Publications

See also Google Scholar for a complete publication list.

Preprints

Independent Publications (U Delaware)

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Postdoctoral Publications (Yale)

24. Tao E. Li, Eno Paenurk, Sharon Hammes-Schiffer.  "Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer"

J. Phys. Chem. Lett., 15, 751–757 (2024)

23. Jianhang Xu, Ruiyi Zhou, Volker Blum, Tao E. Li, Sharon Hammes-Schiffer, Yosuke Kanai.  "First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems"

Phys. Rev. Lett., 131, 238002 (2023)

22. Mathew Chow, Tao E. Li, Sharon Hammes-Schiffer.  "Nuclear−Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics"

J. Phys. Chem. Lett., 14, 9556–9562 (2023)

21. Tao E. Li, Sharon Hammes-Schiffer.  "Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H2 Photodissociation"

J. Am. Chem. Soc., 145, 18210–18214 (2023)   [data]

20. Tao E. Li, Sharon Hammes-Schiffer.  "Electronic Born–Oppenheimer Approximation in Nuclear-Electronic Orbital Dynamics"

J. Chem. Phys., 158, 114118 (2023)   [data]

19. Tao E. Li, Sharon Hammes-Schiffer.  "QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics"

J. Am. Chem. Soc., 145, 377–384 (2023)    [code]   [data]

18. Tao E. Li, Zhen Tao, Sharon Hammes-Schiffer.  "Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings"

J. Chem. Theory Comput., 18, 2774–2784 (2022)   [data]

Graduate School Publications (UPenn)

17. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik.  "Energy-Efficient Pathway for Selectively Exciting Solute Molecules to High Vibrational States via Solvent Vibration-Polariton Pumping"

Nat. Commun., 13, 4203 (2022)    [code]   [data]

16. Tao E. Li, Abraham Nitzan, Sharon Hammes-Schiffer, Joseph E. Subotnik.  "Quantum Simulations of Vibrational Strong Coupling via Path Integrals"

J. Phys. Chem. Lett., 13, 3890–3895 (2022)    [code]   [data]

15. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik.  "Polariton Relaxation under Vibrational Strong Coupling: Comparing Cavity Molecular Dynamics Simulations against Fermi’s Golden Rule Rate"

J. Chem. Phys., 156, 134106 (2022)    [code]   [data]

14. Tao E Li, Bingyu Cui Joseph E. Subotnik, Abraham Nitzan.  "Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling"

Annu. Rev. Phys. Chem., 73, 43–71 (2022)

13. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik.  "Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations"

Angew. Chemie Int. Ed., 60, 15533–15540 (2021)    [code]   [data]

12. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik.  "Cavity Molecular Dynamics Simulations of Vibrational Polariton-Enhanced Molecular Nonlinear Absorption"

J. Chem. Phys., 154, 094124 (2021)    [code]   [data]

11. Tao E. Li, Joseph E. Subotnik, Abraham Nitzan.  "Cavity Molecular Dynamics Simulations of Liquid Water under Vibrational Ultrastrong Coupling"

Proc. Natl. Acad. Sci., 117, 18324–18331 (2020)    [code]   [data]

10. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik.  "On the Origin of Ground–State Vacuum–Field Catalysis: Equilibrium Consideration"

J. Chem. Phys., 152, 234107 (2020)

9. Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik.  "Quasiclassical Modeling of Cavity Quantum Electrodynamics"

Phys. Rev. A, 101, 033831 (2020)    [code]

7. Hsing-Ta Chen, Tao E. Li, Abraham Nitzan, Joseph E. Subotnik.  "Understanding Detailed Balance for an Electron–Radiation System Through Mixed Quantum–Classical Electrodynamics"

Phys. Rev. A, 100, 010101 (2019)

6. Hsing-Ta Chen, Tao E. Li, Abraham Nitzan, Joseph E. Subotnik.  "Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited"

J. Phys. Chem. Lett., 10, 1331–1336 (2019)

5. Tao E. Li, Hsing-Ta Chen, Joseph E. Subotnik.  "Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light–Matter Interactions: Understanding Energy Conservation"

J. Chem. Theory Comput., 15, 1957–1973 (2019)

4. Hsing-Ta Chen, Tao E. Li, Maxim Sukharev, Abraham Nitzan, Joseph E. Subotnik.  "Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering"

J. Chem. Phys., 150, 044103 (2019)

3. Hsing-Ta Chen, Tao E. Li, Maxim Sukharev, Abraham Nitzan, Joseph E. Subotnik.  "Ehrenfest+R dynamics. I. A Mixed Quantum–Classical Electrodynamics Simulation of Spontaneous Emission"

J. Chem. Phys., 150, 044102 (2019)