Dynamics of Open-Shell Species at Metal Surfaces

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A large and fascinating array of possible pathways for energy transfer and chemical reaction are exhibited when open-shell atoms, molecules, or reaction intermediates interact with metal surfaces. The interplay that can occur among phonon excitations, excitation of metallic conduction electrons, electron transfer, spin transitions, and localized molecular electronic transitions is just beginning to be recognized. We outline the challenges to constructing a predictive theoretical understanding of the dynamics of open-shell species at metal surfaces and review recent progress in this area. We emphasize our recent efforts toward including both localized electronic transitions and delocalized electronic friction effects in a consistent computational framework.