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Pengfei Huo

  • Assistant Professor of Chemistry

PhD, Boston University, 2011

415 Hutchison Hall
(585) 276-7793


Research Overview

The Huo research group develops and applies multi-scale theoretical approaches that combine novel dynamics methods and scalable electronic structure methods to investigate the complex reaction dynamics associated with solar energy harvesting and storage processes. In particular, our primary research interests focus on:

  1. excitation-induced charge separation dynamics in organic photovoltaic devices
  2. photo-induced proton-coupled electron transfer reaction
  3. catalytic fuel generation reactions such as hydrogen evolution

Understanding the reaction mechanisms and the real-time dynamics of these processes will enable the design of more efficient solar technology. However, progress in this field has been hindered by the intrinsically complex nature of the hierarchical dynamics, which include pure quantum mechanical transitions of electrons, quantum tunneling of protons, and quasi-classical motions of the solvent.

Our group develops theoretical methods that can treat these various quantum and classical degrees of freedom on a consistent dynamical footing. In particular, we are interested in developing new non-adiabatic quantum dynamics approaches based on real-time and imaginary-time path-integral formalism. Combined with accurate and scalable electronic structure methods, such as quantum-embedding approach, these dynamical tools are then used to investigate ab-initio non-adiabatic dynamics in solar energy harvesting and storage processes. These new simulation techniques will allow us to gain a deeper understanding of the fundamental reaction mechanisms and provide design principles that lead to more efficient solar devices.

Selected Publications

  • Castellanos, M.; Huo, P. "Enhancing Singlet-Fission Dynamics by Suppressing Destructive Interference between Charge-Transfer Pathways”, J. Phys. Chem. Lett. 2017, 8, 2480.
  • Shakib, F. A.; Huo, P. "Ring Polymer Surface-Hopping: Incorporating Nuclear Quantum Effects Into Non-Adiabatic Molecular Dynamics Simulations”,  J. Phys. Chem. Lett. 2017, 8, 3073.
  • Huo, P; Uyeda, C; Goodpaster, J.D.; Peters, J.C.; Miller, T.F. “Breaking the correlation between energy costs and kinetic barriers in hydrogen evolution via a cobalt (pyridine-diimine-dioxime) catalyst”, ACS Catal., 2016, 6(9), 6114-6123.
  • Lee, M.; Huo, P; Coker, D.F. “Semi-classical path integral dynamics: Photosynthetic energy transfer with realistic environment interactions”, Ann. Rev. Phys. Chem. 2016, 67, 27.
  • Huo, P; Miller, T. F. "Electronic coherence and the kinetics of inter-complex energy transfer in light-harvesting systems," Phys. Chem. Chem. Phys. 2015, DOI: 10.1039, C5CP02517F.
  • Huo, P; Miller, T. F.; Coker, D.F. "Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics," J. Chem. Phys. 2013, 139, 151103.
  • Huo, P; Coker, D.F. "Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems," J. Chem. Phys. 2012, 136, 115102.
  • Moix, J.; Wu, J.; Huo, P; Coker, D.F. ; Cao, J. "Efficient energy transfer in light-harvesting systems, III: The influence of the eighth bacteriochlorophyll on the dynamics and efficiency in FMO," J. Phys. Chem. Lett. 2011, 2, 3045.
  • Huo, P; Coker, D.F. "Communication: Partial linearized density matrix dynamics for dissipative, non- adiabatic quantum evolution," J. Chem. Phys. 2011, 135, 201101.
  • Huo, P; Coker, D.F. "Theoretical Study of Coherent Exciton Transfer in Cryptophyte Phycocyanin 645 at Physiological Temperature," J. Phys. Chem. Lett. 2011, 2, 825.