Charge transfer in biomolecules and (bio)molecular junctions
Charge transfer is one of the most fundamental and ubiquitous chemical phenomena in nature. Although semiclassical Marcus theory and it`s quantum analogs present a framework to understand charge transfer in the condensed phase, a modern challenge is to link the underlying molecular structure and dynamics to charge transfer rates and underlying mechanisms. We are particularly interested in decomposing timescales and spatial extents of motions which can modulate charge transfer.
With the advent of single molecule sensing tools such as AFM/STM it is now possible to experimentally create conducting molecular junctions as shown above. Such a tiny circuit could form the basis for biosensing and molecular electronics applications. Using a combination of computational and theoretical methods (right), we are developing theoretical principles to map the structure and dynamics of the organic framework onto the observed current. We aim to identify conformational fluctuations in molecules which can gate the charge transport across a molecular junction. The goal is to establish design principles for molecular junctions which can sense dynamical events in the underlying organic framework.