个人简介

2013-present Assistant Professor, University of Notre Dame 2010-2012 Postdoctoral Fellow, Harvard University 2010 Ph.D. in Theoretical Chemistry, University of California, Berkeley 2005 B.S. in Chemistry, B.S. in Mathematics, University of Chicago Award: 2005 Norman H. Nachtrieb Award, University of Chicago 2003 Pfizer Undergraduate Research Fellow

研究领域

Physical/Analytical Chemistry

Within a little more than 50 years, our ability to calculate properties of molecular systems using only the fundamental physics governing them has grown from computational art into a often predictive tool. Molecular geometries and the thermodynamics of chemical reactions can be accurately computed using electronic structure. Beyond static properties many of the approximations which make ground state electronic structure robust no longer hold. Errors in excited state energies are on the same order of magnitude as the energies themselves and correlate poorly with the realities of experiments. Trajectories of electronic dynamics: the motions of electrons and ions in batteries and photovoltaics, are currently too expensive to compute for most timescales of interest. The goal of my group is to provide physical models and computational tools to make modeling electronic dynamics more routine and predictive. This involves running simulations of energy materials, recognizing the shortcomings of those simulations, doing the pencil & paper physics to improve the model and realizing that model in computer code.

近期论文

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One of >100 authors."Advances in molecular quantum chemistry contained in the Q-Chem 4 program package." Mol. Phys. 2015, 113 (2), 184-215. McClean, J.R.; Parkhill, J.A.; Aspuru-Guzika, A. "Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics." P. Natl. Acad. Sci. USA 2013, 110 (41), E3901-3909. Parkhill, J.A.; Markovich, T.; Tempel, D.G.; Aspuru-Guzik, A. "A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximation." J. Chem. Phys. 2012, 137 (22), 22A547. Parkhill, J.A.; Tempel, D.G.; Aspuru-Guzik, A. "Exciton coherence lifetimes from electronic structure." J. Chem. Phys. 2012, 136 (10), 104510.