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Impact of the Ligand Flexibility and Solvent on the O–O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst

[Image: see text] By advanced molecular dynamics simulations, we show that for a highly active ruthenium-based water oxidation catalyst the dangling carboxylate group of the catalyst plays an important role in the crucial O–O bond formation step. The interplay of the flexible group and solvent molec...

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Bibliografiske detaljer
Udgivet i:Inorg Chem
Main Authors: Govindarajan, Nitish, Tiwari, Ambuj, Ensing, Bernd, Meijer, Evert Jan
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2018
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6220359/
https://ncbi.nlm.nih.gov/pubmed/29732882
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.8b00619
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