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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

    Maqola201210 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

    Maqola20258 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

    Maqola20258 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. Theoretical study on the Al-doped biphenylene nanosheets as NO sensors

    Mohammad Reza Hosseini, Razieh Esfandiarpour, Sajad Taghipour +1

    Maqola20205 iqtibos
    ABI

  7. Graphene allotropes

    Andrey N. Enyashin, Alexander L. Ivanovskii

    Maqola20114 iqtibos
    ABI

  8. 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

  9. 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

    Maqola20243 iqtibos
    ABI

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

    Debolina Paul, Antara Vaidyanathan, Utpal Sarkar +1

    Maqola20213 iqtibos
    ABI

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

    Qinyan Gu, Dingyu Xing, Jian Sun

    Maqola20193 iqtibos
    ABI

  12. 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

  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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