Abstract:
Polariton chemistry has become a rapidly growing field, offering new possibilities for manipulating chemical properties by coupling molecular systems with the electromagnetic field of an optical cavity. This talk focuses on how vibrational strong coupling within the cavity influences molecular spectra and reaction dynamics. I will present the development of the cavity VSCF/VCI method, enabling accurate linear and nonlinear vibrational spectra of molecules-cavity hybrid systems. In combination with a newly developed cavity quasi-classical trajectory (cavity QCT) approach, I will illustrate, using vibrational predissociation of water dimer in an optical cavity as an example, how vibrational strong coupling alters reaction pathways and rates. Finally, I will discuss how cavity-induced vibrational strong coupling modulates vibrational relaxation and energy transfer processes in water, highlighting the mechanistic insights and new opportunities enabled by polariton chemistry.
[1] Yu, Q.*; Zhang, D.H.; Bowman, J.M. Nat. Commun. 2025, 16:6760
[2] Yu, Q.*; Bowman, J.M. J. Chem. Theory Comput. 2024, 20: 4278
[3] Yu, Q.*; Bowman, J.M. Nat. Commun. 2023, 14: 3527
[4] Yu, Q.*; Hammes-Schiffer, S.* J. Phys. Chem. Lett. 2022, 13: 11253
Biography:
Qi Yu is an Assistant Professor of Chemistry at Fudan University and an Adjunct Professor at the Shanghai Innovation Institute. He received his B.S. in Chemical Physics from the University of Science and Technology of China in 2014 and his Ph.D. in Chemistry from Emory University in 2019 under the supervision of Joel M. Bowman. From 2019 to 2022, he was a Postdoctoral Associate at Yale University with Sharon Hammes-Schiffer, where he worked on the development of nuclear-electronic orbital methods. His current research focuses on artificial intelligence for chemistry, theoretical vibrational spectroscopy and dynamics, and polariton chemistry. He proposed the chemistry-motivated monomeric framework for machine learning potentials, MB-PIPNet; developed the state-of-the-art CCSD(T)-level many-body machine learning potentials for water, q-AQUA and q-AQUA-pol; and extended fully quantum VSCF/VCI approaches to enable accurate vibrational dynamics simulations of complex systems.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai
This event is open to the NYU Shanghai, NYU, ECNU community and the computational chemistry community.