Publications#

TEL Group Publications

39

FermiLink: A Unified Agent Framework for Multidomain Autonomous 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).

†: Equal contribution

code site data SI Table S1 reports

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. arXiv:2603.24521 (2026).

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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

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36

Theory of Supervibronic Transitions via Casimir Polaritons

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

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35

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

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

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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).

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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).

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32

Polariton-Induced Purcell Effects via a Reduced Semiclassical Electrodynamics Approach

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

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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).

30

Vibrational Polaritons with Broken In-Plane Translational Symmetry

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

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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).

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Postdoctoral Publications (Yale)

28

Nuclear-Electronic Quantum Dynamics in a Plasmonic Nanocavity

Jonathan Fetherolf, Tao E. Li, Sharon Hammes-Schiffer. Submitted (2025).

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).

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20

Electronic Born-Oppenheimer Approximation in Nuclear-Electronic Orbital Dynamics

Tao E. Li, Sharon Hammes-Schiffer. J. Chem. Phys. 158, 114118 (2023).

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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).

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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).

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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).

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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).

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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).

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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).

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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).

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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).

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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).

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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).