Publications#

TEL Group Publications

40.

Nonlinear Freezing of Vibrational Polariton Transport via Mesoscale Simulations

Xinwei Ji, Tao E. Li. Nano Lett. acs.nanolett.6c03367 (2026).

code data movie arXiv

39.

FermiLink: An Agent Harness for Multidomain Scientific Simulations

Gang Meng, Andres Felipe Bocanegra Vargas, Xinwei Ji, Federico Garcia-Gaitan, Felipe Reyes-Osorio, Jalil Varela-Manjarres, Yafei Ren, Mohammadhasan Dinpajooh, Branislav K. Nikolić, Tao E. Li. arXiv:2604.03460 (2026).

code site data SI Table S1 reports arXiv

Two-dimensional IR Raman spectroscopy TOC figure

38.

Two-dimensional IR-Raman Spectroscopy of Vibrational Polaritons: Role of Dipole Surfaces

Xinwei Ji, Tomislav Begušić, Tao E. Li. J. Chem. Phys. 164, 234116 (2026).

code data arXiv

37.

MaxwellLink: A Unified Framework for Self-Consistent Light-Matter Simulations

Xinwei Ji†, Andres Felipe Bocanegra Vargas†, Gang Meng, Tao E. Li. J. Chem. Theory Comput. 22, 2725–2738 (2026).

†: Equal contribution

code data site arXiv

36.

Theory of Supervibronic Transitions via Casimir Polaritons

Tao E. Li. Comm. Phys. 8, 441 (2025).

code arXiv

35.

FDTD with Auxiliary Bath Fields for Condensed-Phase Polaritonics: Fundamentals and Implementation

Tao E. Li. APL Comput. Phys. 1, 106103 (2025).

code data arXiv

34.

Selective Excitation of IR-Inactive Modes via Vibrational Polaritons: Insights from Atomistic Simulations

Xinwei Ji, Tao E. Li. J. Phys. Chem. Lett. 16, 5034–5042 (2025).

code data arXiv

33.

Magnetic Interactions between Nanoscale Domains in Liquids

Mohammadhasan Dinpajooh, Giovanna Ricchiuti, Andrew J. Ritchhart, Tao E. Li, Elias Nakouzi, Sebastian T. Mergelsberg, Venkateshkumar Prabhakaran, Jaehun Chun, Maria L. Sushko. J. Chem. Phys. 163, 014502 (2025).

news arXiv

32.

Polariton-Induced Purcell Effects via a Reduced Semiclassical Electrodynamics Approach

Andres Felipe Bocanegra Vargas, Tao E. Li. J. Chem. Phys. 162, 124104 (2025).

code arXiv

31.

i-PI 3.0: A Flexible, Efficient Framework for Advanced Atomistic Simulations

Yair Litman, Venkat Kapil, Yotam M. Y. Feldman, Davide Tisi, Tomislav Begušić, Karen Fidanyan, Guillaume Fraux, Jacob Higer, Matthias Kellner, Tao E. Li, Eszter S. Pós, Elia Stocco, George Trenins, Barak Hirshberg, Mariana Rossi, Michele Ceriotti. J. Chem. Phys. 161, 062504 (2024).

arXiv

30.

Vibrational Polaritons with Broken In-Plane Translational Symmetry

Tao E. Li. J. Chem. Phys. 161, 064308 (2024).

code arXiv

Fabry-Perot vibrational strong coupling TOC figure

29.

Mesoscale Molecular Simulations of Fabry-Pérot Vibrational Strong Coupling

Tao E. Li. J. Chem. Theory Comput. 20, 7016–7031 (2024).

front cover code data arXiv

Postdoctoral Publications (Yale)

28.
Nuclear-Electronic Quantum Dynamics in a Plasmonic Nanocavity
Jonathan H. Fetherolf, Tim Duong, Tao E. Li, Sharon Hammes-Schiffer. ACS Photonics 13, 4116–4128 (2026).
27.
Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
Millan F. Welman, Tao E. Li, Sharon Hammes-Schiffer. J. Chem. Theory Comput. 21, 8291-8307 (2025).
26.
Energy Conservation in Real-Time Nuclear-Electronic Orbital Ehrenfest Dynamics
Tao E. Li, Xiaosong Li, Sharon Hammes-Schiffer. J. Chem. Phys. 162, 144106 (2025).
25.
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-Time TDDFT for Extended Periodic Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li, Sharon Hammes-Schiffer, Yosuke Kanai. J. Chem. Phys. 161, 194109 (2024).
24.
Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer
Tao E. Li, Eno Paenurk, Sharon Hammes-Schiffer. J. Phys. Chem. Lett. 15, 751-757 (2024).
23.
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
Jianhang Xu, Ruiyi Zhou, Volker Blum, Tao E. Li, Sharon Hammes-Schiffer, Yosuke Kanai. Phys. Rev. Lett. 131, 238002 (2023).
22.
Nuclear-Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics
Mathew Chow, Tao E. Li, Sharon Hammes-Schiffer. J. Phys. Chem. Lett. 14, 9556-9562 (2023).
21.
Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H2 Photodissociation
Tao E. Li, Sharon Hammes-Schiffer. J. Am. Chem. Soc. 145, 18210-18214 (2023).
data
20.
Electronic Born-Oppenheimer Approximation in Nuclear-Electronic Orbital Dynamics
Tao E. Li, Sharon Hammes-Schiffer. J. Chem. Phys. 158, 114118 (2023).
data
19.
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics
Tao E. Li, Sharon Hammes-Schiffer. J. Am. Chem. Soc. 145, 377-384 (2023).
code data
18.
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings
Tao E. Li, Zhen Tao, Sharon Hammes-Schiffer. J. Chem. Theory Comput. 18, 2774-2784 (2022).
data

Graduate School Publications (UPenn)

17.
Energy-Efficient Pathway for Selectively Exciting Solute Molecules to High Vibrational States via Solvent Vibration-Polariton Pumping
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. Nat. Commun. 13, 4203 (2022).
code data
16.
Quantum Simulations of Vibrational Strong Coupling via Path Integrals
Tao E. Li, Abraham Nitzan, Sharon Hammes-Schiffer, Joseph E. Subotnik. J. Phys. Chem. Lett. 13, 3890-3895 (2022).
code data
15.
Polariton Relaxation under Vibrational Strong Coupling: Comparing Cavity Molecular Dynamics Simulations against Fermi's Golden Rule Rate
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. J. Chem. Phys. 156, 134106 (2022).
code data
14.
Molecular Polaritonics: Chemical Dynamics Under Strong Light-Matter Coupling
Tao E. Li, Bingyu Cui, Joseph E. Subotnik, Abraham Nitzan. Annu. Rev. Phys. Chem. 73, 43-71 (2022).
13.
Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. Angew. Chem. Int. Ed. 60, 15533-15540 (2021).
code data
12.
Cavity Molecular Dynamics Simulations of Vibrational Polariton-Enhanced Molecular Nonlinear Absorption
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. J. Chem. Phys. 154, 094124 (2021).
code data
11.
Cavity Molecular Dynamics Simulations of Liquid Water under Vibrational Ultrastrong Coupling
Tao E. Li, Joseph E. Subotnik, Abraham Nitzan. Proc. Natl. Acad. Sci. 117, 18324-18331 (2020).
code data
10.
On the Origin of Ground-State Vacuum-Field Catalysis: Equilibrium Consideration
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. J. Chem. Phys. 152, 234107 (2020).
9.
Quasiclassical Modeling of Cavity Quantum Electrodynamics
Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik. Phys. Rev. A 101, 033831 (2020).
code
8.
Understanding the Nature of Mean-Field Semiclassical Light-Matter Dynamics: An Investigation of Energy Transfer, Electron-Electron Correlations, External Driving, and Long-Time Detailed Balance
Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik. Phys. Rev. A 100, 062509 (2019).
7.
Understanding Detailed Balance for an Electron-Radiation System Through Mixed Quantum-Classical Electrodynamics
Hsing-Ta Chen, Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. Phys. Rev. A 100, 010101 (2019).
6.
Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited
Hsing-Ta Chen, Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. J. Phys. Chem. Lett. 10, 1331-1336 (2019).
5.
Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light-Matter Interactions: Understanding Energy Conservation
Tao E. Li, Hsing-Ta Chen, Joseph E. Subotnik. J. Chem. Theory Comput. 15, 1957-1973 (2019).
4.
Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering
Hsing-Ta Chen, Tao E. Li, Maxim Sukharev, Abraham Nitzan, Joseph E. Subotnik. J. Chem. Phys. 150, 044103 (2019).
3.
Ehrenfest+R dynamics. I. A Mixed Quantum-Classical Electrodynamics Simulation of Spontaneous Emission
Hsing-Ta Chen, Tao E. Li, Maxim Sukharev, Abraham Nitzan, Joseph E. Subotnik. J. Chem. Phys. 150, 044102 (2019).
2.
A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality
Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Maxim Sukharev, Joseph E. Subotnik. J. Phys. Chem. Lett. 9, 5955-5961 (2018).
1.
Mixed Quantum-Classical Electrodynamics: Understanding Spontaneous Decay and Zero-Point Energy
Tao E. Li, Abraham Nitzan, Maxim Sukharev, Todd Martinez, Hsing-Ta Chen, Joseph E. Subotnik. Phys. Rev. A 97, 032105 (2018).