Computational Quantum Chemistry Group

Lee's research group explores inner-sphere electron-transfer processes driven by thermal, photonic, and electrical perturbations. We are particularly interested in understanding how electron transfer occurs at transition-metal active sites in complex chemical environments, including metalloproteins, atomically dispersed electrocatalysts, and transition-metal oxides.

To uncover the fundamental mechanisms underlying these processes, we develop and apply advanced computational approaches on both classical and quantum computers. A major focus of our research is the development of accurate and efficient quantum-chemical electronic-structure methods that extend the reach of simulation to complex systems and phenomena that have remained inaccessible to conventional computational techniques.

Ultimately, we aim to build an efficient computational framework for generating high-quality quantum-chemical data and use these data to develop accurate and transferable deep-learning models. By integrating advanced electronic-structure methods, automated data generation, and data-driven modeling, we seek to accelerate the discovery and design of next-generation transition-metal-based molecules and materials.

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