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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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Understanding kinetic solvent effects on hydrogen abstraction reactions from carbon by the cumyloxyl radical

Massimo Bietti1, Roberto Martella, Michela Salamone

  • 1Dipartimento di Scienze e Tecnologie Chimiche, Università Tor Vergata, Via della Ricerca Scientifica, 1 I-00133 Rome, Italy.

Organic Letters
|October 27, 2011
PubMed

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