About the Seminar
Pushing (QM/MM) boundaries: simulations of solvent-supported electronic states
Three pillars of theoretical chemistry are quantum mechanics (governing the physics of light particles, especially electrons), statistical mechanics (providing the connections between microscopic interactions and macroscopic observables), and chemical dynamics (describing the motions of atoms on potential energy surfaces). As theoretical tools have developed,simultaneously with exponential increases in computational power, the boundaries between these three fields have blurred. In this talk, I will use the example of the hydrated electron, a solvent-supported excess electron embedded in liquid water, to showcase how these developments now allow for the simulation of the real-time dynamics of thousands of atoms with a large active region treated quantum mechanically. Recent experiments on the dynamical response of this system to the absorption of light have shown that previous theories give predictions that overestimate the dynamical timescale by an order of magnitude. Our simulations close the gap between theory and experiment and provide new physical insight into the dynamics of the hydrated electron.
About the Speaker
William Glover is an assistant professor of chemistry at NYU Shanghai and Global Network University assistant professor in the department of Chemistry at NYU. He currently serves as associate director of the NYU-ECNU Center for Computational Chemistry. William received his undergrad degree in Chemistry from the University of Oxford in 2003. He then moved to sunny California where he joined the group of Prof. Ben Schwartz at UCLA and did hisPhD research on many-electron mixed quantum/classical descriptions of condensed-phase charge-transfer reactions, graduating in 2009. This was followed by postdoctoral work with Todd Martinez (Stanford) and Ben Schwartz before starting his independent career at NYU Shanghai in 2015. He has established a research program in developing and applying theoretical and computational tools to understand excited-state properties and dynamics of condensed-phasesystems, with applications to the photophysics of biological molecules. His work has been supported by the Science and Technology Commission of Shanghai Municipality, the National Natural Science Foundation of China, and the Ministry of Science and Technology National Foreign Experts Program. He is a recipient of the Spring 2023 ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry.