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40 ta ish

Ish: Tailoring the adsorption properties of iridium and osmium cluster functionalized WSe2 nanosheets towards NO2, SO2 and SO2F2 molecules: A DFT study

  1. Special points for Brillouin-zone integrations

    Hendrik J. Monkhorst, J.D. Pack

    Maqola197660 iqtibos
    ABI

  2. 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

    Maqola201057 iqtibos
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Maqola196544 iqtibos
    ABI

  4. Sarlavhasiz

    Boshqa39 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

    Maqola200217 iqtibos
    ABI

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

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola199714 iqtibos
    ABI

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

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Maqola201810 iqtibos
    ABI

  8. Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Maqola20179 iqtibos
    ABI

  9. Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method

    Hao Cui, Xiaoxing Zhang, Guozhi Zhang +1

    Maqola20187 iqtibos
    ABI

  10. 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

  11. 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

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

    Hao Cui, Guozhi Zhang, Xiaoxing Zhang +1

    Maqola20184 iqtibos
    ABI

  13. Single Ni atom doped WS2 monolayer as sensing substrate for dissolved gases in transformer oil: A first-principles study

    Dachang Chen, Yi Li, Song Xiao +3

    Maqola20214 iqtibos
    ABI

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

    Kaixing Li, Tianyan Jiang, Hongli Tian +3

    Maqola20224 iqtibos
    ABI

  15. Recent Advances in Two-Dimensional Materials beyond Graphene

    Ganesh R. Bhimanapati, Zhong Lin, Vincent Meunier +24

    Maqola20153 iqtibos
    ABI

  16. Adsorption of phenol, hydrazine and thiophene on stanene monolayers: A computational investigation

    Amirali Abbasi

    Maqola20183 iqtibos
    ABI

  17. Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study

    Hao Cui, Pengfei Jia, Xiaoyan Peng

    Maqola20203 iqtibos
    ABI

  18. 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

  19. A novel strategy for SO x removal by N-doped TiO 2 /WSe 2 nanocomposite as a highly efficient molecule sensor investigated by van der Waals corrected DFT

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Maqola20173 iqtibos
    ABI

  20. Highly sensitive MoTe <sub>2</sub> chemical sensor with fast recovery rate through gate biasing

    Zhihong Feng, Yuan Xie, Jiancui Chen +10

    Maqola20172 iqtibos
    ABI

  21. The adsorption of CO and NO on the MoS2 monolayer doped with Au, Pt, Pd, or Ni: A first-principles study

    Dongwei Ma, Weiwei Ju, Tingxian Li +5

    Maqola20162 iqtibos
    ABI

  22. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  23. The adsorption performance of harmful gas on Cu doped WS2: A first-principle study

    Xiaoxing Zhang, Jincong Wang, Dachang Chen +1

    Maqola20212 iqtibos
    ABI

  24. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI