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37 та иш

Иш: Adsorption behaviors of organic nitrobenzene (C6H5NO2) and pyridine (C5H5N) molecules on the Sc, Ti and V modified MoSTe nanosheets: A comparative first principles study

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Мақола1996153 иқтибос
    ABI

  2. Special points for Brillouin-zone integrations

    Hendrik J. Monkhorst, J.D. Pack

    Мақола197660 иқтибос
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Мақола196544 иқтибос
    ABI

  4. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

    Stefan Grimme

    Мақола200642 иқтибос
    ABI

  5. Сарлавҳасиз

    Бошқа39 иқтибос
    ABI

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

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

    Мақола200217 иқтибос
    ABI

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

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Мақола201810 иқтибос
    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

    Мақола20179 иқтибос
    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

    Мақола20187 иқтибос
    ABI

  10. Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations

    Amirali Abbasi, Amira Abdelrasoul, Jaber Jahanbin Sardroodi

    Мақола20194 иқтибос
    ABI

  11. 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

    Мақола20214 иқтибос
    ABI

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

    Kaixing Li, Tianyan Jiang, Hongli Tian +3

    Мақола20224 иқтибос
    ABI

  13. A first-principles insight into Pd-doped MoSe2 monolayer: A toxic gas scavenger

    Shouxiao Ma, SU Liancun, Jin Li +2

    Мақола20193 иқтибос
    ABI

  14. 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

    Бошқа20203 иқтибос
    ABI

  15. Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study

    Meryem Derdare, Abdel‐Ghani Boudjahem

    Мақола20213 иқтибос
    ABI

  16. Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si <sub>12</sub> C <sub>12</sub> nanocage towards the penicillamine drug molecule: a DFT study

    Meryem Derdare, Nedjoua Cheguib, Abdel‐Ghani Boudjahem +1

    Мақола20243 иқтибос
    ABI

  17. Gas sensor based on MoS2 monolayer

    Aliasghar Shokri, Nadia Salami

    Мақола20163 иқтибос
    ABI

  18. A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug delivery

    Mouhssin Boulbazine, Imane Djellala, Abdel‐Ghani Boudjahem

    Мақола20253 иқтибос
    ABI

  19. Adsorption behavior of Rh-doped MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study

    Xianxian Gui, Qu Zhou, Shudi Peng +2

    Мақола20202 иқтибос
    ABI

  20. Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Мақола20162 иқтибос
    ABI

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

    Amirali Abbasi

    Мақола20252 иқтибос
    ABI

  22. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  23. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  24. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  25. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI