Estimating the Landauer-Büttiker transmission function from single molecule break junction experiments.

When investigating the electronic response properties of molecules, experiments often measure conductance whereas computation predicts the transmission probability. Although Landauer-Büttiker theory usually relates the two, comparison between experiment and computation remains difficult because experimental data (specifically those from break junctions) are statistical and computational results are deterministic. In this work we develop tools to quantitatively estimate-with error bars-the shape of the Landauer-Büttiker transmission function directly from experimental statistics on conductance and thermopower (if the latter is also available). We subsequently apply these tools to existing data, demonstrating a rigorous statistical comparison between experimental and computational results on molecular electron transport.