Beratan Group


Past Contributions.

Significant developments from the group include:  (1) establishing predictive molecular-level descriptions of charge transfer pathways in proteins, nucleic acids, and bacterial nanowires, (2) creating practical inverse design strategies for molecular materials and molecular libraries, and (3) formulating theoretical strategies to compute the optical rotations of chiral structures and their imprinted environments. 

New Directions.  

Ongoing studies focus on designing molecular structures and assemblies for solar energy capture and conversion, defining the mechanism of multi-electron redox catalysis, mapping charge transfer pathways and mechanisms in extremophiles, designing molecular structures that focus oscillator strength for light absorption, designing de novo proteins to explore proton-coupled electron transfer mechanisms, designing  diversity-oriented property-biased molecular libraries, exporing charge transfer mechanisms in bacterial nanowires, and understanding how vibrational perturbations to molecules may change electron transport dynamics.  Our research is supported by the National Science Foundation, National Institutes of Health, Department of Energy, and NASA.