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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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Ligand-Directed Reactivity in Dioxygen and Water Binding to cis-[Pd(NHC)2(η2-O2)]

Taryn D Palluccio1, Xiaochen Cai2, Subhojit Majumdar2

  • 1Department of Chemistry, Tufts University , 62 Talbot Avenue, Medford, Massachusetts 02155, United States.

Journal of the American Chemical Society
|November 28, 2017
PubMed

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