5 papers · 1 filter
FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations
Gang Meng, Andres Felipe Bocanegra Vargas, Xinwei Ji +7
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set o…
Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
Xinwei Ji, Tomislav Begusic, Tao E. Li
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavi…
Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
Millan F. Welman, Tao E. Li, Sharon Hammes-Schiffer
Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches fo…
Selective Excitation of IR-Inactive Modes via Vibrational Polaritons: Insights from Atomistic Simulations
Xinwei Ji, Tao E. Li
Vibrational polaritons, hybrid light-matter states formed between molecular vibrations and infrared (IR) cavity modes, provide a novel approach for modifying chemical reaction path…
Polariton-induced Purcell effects via a reduced semiclassical electrodynamics approach
Andres Felipe Bocanegra Vargas, Tao E. Li
Recent experiments have demonstrated that polariton formation provides a novel strategy for modifying local molecular processes when a large ensemble of molecules is confined withi…