How the nature of the promoter -Ga vs. Zn- shapes copper-based CO2 hydrogenation catalyst structures evaluated via metadynamics
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Dataset from our paper "How the nature of the promoter -Ga vs. Zn- shapes copper-based CO2 hydrogenation catalyst structures evaluated via metadynamics". They correspond to the textual output CP2K files of the type: file-pos.xyz, file-vel.xyz, frc.xyz. All are raw data and human-readable.
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Zenodo创建时间：
2026-02-18
