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Ish: 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

    Maqola1996153 iqtibos
    ABI

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

    Georg Kresse, J. Furthmüller

    Maqola199664 iqtibos
    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

    Maqola201057 iqtibos
    ABI

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

    Stefan Grimme, Stephan Ehrlich, Lars Goerigk

    Maqola201125 iqtibos
    ABI

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

    Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson

    Maqola200021 iqtibos
    ABI

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

    Georg Kresse, J. Häfner

    Maqola199317 iqtibos
    ABI

  7. Fast Parallel Algorithms for Short-Range Molecular Dynamics

    Steven J. Plimpton

    Maqola199515 iqtibos
    ABI

  8. Strongly Constrained and Appropriately Normed Semilocal Density Functional

    Jianwei Sun, Adrienn Ruzsinszky, John P. Perdew

    Maqola20154 iqtibos
    ABI

  9. Screened hybrid density functionals applied to solids

    Joachim Paier, Martijn Marsman, Kerstin Hummer +3

    Maqola20062 iqtibos
    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

    Maqola20192 iqtibos
    ABI

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

    Xue Wang, Pengfei Ou, Adnan Ozden +16

    Maqola20222 iqtibos
    ABI

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

    Roberto Orrù, Roberta Licheri, Antonio Mario Locci +2

    Maqola20092 iqtibos
    ABI

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

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

    Maqola20122 iqtibos
    ABI

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

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

    Maqola20122 iqtibos
    ABI

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

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

    Maqola20192 iqtibos
    ABI

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