intercalation-induced ferromagnetism and anomalous hall conductivity in Li-intercalated CrS2 bilayers

    Besma Graba, Salhah Hamed Alrefaee, Aeshah Alrubayyi +5

    Maqola2D Materials and ApplicationsFlatChem20260 iqtibos
    ABI

  12. Structural, electronic, mechanical and thermoelectric properties of 2D Ca(CoO)2 altermagnet monolayer

    Vineet Tirth, Kakul Husain, Salhah Hamed Alrefaee +5

    MaqolaHeusler alloys: electronic and magnetic propertiesPhysica E Low-dimensional Systems and Nanostructures20260 iqtibos
    ABI

  13. Altermagnetism, giant ferroelectric polarization, and pronounced optical response in TiMnO3 perovskite

    Vineet Tirth, Kakul Husain, Salhah Hamed Alrefaee +5

    MaqolaMultiferroics and related materialsJournal of Physics and Chemistry of Solids20260 iqtibos
    ABI