Computational Quantum Chemistry

Welcome to the Lee's Research Group!

Lee's group investigates electron transfer processes in molecular and material systems, induced by thermal, photonic, and electrical perturbations. Our primary interest lies in electron transfer occurring at transition-metal active sites within metalloproteins, atomically dispersed metal catalysts, and transition-metal oxides.

We simulate these electron-transfer processes on both classical and quantum computers to uncover their underlying mechanisms. Our research team is dedicated to developing more accurate and efficient electronic structure theories.

Our objective is to provide crucial insights that can assist in the design and development of innovative molecular and material systems.