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42 ta ish

Ish: Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing

  1. Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

    Martin Walker, Andrew J. A. Harvey, Ananya Sen +1

    Maqola201317 iqtibos
    ABI

  2. Structural and Electronic Properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>T</mml:mi></mml:math>Graphene: A Two-Dimensional Carbon Allotrope with Tetrarings

    Yu Liu, Gang Wang, Qingsong Huang +2

    Maqola20129 iqtibos
    ABI

  3. A first-principles study of SOF2 and SO2F2 adsorption onto PdSe2-based monolayers: Favorable sensitivity and selectivity by doping single Cu or Rh atom

    Hao Cui, Jian Hu, Xiaoping Jiang +1

    Maqola20257 iqtibos
    ABI

  4. Noble metal (Pd, Pt)-functionalized WSe2 monolayer for adsorbing and sensing thermal runaway gases in LIBs: A first-principles investigation

    Hao Cui, Hailong Wu, Dan He +1

    Maqola20256 iqtibos
    ABI

  5. Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

    Edward G. Hohenstein, Samuel T. Chill, C. David Sherrill

    Maqola20085 iqtibos
    ABI

  6. Graphene allotropes

    Andrey N. Enyashin, Alexander L. Ivanovskii

    Maqola20114 iqtibos
    ABI

  7. Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis

    Mohammad Tanvir Ahmed, Abdullah Al Roman, Debashis Roy +2

    Maqola20244 iqtibos
    ABI

  8. Theoretical study on the Al-doped biphenylene nanosheets as NO sensors

    Mohammad Reza Hosseini, Razieh Esfandiarpour, Sajad Taghipour +1

    Maqola20203 iqtibos
    ABI

  9. Detection of nitrobenzene using transition metal doped C24: A DFT study

    Debolina Paul, Antara Vaidyanathan, Utpal Sarkar +1

    Maqola20213 iqtibos
    ABI

  10. Superconducting Single-Layer T-Graphene and Novel Synthesis Routes*

    Qinyan Gu, Dingyu Xing, Jian Sun

    Maqola20193 iqtibos
    ABI

  11. Ni-decorated WS <sub>2</sub> -WSe <sub>2</sub> heterostructure as a novel sensing candidate upon C <sub>2</sub> H <sub>2</sub> and C <sub>2</sub> H <sub>4</sub> in oil-filled transformers: a first-principles investigation

    Hai‐Long Wu, Shan Zhong, Yuejing Bin +2

    Maqola20253 iqtibos
    ABI

  12. DFT and AIMD Evaluation of Boron‐Doped Biphenylene as an Anode Material in Lithium‐ and Sodium‐Ion Batteries

    Mahdi Fardi, Mohammadreza Hosseini, Mokhtar Nasrollahpour +1

    Maqola20242 iqtibos
    ABI

  13. A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon

    R. Deji, R. Jyoti, Akarsh Verma +2

    Maqola20222 iqtibos
    ABI

  14. NO adsorption studies on silicene nanosheet: DFT investigation

    R. Chandiramouli, Anurag Srivastava, V. Nagarajan

    Maqola20152 iqtibos
    ABI

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