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Modeling the Catalyst Activation Step in a Metal–Ligand Radical Mechanism Based Water Oxidation System
 
 

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Journal: Inorganics, 2019
Volume: 7
Number: 73

Article: Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts
Authors: by Mauro Schilling and Sandra Luber
Link: https://www.mdpi.com/2304-6740/7/6/73

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