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Updated: Nov 6, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Design of molecular water oxidation catalysts with earth-abundant metal ions

Mio Kondo1, Hayato Tatewaki2, Shigeyuki Masaoka3

  • 1Division of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan. masaoka@chem.eng.osaka-u.ac.jp and Innovative Catalysis Science Division, Institute for Open and Transdisciplinary Research Initiatives (ICS-OTRI), Osaka University, Suita, Osaka 565-0871, Japan and JST, PRESTO, 4-1-8 Honcho, Kawaguchi, 332-0012, Japan.

Chemical Society Reviews
|May 12, 2021
PubMed

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