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17 works

Work: The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

  1. 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

    ArticleGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry20251 citations
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  2. 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

    Article2D Materials and ApplicationsMaterials Chemistry and Physics20251 citations
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  3. Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings

    Sergey Pyrlin, Nicholas D. M. Hine, Arjan W. Kleij +1

    ArticleMolecular Junctions and NanostructuresSoft Matter20180 citations
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  4. Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

    L. Celestine, R. Zosiamliana, Lalrin Kima +6

    ArticlePerovskite Materials and ApplicationsJournal of Physics Condensed Matter20240 citations
    ABI

  5. Adsorption properties of N containing N2O, NH3, NO and NO2 gas molecules on the novel TiO2 doped MoSe2 heterostructure system: A systematic DFT study

    Shaker Al‐Hasnaawei, Farag M. A. Altalbawy, Prakash Kanjariya +6

    Article2D Materials and ApplicationsComputational Materials Science20250 citations
    ABI

  6. Adsorption behaviors of organic nitrobenzene (C6H5NO2) and pyridine (C5H5N) molecules on the Sc, Ti and V modified MoSTe nanosheets: A comparative first principles study

    Ahamad Alewedee, Shoira Formanova, Pinank Patel +7

    Article2D Materials and ApplicationsMaterials Chemistry and Physics20250 citations
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  7. 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

    Article2D Materials and ApplicationsMaterials Chemistry and Physics20250 citations
    ABI

  8. 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

    Article2D Materials and ApplicationsInorganic Chemistry Communications20250 citations
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  9. 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

    Article2D Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20250 citations
    ABI

  10. 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

    Article2D Materials and ApplicationsComputational and Theoretical Chemistry20250 citations
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  11. Elucidating the Adsorption of Cytosine (C4H5N3O) Nucleobase on the Surface of MoSe2 Nanosheets Decorated with Os Atoms: Applications to DNA Biosensors

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

    ArticleAdvanced biosensing and bioanalysis techniquesJournal of Inorganic and Organometallic Polymers and Materials20250 citations
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  12. Theoretical investigation of the adsorption behaviors of mercaptopurine drug on the Pd and Pt functionalized MoSe2 nanosheets: Applications to drug delivery systems

    Munthar Kadhim Abosaoda, Farag M. A. Altalbawy, Nikunj Rachchh +7

    Article2D Materials and ApplicationsComputational and Theoretical Chemistry20250 citations
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  13. 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

    ArticleBoron and Carbon Nanomaterials ResearchJournal of Nanoparticle Research20250 citations
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  14. A Comparative DFT Study of the Adsorption of SF6 Decomposition Gas Species (SO2, SO2F2, and SOF4) on Si- and Al-Modified MoSTe Nanosheets: Application to Gas Sensors

    Qamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed +8

    Article2D Materials and ApplicationsJournal of Electronic Materials20260 citations
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  15. A Defect-Engineered High-Entropy Alloy (Al–Cu–Fe–Ni–Ti) Unlocks Enhanced Hydrogen Evolution Performance

    Yogesh Kumar Yadav, Moumita Kotal, Caique Campos de Oliveira +6

    ArticleHigh Entropy Alloys StudiesACS Applied Energy Materials20260 citations
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  16. 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

    ArticleGraphene research and applicationsApplied Physics A20260 citations
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  17. 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

    Article2D Materials and ApplicationsApplied Physics A20260 citations
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