Tao Li
real-time Nuclear Electronic Orbital (NEO) Methods
Ph.D in Chemistry, 2021
University of Pennsylvania, Philadelphia, PA
B.S. in Chemistry, 2016
Nanjing University, Nanjing, China
real-time Nuclear Electronic Orbital (NEO) Methods
Ph.D in Chemistry, 2021
University of Pennsylvania, Philadelphia, PA
B.S. in Chemistry, 2016
Nanjing University, Nanjing, China
QM/MM modeling of vibrational polariton induced energy transfer and chemical dynamics
342. T. E. Li and S. Hammes-Schiffer, “QM/MM modeling of vibrational polariton induced energy transfer and chemical dynamics,” J. Am. Chem. Soc. 145, 377-384 (2023). DOI: 10.1021/jacs.2c10170
Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings
327. T. E. Li, Z. Tao, and S. Hammes-Schiffer, “Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings,” J. Chem. Theory Comp. (in press). DOI: 10.1021/acs.jctc.2c00096
Quantum simulations of vibrational strong coupling via path integrals
326. T. E. Li, A. Nitzan, S. Hammes-Schiffer, and J. E. Subotnik, “Quantum simulations of vibrational strong coupling via path integrals,” J. Phys. Chem. Lett. 13, 3890-3895 (2022). DOI: 10.48550/arXiv.2203.03001