203 citations · 1.7k across the 77 of their papers we have counts for
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QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics
Tao E. Li, Sharon Hammes-Schiffer
Vibrational strong coupling (VSC) provides a novel means to modify chemical reactions and energy transfer pathways. To efficiently model chemical dynamics under VSC in the collecti…
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
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is de…
Quantum Simulations of Vibrational Strong Coupling via Path Integrals
Tao E. Li, Abraham Nitzan, Sharon Hammes-Schiffer +1
A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostatted ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid…