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Updated: Jul 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Influence of aggregation, defects, and contaminant oxygen on water dissociation at Cu(110) surface: a theoretical

Qian-Lin Tang1, Zhao-Xu Chen

  • 1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, People's Republic of China.

The Journal of Chemical Physics
|September 18, 2007
PubMed

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