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The effect of vibrational motion on resonant charge transport through singlemolecule junctions is investigated. The study is based on a combination offirst-principles electronic structure calculations to characterize the systemand inelastic scattering theory to calculate transport properties. Theextension of the methodology to describe hole transport through occupiedmolecular orbitals is discussed. The methodology is applied to molecularjunctions where a benzene molecule is connected via alkanethiolate bridges totwo gold electrodes. The results demonstrate that, depending on the couplingbetween the electronic $\pi$-system of the benzene ring and the goldelectrodes, vibronic coupling may have a significant influence on the transportproperties of the molecular junction.

Vibronic effects in single molecule conductance: First-principles description and application to benezenealkanethiolates between gold electrodes