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We’re currently located at the Department of Materials Science and Engineering, National University of Singapore. Our expertise lies in using advanced computer methods to deepen our understanding of material properties crucial for various energy applications. Our research blends insights from materials science, data science, machine learning, and high-performance computing. The models we develop are essential in advancing our knowledge. We have a specific focus on materials for clean energy applications, including rechargeable batteries, optoelectronics, and gas adsorption.