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Ab Initio Molecular Dynamics Study of the Reaction of Water with Formaldehyde in Sulfuric Acid Solution

✍ Scribed by Meijer, Evert Jan; Sprik, Michiel


Book ID
118192148
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
122 KB
Volume
120
Category
Article
ISSN
0002-7863

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Ab Initio Molecular Dynamics Study of Wa
✍ JosΓ© Luis VallΓ©s-Pardo; Marieke C. Guijt; Dr. Marcella Iannuzzi; Dr. Khurram S. πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 657 KB

## Abstract Ab initio molecular dynamics simulations with an adaptive biasing potential are carried out to study the reaction path in mononuclear Ru catalysts for water oxidation of the type [(Ar)Ru(X)(bpy)]^+^ with different aromatic ligands (Ar). The critical step of the Oο£ΏO bond formation in the