Center for Sustainable Energy at Notre Dame




John Parkhill

Office:  260B Stepan Chemistry Hall

Phone:  574-631-0494


Department Website

Group Website

Current Position
Assistant Professor, Department of Chemistry and Biochemistry

Ph.D., Theoretical Chemistry, University of California, Berkeley
B.S., Chemistry, University of Chicago
B.S., Mathematics, University of Chicago

Research Interests
We chiefly develop new methodology for predicting the properties of material from first principles. A major component of that research is methodology to predict the properties and dynamics of electronically excited states. These methods allow us to make better predictions about the fate of energy in photovoltaic materials, and rapidly investigate photovoltaic materials without ever making them in the lab. There may also be applications in battery and capacitor technology, really any application where electrons are driven through material.

Key Words
Photovoltaic, Electronic Structure, Battery, Water Oxidation, Modeling, Computation, Prediction

Relevant Energy Publications

  1. Jarrod R. McClean, John A. Parkhill, and Alán Aspuru-Guzik. Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics. Proceedings of the National Academy of Sciences, 110(41):E3901--E3909, 2013.
  2. JohnA.Parkhill, Thomas Markovich, David G. Tempel, and Alan Aspuru-Guzik. A Correlated-polaron Electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer Approximation. The Journal of Chemical Physics, 137(22):22A547, 2012.
  3. John A. Parkhill, David G. Tempel, and Alan Aspuru-Guzik. Exciton coherence lifetimes from electronic structure. The Journal of Chemical Physics, 136(10):104510, 2012.