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5 ta ish

Ish: Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning

  1. A theoretical study on adsorption and sensing of SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H air pollutant gases by B3S monolayer

    Mohamed J. Saadh, Nizomiddin Juraev, Mohammed Ahmed Mustafa +6

    Maqola2D Materials and ApplicationsStructural Chemistry20241 iqtibos
    ABI

  2. Branched [4]Phenylene molecular unit for adsorption, removal, and selective sensing of toxic and volatile gases: Insights from DFT and TD-DFT analyses

    Bhishma Karki, Ali B.M. Ali, Egambergan Khudoynazarov +8

    MaqolaCovalent Organic Framework ApplicationsMaterials Chemistry and Physics20250 iqtibos
    ABI

  3. Discriminative adsorption and sensing of air pollutants for public health by graphdiyne: irreversible adsorption and selectivity toward NO2 revealed by DFT

    Bhishma Karki, Ali B.M. Ali, G. PadmaPriya +8

    MaqolaGas Sensing Nanomaterials and SensorsMaterials Chemistry and Physics20260 iqtibos
    ABI

  4. Selective gas sensing and electronic response of Al-decorated phographene (Al-d-PHOG) nanosheets: Insights from DFT and electron density analyses

    Bhishma Karki, Ahmed Aldulaimi, Omayma Salim Waleed +8

    MaqolaGas Sensing Nanomaterials and SensorsMaterials Chemistry and Physics20260 iqtibos
    ABI

  5. Selective detection of atmospheric pollutant gases on a B2C3N nanosheet: A comprehensive DFT, electronic structure, and topological analysis of adsorption mechanisms

    Nagendra P. Yadav, Ghada Al-Assi, Ahmed Aldulaimi +8

    MaqolaBoron and Carbon Nanomaterials ResearchJournal of Physics and Chemistry of Solids20260 iqtibos
    ABI