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18 ta ish

Ish: Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

  1. Electronic, mechanical and piezoelectric properties of glass-like complex Na<sub>2</sub>Si<sub>1−<i>x</i></sub>Ge<sub><i>x</i></sub>O<sub>3</sub> (<i>x</i> = 0.0, 0.25, 0.50, 0.75, 1.0)

    R. Zosiamliana, B. Chettri, Guilherme S. L. Fabris +4

    MaqolaOchiq kirishFerroelectric and Piezoelectric MaterialsRSC Advances20224 iqtibos
    ABI

  2. Enhancing the H2S and SO2 sensing capabilities of WS2 nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study

    Fadhil Faez, Farag M. A. Altalbawy, Prakash Kanjariya +6

    MaqolaGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry20251 iqtibos
    ABI

  3. A comparative DFT study of the delivery performance of Au cluster decorated MoSe2 and WSe2 nanosheets for hydroxyurea and nitrosourea anticancer drugs

    Farag M.A. Altalbawy, Munthar Kadhim Abosaoda, Suranjana V. Mayani‎ +7

    Maqola2D Materials and ApplicationsMaterials Chemistry and Physics20251 iqtibos
    ABI

  4. A first-principles study of the avalanche pressure of alpha zirconium

    Qing Peng, Wei Ji, Jie Lian +4

    MaqolaHigh-pressure geophysics and materialsRSC Advances20160 iqtibos
    ABI

  5. First-principles investigation of the equation of state and elastic properties of perovskite-type SrW(O,N)3 under hydrostatic pressures up to 139 GPa

    Ehsan Zahedi, Mirabbos Hojamberdiev

    MaqolaHigh-pressure geophysics and materialsThe European Physical Journal B20170 iqtibos
    ABI

  6. A first–principles study on polar hexagonal Cs 2 Te M 3 O 12 ( M = W, Mo): New visible–light responsive photocatalyst

    Ehsan Zahedi, Mirabbos Hojamberdiev

    MaqolaAdvanced Photocatalysis TechniquesJournal of Solid State Chemistry20170 iqtibos
    ABI

  7. Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al<sub>2</sub>Te<sub>5</sub> monolayers

    Iraj Maleki, S. Mehdi Vaez Allaei, S. Shahab Naghavi

    MaqolaAdvanced Thermoelectric Materials and DevicesPhysical Chemistry Chemical Physics20240 iqtibos
    ABI

  8. Pd and Pt transition metal decorated WS2 nanosheets as efficient gas sensors for SOx molecules: A comparative DFT study

    Farag M. A. Altalbawy, Fadhil Faez Sead, Suranjana V. Mayani‎ +7

    Maqola2D Materials and ApplicationsMaterials Chemistry and Physics20250 iqtibos
    ABI

  9. Enhanced sensing performance of Aun cluster modified BSe nanosheets (Aun-BSe) for trapping non-cyclic and cyclic N containing molecules: A comparative DFT study

    Nisar Ahmad Koka, Farag M. A. Altalbawy, Mandeep Kaur +8

    Maqola2D Materials and ApplicationsInorganic Chemistry Communications20250 iqtibos
    ABI

  10. Tailoring the Adsorption and Sensing Properties of S Containing Molecules on the Novel Ag Cluster Decorated BSe Nanosheets: A Comparative DFT Study

    M.A. Farag, Altalbawy, Pawan Sharma +10

    Maqola2D Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20250 iqtibos
    ABI

  11. Tailoring the adsorption properties of iridium and osmium cluster functionalized WSe2 nanosheets towards NO2, SO2 and SO2F2 molecules: A DFT study

    Fadhil Faez, Shoira Formanova, Pinank Patel +7

    Maqola2D Materials and ApplicationsComputational and Theoretical Chemistry20250 iqtibos
    ABI

  12. Theoretical study of the Ptn (n = 1–4) nanoparticle functionalized BC3 nanosheets and their effects on the adsorption and sensing of SOx, CO2 and NO2 molecules

    Qamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed +8

    MaqolaBoron and Carbon Nanomaterials ResearchJournal of Nanoparticle Research20250 iqtibos
    ABI

  13. Adsorption of N containing gas molecules on the noble metal (Ir, Os and Pt) modified silicene nanosheets: a theoretical study using DFT and electron density simulations

    Qamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed +8

    MaqolaGraphene research and applicationsApplied Physics A20260 iqtibos
    ABI

  14. DFT-D3 investigation of the adsorption of methane and haloalkanes (CH2Cl2, CHCl3) on the Osmium and Ruthenium cluster doped BSe nanosheets: Implications for promising sensors

    Qamar Abuhassan, Ghada Al-Assi, Ahmed Aldulaimi +8

    Maqola2D Materials and ApplicationsApplied Physics A20260 iqtibos
    ABI

  15. Ir4–BSe and Rh4–BSe heterojunction systems as highly efficient sensor platforms for detection of NO2, SO2 and SOCl2 gas molecules: A first principles study

    Ali Khelef, Tatyana A. Orlova, Pinank Patel +7

    Maqola20260 iqtibos
    ABI

  16. Exploring the enhanced adsorption and gas detection performance of Nin nanocluster modified boron carbide nanosheets: a comparative DFT approach

    Qamar Abuhassan, Usamah Sayed, Ahmed Aldulaimi +8

    Maqola20260 iqtibos
    ABI

  17. Impact of the small Dirac component on the valence electron density of actinides at their nuclei in solids

    А. В. Николаев, У. Н. Курельчук, E. V. Tkalya

    Maqola20260 iqtibos
    ABI

  18. NiO and CuO modification on the surface of WS2 nanosheets for enhanced adsorption and sensing of the toxic gas molecules: A first principles study

    Qamar Abuhassan, Kamel A. Saleh, Elaf H. Adab +8

    Maqola20260 iqtibos
    ABI