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We combine molecular simulation, molecular thermodynamics, and artificial intelligence (AI) to connect physical & chemical phenomena at the atomistic scale with macroscopic performance in energy and environmental applications.
Digital Materials intelligence
Digital Materials intelligence
We build and deploy high-throughput digital workflows (e.g., CoRE MOF Tools, AIM) to curate, screen and evaluate thousands of nanoporous materials, creating digital twins for accurate and rapid performance prediction.
data/AI for
materials & chemicals
data/AI for
materials & chemicals
We build foundational platforms like CoRE MOF DB, PACMAN, MOFClassifier and GWP-estimator to enable autonomous discovery of next-generation materials and chemical systems.
ADSORPTION, Diffusion & Reaction Mechanisms
ADSORPTION, Diffusion & Reaction Mechanisms
We investigate the fundamentals of adsorption (e.g., BET analysis), diffusion, and reaction mechanisms to design and understand materials and chemicals for carbon capture, conversion and energy storage.
Latest News & Highlights
2026/03 Muhammad (무하마드)'s review paper on direct air capture has been published in the Chemical Engineering Journal. Congratulations!
2026/03 Haewon (김해원) and Taekgi (이택기)'s paper on machine learning and large language models to predict lithium ion conductivity in solid-state electrolytes has been published in the Journal of Chemical Physics. Congratulations!
2026/02 Prof. Chung was quoted in the Research Briefing by Nature Computational Science.
2026/02 Youri Ran from Universiteit van Amsterdam (Computational Chemistry Group; supervised by David Dubbeldam) joins the group as a visiting Ph.D. student. Welcome!
2026/01 Haewon (김해원) graduates with a Master's degree in Chemical Engineering and joins SK hynix as an Engineer. Congratulations!
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