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39 ta ish

Ish: Unveiling the mechanism of enhanced SO₃ sensing on P-doped T-graphene: The critical roles of donor-acceptor interactions and dopant hybridization

  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. Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: A computational investigation

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Maqola201811 iqtibos
    ABI

  3. 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

  4. 6-31G* basis set for atoms K through Zn

    Vitaly A. Rassolov, John A. Pople, Mark A. Ratner +1

    Maqola19989 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. Electronic properties of T graphene-like C–BN sheets: A density functional theory study

    Roya Majidi

    Maqola20155 iqtibos
    ABI

  7. Density functional theory study on structural and mechanical properties of graphene, T-graphene, and R-graphyne

    Roya Majidi

    Maqola20175 iqtibos
    ABI

  8. Graphene allotropes

    Andrey N. Enyashin, Alexander L. Ivanovskii

    Maqola20114 iqtibos
    ABI

  9. 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

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

    Qinyan Gu, Dingyu Xing, Jian Sun

    Maqola20193 iqtibos
    ABI

  11. Proper basis set for quantum mechanical studies of potential energy surfaces of carbohydrates

    Gábor I. Csonka

    Maqola20022 iqtibos
    ABI

  12. Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis

    Mohammadreza Hosseini, Maryam Soleimani, Fazel Shojaei +1

    Maqola20242 iqtibos
    ABI

  13. Application of carbon nanostructures toward SO<sub>2</sub> and SO<sub>3</sub> adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

    Ali Shokuhi Rad, Mehri Esfahanian, Sina Maleki +1

    Maqola20162 iqtibos
    ABI

  14. Twin graphene: A novel two-dimensional semiconducting carbon allotrope

    Jin-Wu Jiang, Jiantao Leng, Jianxin Li +4

    Maqola20172 iqtibos
    ABI

  15. Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing

    Nagindar K. Singh, Abdulrahman T. Ahmed, Ф. К. Алимова +8

    MaqolaGraphene research and applicationsSurface Science20251 iqtibos
    ABI

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