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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A

Guiling Zhang1, Kejuan Chen, Hui Chen

  • 1Key Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, China.

Inorganic Chemistry
|April 9, 2013
PubMed

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