Toward atomistic modeling of single-molecule electromechanical spectroscopies

In this talk, I will present theoretical and computational advances by my group toward the atomistic modelling of molecular electronics experiments that simultaneously measure the electric and mechanical properties of single-molecules.  Such class of measurements have the potential to develop into a highly discriminating multidimensional spectroscopy that can be used to interrogate Chemistry and Physics at the single-molecule limit. I will discuss methodological developments that have allowed us to bring theory and experiment closer together in molecular electronics, where a great challenge for simulations is to correctly capture the statistical variations in molecular conformation, junction geometry and transport properties observed in and between experiments. I will also present computationally explorations of the utility of force-conductance measurements as a single-molecule multidimensional spectroscopy. 

Division(s): Physical

Speaker: Ignacio Franco

Speaker Institution: University of Rochester

Event Date: 04-20-2017

Event Time: 4:00 PM

Event Location: A101 Chemistry

Mixer Time: 3:45 PM

Mixer Location: B101E

Host: M. McCullagh