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7 ta ish

Ish: Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

  1. A computer-based study on the potential flutamide drug biosensor based on transition metal modified BN nanocage

    Osamah Abdulbari Khadhair, Ammar Yasir Ahmed, G. Padma Priya +8

    MaqolaAdvanced biosensing and bioanalysis techniquesMicrochemical Journal20252 iqtibos
    ABI

  2. Pt decorated BN nanocage as an effective sensor material for the detection of 5-Fluorouracil anticancer drug

    Chou-Yi Hsu, A. A. Abdulaziz, G.Padma Priya +8

    MaqolaBoron and Carbon Nanomaterials ResearchMaterials Chemistry and Physics20262 iqtibos
    ABI

  3. The potential application of zinc oxide nanotubes as sensors for NH3 detection: A DFT study

    Mohamed J. Saadh, Abdulrahman Qais Khaleel, Anjan Kumar +7

    MaqolaGas Sensing Nanomaterials and SensorsChemical Physics20250 iqtibos
    ABI

  4. Anti-cancer chlorambucil drug delivery by Pt, au, and Ir-decorated ZnO nanotubes

    Yousef Ahmed, Abdulrahman T. Ahmed, Mohammed Ahmed Mustafa +8

    MaqolaNanomaterials for catalytic reactionsSolid State Communications20250 iqtibos
    ABI

  5. A computational investigation of monolayer HB: Effective NH3 gas sensor with highly sensor response

    Ali B.M. Ali, Ehab Yassen Theab, Muyassar Norberdiyeva +8

    MaqolaGas Sensing Nanomaterials and SensorsComputational Biology and Chemistry20250 iqtibos
    ABI

  6. Density functional theory investigation of hydroxyzine adsorption on silver clusters: implications for SERS-based sensing and interfacial stability

    Jamelah S. Al-Otaib, Y. Sheena Mary, Mirjalol Ismoilov +2

    MaqolaNanocluster Synthesis and ApplicationsJournal of Molecular Liquids20260 iqtibos
    ABI

  7. Evaluation of graphene like SiC2 as an electrode material for Ca-ion batteries: A DFT study

    Ali B.M. Ali, Narinderjit Singh Sawaran Singh, Subbulakshmi Ganesan +8

    MaqolaAdvancements in Battery MaterialsSilicon20260 iqtibos
    ABI