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49 ta ish

Ish: Electronic and adsorption properties of halogen molecule X2 (X=F, Cl) adsorbed arsenene: First-principles study

  1. Journal of Physics: Conference Series

    Cristiana Bartolomei, Cecilia Mazzoli, Caterina Morganti

    Boshqa2013434 iqtibos
    ABI

  2. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996153 iqtibos
    ABI

  3. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Maqola199664 iqtibos
    ABI

  4. 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

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

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Maqola201810 iqtibos
    ABI

  6. Semiconductor physical electronics

    Slobodan Mijalković

    Maqola19979 iqtibos
    ABI

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

    Amirali Abbasi

    Maqola20183 iqtibos
    ABI

  8. Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems

    C. Kamal, Motohiko Ezawa

    Maqola20152 iqtibos
    ABI

  9. Strain-induced metal-semiconductor transition in monolayers and bilayers of gray arsenic: A computational study

    Zhen Zhu, Jie Guan, David Tománek

    Maqola20152 iqtibos
    ABI

  10. <scp>LOBSTER</scp> : Local orbital projections, atomic charges, and chemical‐bonding analysis from <scp>projector‐augmented‐wave‐based</scp> density‐functional theory

    Ryky Nelson, Christina Ertural, Janine George +3

    Maqola20202 iqtibos
    ABI

  11. Nudged elastic band method for finding minimum energy paths of transitions

    Hannes Jónsson, G.A. Mills, Karsten W. Jacobsen

    Maqola19982 iqtibos
    ABI

  12. The adsorption of sulfur trioxide and ozone molecules on stanene nanosheets investigated by DFT: Applications to gas sensor devices

    Amirali Abbasi, Jaber Jahanbin Sardroodi

    Maqola20182 iqtibos
    ABI

  13. Influence of defects and dopants on the sensitivity of arsenene towards HCN

    Qingxiao Zhou, Weiwei Ju, Yaxin Liu +2

    Maqola20192 iqtibos
    ABI

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

    Xianxian Gui, Qu Zhou, Shudi Peng +2

    Maqola20202 iqtibos
    ABI

  15. Classical and Quantum Dynamics in Condensed Phase Simulations

    Boshqa19982 iqtibos
    ABI

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