Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires.
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DOI: 10.1021/acs.jctc.0c00667
Abstract: Understanding charge transport through molecular wires is important for nanoscale electronics and biochemistry. Our goal is to establish a simple first-principles protocol for predicting the charge transport mechanism in such wires, in particular the crossover… read more here.
Keywords: principles evaluation; towards first; transport; charge ... See more keywords