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Solvation Ultrafast Dynamics of Reactions. 14. Molecular Dynamics and ab Initio Studies of Charge-Transfer Reactions of Iodine in Benzene Clusters

✍ Scribed by Su, Julius T.; Zewail, Ahmed H.


Book ID
127205008
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
370 KB
Volume
102
Category
Article
ISSN
1089-5639

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## 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