The CeMi Lee Lab is a computational research group based in the Materials Science and Engineering Department at the University of California, Irvine. Our research focuses on uncovering the atomic-scale dynamics and properties of functional materials and their interfaces, which play a critical role in microscopic and nano-scale devices for energy conversion, chemical transformation, and molecular sensing. These interfaces are often heterogeneous, formed by different classes or phases of materials. We aim to understand the chemical, electronic, and physical processes that occur at these interfaces using theoretical and computational tools based on ab initio calculations, phenomenological models, and machine learning methods. Our goal is to use such insights gained from our models to rationally design next generation materials in applications of energy, sustainability, and quantum technology. 

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