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Ушбу иш иқтибос қилган ишлар

39 та иш

Иш: 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

    Мақола201317 иқтибос
    ABI

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

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Мақола201810 иқтибос
    ABI

  3. 6-31G* basis set for atoms K through Zn

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

    Мақола19989 иқтибос
    ABI

  4. 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

    Мақола20129 иқтибос
    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

    Мақола20085 иқтибос
    ABI

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

    Roya Majidi

    Мақола20154 иқтибос
    ABI

  7. Graphene allotropes

    Andrey N. Enyashin, Alexander L. Ivanovskii

    Мақола20114 иқтибос
    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

    Мақола20244 иқтибос
    ABI

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

    Roya Majidi

    Мақола20174 иқтибос
    ABI

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

    Qinyan Gu, Dingyu Xing, Jian Sun

    Мақола20193 иқтибос
    ABI

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

    Gábor I. Csonka

    Мақола20022 иқтибос
    ABI

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

    Mohammadreza Hosseini, Maryam Soleimani, Fazel Shojaei +1

    Мақола20242 иқтибос
    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

    Мақола20162 иқтибос
    ABI

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

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

    Мақола20172 иқтибос
    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

    МақолаGraphene research and applicationsSurface Science20251 иқтибос
    ABI

  16. Сарлавҳасиз

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    ABI

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    Бошқа1 иқтибос
    ABI