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Иш: Dynamic Surface Reconstruction in Machine-Learning-Predicted Cu <sub>3</sub> MoP Governs Selective CO Electroreduction to C <sub>2</sub> <sup>+</sup> Products

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Мақола1996153 иқтибос
    ABI

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

    Georg Kresse, J. Furthmüller

    Мақола199664 иқтибос
    ABI

  3. 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

    Мақола201057 иқтибос
    ABI

  4. Effect of the damping function in dispersion corrected density functional theory

    Stefan Grimme, Stephan Ehrlich, Lars Goerigk

    Мақола201125 иқтибос
    ABI

  5. A climbing image nudged elastic band method for finding saddle points and minimum energy paths

    Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson

    Мақола200021 иқтибос
    ABI

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

    Georg Kresse, J. Häfner

    Мақола199317 иқтибос
    ABI

  7. Fast Parallel Algorithms for Short-Range Molecular Dynamics

    Steven J. Plimpton

    Мақола199515 иқтибос
    ABI

  8. Strongly Constrained and Appropriately Normed Semilocal Density Functional

    Jianwei Sun, Adrienn Ruzsinszky, John P. Perdew

    Мақола20154 иқтибос
    ABI

  9. Screened hybrid density functionals applied to solids

    Joachim Paier, Martijn Marsman, Kerstin Hummer +3

    Мақола20062 иқтибос
    ABI

  10. Understanding the Roadmap for Electrochemical Reduction of CO<sub>2</sub> to Multi-Carbon Oxygenates and Hydrocarbons on Copper-Based Catalysts

    Yao Zheng, Anthony Vasileff, Xianlong Zhou +3

    Мақола20192 иқтибос
    ABI

  11. Efficient electrosynthesis of n-propanol from carbon monoxide using a Ag–Ru–Cu catalyst

    Xue Wang, Pengfei Ou, Adnan Ozden +16

    Мақола20222 иқтибос
    ABI

  12. Consolidation/synthesis of materials by electric current activated/assisted sintering

    Roberto Orrù, Roberta Licheri, Antonio Mario Locci +2

    Мақола20092 иқтибос
    ABI

  13. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

    Shyue Ping Ong, William D. Richards, Anubhav Jain +7

    Мақола20122 иқтибос
    ABI

  14. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

    Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj +5

    Мақола20122 иқтибос
    ABI

  15. Rational catalyst and electrolyte design for CO2 electroreduction towards multicarbon products

    Dunfeng Gao, Rosa M. Arán‐Ais, Hyo Sang Jeon +1

    Мақола20192 иқтибос
    ABI

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