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Works cited by this work

46 works

Work: Investigation of CO2, NO2, SO2, and H2O Gas Adsorption on Al2O3, TiO2, and SiO2 Surfaces

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

    Georg Kresse, J. Furthmüller

    Article199664 citations
    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

    Article201057 citations
    ABI

  3. Projector augmented-wave method

    Peter E. Blöchl

    Article199442 citations
    ABI

  4. From ultrasoft pseudopotentials to the projector augmented-wave method

    Georg Kresse, Daniel P. Joubert

    Article199939 citations
    ABI

  5. <i>Ab initio</i>molecular dynamics for liquid metals

    Georg Kresse, J. Häfner

    Article199317 citations
    ABI

  6. Physisorption Behaviors of Organochlorine Pesticides on the InP<sub>3</sub> Monolayer from Theoretical Insight

    Xin Qin, Hao Cui, Qiulan Zhou

    Article20235 citations
    ABI

  7. Theoretical Study of Gas Sensing toward Acetone by a Single-Atom Transition Metal (Sc, Ti, V, and Cr)-Doped InP<sub>3</sub> Monolayer

    Xin Qin, Hao Cui, Lijuan Guo +2

    Article20244 citations
    ABI

  8. Effects of CO2 pressure on the dynamic wettability of the kerogen surface: Insights from a molecular perspective

    Zhiming Yan, Fengjiao Wang, Yikun Liu +3

    Article20253 citations
    ABI

  9. Intertwining Density Functional Theory and Experiments in the Investigation of Gas Sensing Mechanisms: A Review

    Paulina Powroźnik, Maciej Krzywiecki

    Review article20252 citations
    ABI

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