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CCC labでは、計算化学を用いて、複雑な化学反応と機能性材料の理解・予測・設計に取り組んでいる。量子化学計算、自動反応経路探索、機械学習ポテンシャルを手段として活用し、実験のみでは捉えにくい中間体、遷移状態、競合反応経路、反応ネットワークを解析することで、反応機構、選択性、触媒活性、構造安定性の起源を明らかにする。さらに、こうした分子レベルの理解を、未知反応の探索、生成物選択性の予測、触媒性能の評価、機能性材料の設計へと発展させることを目指している。
Our group use computational chemistry to uncover how complex chemical reactions and functional materials work, to predict how they behave, and to guide their design. Quantum chemical calculations, automated reaction path search, and machine-learning potentials serve as our tools for exploring molecular processes that are often hidden from experiment, such as intermediates, transition states, competing reaction pathways, and large reaction path networks. Through these studies, we aim to connect molecular-level insight with the prediction of reactivity, selectivity, catalyst performance, and materials function.
Research Interests
Research Interests
Heterogenous and
Metal Cluster Catalysis
We study heterogeneous catalysis and the behavior of metal clusters to understand how chemical reactions occur on surfaces and small clusters. In addition, we proposed a theoretical approach using systematic GRRM exploration to study small molecule activation on metal clusters.
Photochemically Induced Organic Reactions
Photochemically Induced Organic Reactions
To be updated
Machine Learning Potentials for Reaction Mechanism
Machine Learning Potentials for Reaction Mechanism
We use machine learning potentials to study chemical reaction mechanisms. By combining computational calculation with machine learning, we can efficiently predict reaction pathways, energies, and rates, helping to design catalysts and reactions more effectively.
News
News
2026/01/28 Mr. Taisei Senzaki from Tokyo University joined our group as MANABIYA student. Welcome!
2026/01/23: Dr. Shen moved to Shanghai University as Associate Professor. Congratulations ! We hope for your further success!
2025/04/01: Ms. Zheng Yuqing joined our group as a MANABIYA student. Welcome!
2024/10/25: Yongjie got the Best Research Award at the "The 62nd Aurora Seminar", Congratulations!
2025/04/01: Mr. Wongsathorn Kaewraung joined our group as PhD student. Welcome!
2023/11/06: Mr. Wongsathorn Kaewraung from Suranaree University of Technology of Thailand (supervisor: Dr. Suwit Suthirakun) joined our group as a special research student. Welcome!
2023/09/01: Dr. Shen Yongjie joined our group, welcome!
2023/08/31: Our paper was accepted in special issue "Early-Career and Emerging Researchers in Physical Chemistry" on J. Phys. Chem. C
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