Research Topics

Polymers and Enzymes for Energy Applications

Active site redesign for a thioeserase.

In addition to heterogeneous catalysis, we collaboratively pursue a number of energy conversion processes where our expertise in electronic structure methods can motivate materials design. In collaboration with Scott Milner (Penn State CHE) and Enrique Gomez (Penn State CHE), we are investigating charge transport in polymer materials and across polymer interfaces, of relevance to the development of organic electronics including organic solar cells. Ion transport in ionic polymers is investigated with electronic structure methods in collaboration with Ralph Colby (Penn State MATSE). Through collaboration with Costas Maranas (Penn State CHE), we are integrating quantum chemical methods into a computational framework for enzyme design.

Li-ion conducting benzene-sulfonate polyethylene oxide polymer.

Charge recombination rate constant at the polythiophene-FTBT interface.

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