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Pengfei Huo

  • Assistant Professor of Chemistry

PhD, Boston University, 2011

415 Hutchison Hall
(585) 276-7793


Research Overview

The Huo group develops new theoretical approaches to investigate chemical reactivities when they are enabled by intrinsically quantum mechanical behavior. These Quantum mechanical behaviors, such as the quantum tunneling of a proton and strong coupling to a quantized photon, has shown great promise in enabling new paradigms for chemical transformations that will profoundly impact catalysis, energy production, and the field of chemistry at large. Understanding the real-time dynamics of these processes will inspire transformative design principles that take advantage of intrinsic quantum behaviors and facilitate the quantum leap of chemistry. Accurately and efficiently simulating non-adiabatic transitions among these quantized electronic, vibronic, photonic, or hybridized states remains a central challenge in theoretical chemistry.  My group works to address this challenge by developing new quantum dynamics approaches that accurately simulate these processes and provide critical insights into these new phenomena.

           huo figure1

  1. Develop New Theoretical Approaches for Quantum Dynamics Simulations. Accurately and efficiently performing quantum dynamics simulation remains a central challenge in theoretical chemistry. The dynamics aspect of this challenge boils down to two parts: (i) a lack of efficient approaches that can accurately describe electronic non-adiabatic effects and nuclear quantum effects, (ii) the discrepancy between quantum dynamics methods and electronic structure approaches because they are usually developed in two different representations. We are actively developing new theoretical approaches that explicitly address these long-standing fundamental challenges. Through these new developments, we aim to significantly expand the scope and applicability of quantum dynamics simulations and bridge the electronic structure and quantum dynamics communities through a transformative platform.

  2. Explore New reactivities Enabled byQuantum Electrodynamics. Coupling molecules to the quantized radiation field in an optical cavity has shown great promise for new chemical reactivities. The resulting photon-matter hybrid states, so-called polaritons, can significantly change the shape of the potential energy surface and open up new possibilities to control chemical transformations. The non-adiabatic dynamics of such hybrid molecule-field systems, however, remains unclear and beyond the usual paradigm of photochemistry which does not include quantized photon as part of the system, or quantum optics which focus on studying atoms rather than molecules. We are developing new theoretical approaches beyond the available tools in the quantum optics or photochemistry to simulate polaritonic non-adiabatic dynamics, and investigating the fundamental principles of the polariton enhanced photochemistry. We aim to explore the possibility of tuning chemical reactions through fundamental quantum light-matter interactions by changing the photon frequencies or the molecule-cavity coupling strength.

  3. Investigate Photochemical Reactions in Solar Energy Conversions. We are investigating solar energy conversion processes to obtain detailed mechanistic insights. Such dynamical insights, which have been historically overlooked by studies employing static electronic structure calculations, will inspire new design principles for next-generation solar technology. Currently, we focus on investigating photoinduced proton-coupled electron transfer reactions, which play a crucial role in solar fuel production processes because they allow efficient transfer of electrons and protons, the most fundamental reactions that are at the center of many solar energy conversion applications. Through direct quantum dynamics simulations and experimental collaborations, we aim to obtain critical insights into these primary photochemical reactions that are at the center of solar energy conversion and provide new design principles to predict and control the reactivities of next-generation photocatalysts.



Selected Publications

  • Sandoval, J. S; Mandal, A; Huo, P.  “Symmetric Quasi Classical Dynamics with Quasi Diabatic Propagation Scheme,” J. Chem. Phys. 2018, 149, 044115.
  • Mandal, A; Shakib, F. A; Huo, P. “Investigating Photoinduced Proton Coupled Electron Transfer Reaction using Quasi Diabatic Dynamics Propagation,” J. Chem. Phys. 2018, 148, 244102.
  • Mandal, A; Yamijala, S; Huo, P. “Quasi Diabatic Representation for Nonadiabatic Dynamics Propagation,” J. Chem. Theory Comput. 2018, 14, 1828.
  • Chowdhury, S; Huo, P “Coherent State Mapping Ring-Polymer Molecular Dynamics for Non-Adiabatic quantum propagations,” J. Chem. Phys. 2017, 147, 214109.
  • 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.