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Updated: Sep 22, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Addressing the quantitative conversion bottleneck in single-atom catalysis

Zhongxin Chen1, Jingting Song1,2, Rongrong Zhang1,2

  • 1Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore, 117543, Singapore.

Nature Communications
|May 19, 2022
PubMed

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