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Updated: Mar 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Deactivation of a Cobalt Catalyst for Water Reduction through Valence Tautomerism

Habib Baydoun1, Shivnath Mazumder1,2, H Bernhard Schlegel1

  • 1Department of Chemistry, Wayne State University, 5101 Cass Ave, Detroit, MI, 48202, USA.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|April 25, 2017
PubMed

Keywords:
amido-pyridine ligandscatalysiscobalt complexvalence tautomerismwater reduction

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