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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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Detalles Bibliográficos
Autores principales:	Govindarajan, Nitish, Tiwari, Ambuj, Ensing, Bernd, Meijer, Evert Jan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6220359/ https://www.ncbi.nlm.nih.gov/pubmed/29732882 http://dx.doi.org/10.1021/acs.inorgchem.8b00619

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