Yuezhi Mao, Ph.D.

Email

Primary Email: [email protected]

Phone/Fax

Primary Phone: 41617

Building/Location

5500 Campanile Dr
San Diego, CA 92182
Mail Code: Links

Bio

The research of the Mao group centers on the development and application of theoretical and computational methods to elucidate the fundamental mechanisms involved in chemical problems ranging from molecular catalysis to photochemical and electron transfer processes in the condensed phase. These problems present forefront challenges to the current theoretical and computational chemistry research, since they require a combination of tools to accurately and efficiently capture the ground and excited state potential energy surfaces (PESs), to simulate dynamical processes in complex environments of a wide range of timescales, and to bridge the computational and simulation results with chemical intuitions and experimental observations. Our lab aims to address these challenges by developing electronic structure and multiscale modeling methods, and by embracing new emerging tools such as machine learning (ML). By applying these new methods to the cutting-edge chemical problems, we will be able to extract new design principles for molecular catalysts and uncover intriguing excited-state processes pertinent to the design of functional molecules such as those for light-emitting devices and bio-imaging sensors. Specifically, our group explores: 1) Harnessing noncovalent interactions in catalyst design, Elucidating mechanisms of organic photoredox catalysis, Decoding the role of condensed-phase environments in light-driven chemical processes.

Areas of Specialization

Physical Chemistry, Computational Chemistry