We are a computational chemistry group at KAIST that focuses on solving some of today's most important energy and environmental related problems.  We aim to develop accurate and efficient models to create, in silico, materials that can be used for wide range of applications such as carbon capture, methane/hydrogen storage, and batteries.   Finally, we are not afraid to use concepts from many other disciplines (e.g. computer sciences, artificial intelligence, music, graphics) to develop unique solutions that can differentiate our group.   

8/2023 :  We are pleased to welcome Jun Hee Woo (우준희) to our group. Originally from Prof. Steve Park's lab, he is joining us to be co-advised and to further his knowledge in machine learning. Welcome aboard, Jun Hee!

8/2023 :  We proudly announce that Hyunsoo Park (박현수) has successfully completed his Ph.D. degree. Hyunsoo will start his career as a postdoc at Imperial College London. Best wishes for his future endeavors!

8/2023 :  We proudly announce that Shinyoung Kang(강신영) and Younghun Kim (김영훈) have successfully completed their M.S. degree. They will continue their Ph.D. journey here at MOLSIM. Wishing them continued success!