Welcome to the Jiang group at USTC
Our group at USTC aims to understand reaction mechanisms and dynamics of elementary chemical reactions at atomic level, from a theoretical perspective. We have been studying important elementary reactions in gas phase, photochemistry, and particularly reactions of molecules at interfaces that are relevant to heterogeneous catalysis. We focus especially on the development of efficient and accurate machine learning methods for fitting first-principles potential energy surfaces (and also other molecular properties), which stand at the heart of chemical dynamics and spectroscopic simulations of complex chemical systems. We also develop quantum, quasi-classical, and approximate path integral based methods for studying reaction dynamics of molecular scattering at metal surfaces. With these fundamental efforts, we hope to gain in-depth insights into various physiochemical processes at gas-surface interfaces and offer valuable foundations for catalyst design.