Physical/Analytical Seminar
"Computational Strategies for Designing Macromolecular Photocatalysts: First Principles Simulations, Data-Driven Approaches, and Quantum Annealing"
Abstract: The understanding and design of photophysical and photochemical processes in macromolecules, such as those in emerging protein-based photoredox catalysts, namely photoenzymes, are critical in developing molecular systems for solar to chemical energy conversion, new chemical synthesis strategies, and light-responsive materials. However, accurate first-principles simulations of the electronic structure of macromolecules and materials are usually computationally expensive, especially those that involve strong correlation. In this talk, I will discuss our computational strategies, including data-driven methods and quantum computing, particularly leveraging quantum annealing, to circumvent this issue. I will also discuss our work on combining first-principles simulations and data-driven methods to demonstrate that microenvironment engineering is a promising design strategy for macromolecular photocatalysts.