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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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The DFT and Machine Learning Method Accelerated the Discovery of DMSCs with High ORR and OER Catalytic Activities

Zhaolin Fang1, Shuyuan Li1, Yunjiang Zhang1

  • 1Beijing Key Laboratory for Green Catalysis and Separation, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, China.

The Journal of Physical Chemistry Letters
|January 3, 2024
PubMed

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