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34 ta ish

Ish: Ir4–BSe and Rh4–BSe heterojunction systems as highly efficient sensor platforms for detection of NO2, SO2 and SOCl2 gas molecules: A first principles study

  1. A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

    Stefan Grimme, Jens Antony, Stephan Ehrlich +1

    Maqola201076 iqtibos
    ABI

  2. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    MaqolaOchiq kirish196559 iqtibos
    ABI

  3. Sarlavhasiz

    Boshqa52 iqtibos
    ABI

  4. <i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

    Koichi Momma, Fujio Izumi

    Maqola201122 iqtibos
    ABI

  5. The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

    José M. Soler, Emilio Artacho, Julian D. Gale +4

    MaqolaOchiq kirish200220 iqtibos
    ABI

  6. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    MaqolaOchiq kirish199718 iqtibos
    ABI

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

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Maqola201811 iqtibos
    ABI

  8. Adsorption of SF6 decomposition gases on Ag2O(1,2)-WSe2 monolayers: A DFT study

    Kaixing Li, Tianyan Jiang, Hongli Tian +3

    Maqola20226 iqtibos
    ABI

  9. Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

    Mohsen Doust Mohammadi, Nikolaos Patsalidis, Somnath Bhowmick +2

    Maqola20236 iqtibos
    ABI

  10. Rh-doped MoSe<sub>2</sub> as a toxic gas scavenger: a first-principles study

    Hao Cui, Guozhi Zhang, Xiaoxing Zhang +1

    MaqolaOchiq kirish20185 iqtibos
    ABI

  11. Au (n = 1–4) cluster doped MoSe2 nanosheet as a promising gas-sensing material for C2H4 gas in oil-immersed transformer

    Yingang Gui, Jinzhi Shi, Lingna Xu +2

    Maqola20205 iqtibos
    ABI

  12. Corrigendum to “SO2 gas adsorption on the transition metal (Pd, Ag, Au and Pt)-doped monolayer MoSe2: A first-principles study” [Chem. Phys. Lett. 733 (2019) 1–6]

    Jian Ren, Yanyan Xue, Lin Wang

    Boshqa20205 iqtibos
    ABI

  13. Theoretical study of the interaction of trimethylamine with aluminium nitride nanotube and gallium-doped aluminium nitride nanotube

    Mohsen Doust Mohammadi, Hitler Louis, Hadi Afaridoon +1

    Maqola20235 iqtibos
    ABI

  14. Adsorption and sensing properties of TiO2-modified MoSe2 monolayer for SF6 decomposition components based on the first-principles

    Yunjian Wu, Jiawei Yuan, Xing Li +2

    Maqola20243 iqtibos
    ABI

  15. The adsorption of C containing organic molecules on the novel Pd5 and Pt5 cluster decorated WSe2 nanosheets: A DFT study

    Amirali Abbasi

    MaqolaOchiq kirish20253 iqtibos
    ABI

  16. The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study

    Mohsen Doust Mohammadi, Majid Hamzehloo

    Maqola20183 iqtibos
    ABI

  17. DFT study of the electronic properties and gas sensing characteristics of the novel Ag2O modified BP/BSe van der Waals heterostructures

    Amirali Abbasi

    Maqola20253 iqtibos
    ABI

  18. Sarlavhasiz

    Boshqa3 iqtibos
    ABI

  19. Adsorption and gas-sensing properties of Aun (n = 1–3) cluster doped MoTe2 for NH3, NO2, and SO2 gas molecules

    Zhicheng Liu, Yingang Gui, Lingna Xu +1

    Maqola20223 iqtibos
    ABI

  20. Gas-Phase Interaction of CO, CO<sub>2</sub>, H<sub>2</sub>S, NH<sub>3</sub>, NO, NO<sub>2</sub>, and SO<sub>2</sub> with Zn<sub>12</sub>O<sub>12</sub> and Zn<sub>24</sub> Atomic Clusters

    Mohsen Doust Mohammadi, Hitler Louis, Udochukwu G. Chukwu +3

    Maqola20233 iqtibos
    ABI

  21. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  22. Sarlavhasiz

    BoshqaOchiq kirish2 iqtibos
    ABI

  23. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  24. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI