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We introduce a theoretical approach based on scattering theory and totalenergy methods that treats transport non-linearities, conformational changesand charging effects in molecular wires in a unified way. We apply thisapproach to molecular wires consisting of chain molecules with differentelectronic and structural properties bonded to metal contacts. We show thatnon-linear transport in all of these systems can be understood in terms of asingle physical mechanism and predict that negative differential resistance athigh bias should be a generic property of such molecular wires.Comment: 9 pages, 4 figure

Current-driven conformational changes, charging, and negative differential resistance in molecular wires