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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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Insights into Ru-based molecular water oxidation catalysts: electronic and noncovalent-interaction effects on their

Lele Duan1, Lei Wang, A Ken Inge

  • 1Department of Chemistry, School of Chemical Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.

Inorganic Chemistry
|July 2, 2013
PubMed

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