Molecular Transport Junctions: Some Mysteries and Some (Partial) Answers
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Of the many aspects of electron transfer processes that are significant in the chemical sciences, current/voltage spectroscopy (a focus area of molecular electronics) is one of the newest and most active. The several regimes that can be accessed in single-molecule transport are not yet approachable by a given computational, or even conceptual, scheme. And while the coherent tunneling limit is the most straightforward conductance challenge, even here the problem gets quite complicated in the true non-equilibrium regime (finite voltage). The talk will focus on what we as a community CAN do, including using semiempirical approaches in the coherent regime and looking at vibrational features in transport. Interference features in particular classes of molecules, and their understandings, will be a significant part of the presentation (and, if time permits, some discussion of the entropy considerations that occur in some limits).