Center for Molecular Spectroscopy and Dynamics

• SPEAKER

       Prof. Seunghoon Lee (Seoul National University)

• TITLE 

      Towards Simulating Chemistry of Real-World Strongly Correlated Molecular Systems

• ABSTRACT 

     Strongly correlated molecular systems are at the forefront of addressing numerous challenges in chemistry. These systems play a significant role in broad areas including catalytic-, redox-, and photo-chemistry. Insight gained from advanced experimental, theoretical, and computational tools are crucial in accelerating the development of next-generation molecular systems. In this presentation, I will share my research journey in developing theoretical and computational simulation techniques, specifically targeting two important types of strongly correlated systems: photoexcited molecules and transition metal clusters.

The first part of my talk will show efforts towards simulating photochemical reactions of realistic systems with a new accurate and efficient electronic structure method. My focus in this talk will particularly be on these efforts for the photochemical reactions in DNA bases when they are exposed to UV light. The discussion further emphasizes importance of accurately modeling the surrounding environment.

In the latter part of my presentation, I will explore the simulation of ground-state electronic structure and X-ray spectra of transition metal clusters, with a specific emphasis on the FeMo-cofactor found in the nitrogenase enzyme of bacteria. This cofactor is remarkable for its ability to catalyze the conversion of nitrogen gas into ammonia even at room temperature and atmospheric pressure. I will discuss the potential connection between this impressive catalytic activity and its strongly correlated electronic structure. I will propose a hypothesis about the roles of Mo and V, from insights based on the electronic structure and X-ray spectra simulations.

• DATE AND VENUE

       Dec 5, 2023 (Tuesday, 4:00 p.m. - 5:00 p.m.) Seminar Room 116

• LANGUAGE

       Korean

• INVITED BY

       Research Fellow Gi Rim Han