Information - 세미나
Computational Searching for Chemical Reaction Pathways
speaker : Prof. Woo Youn Kim
date : 2016.06.01
content
Speaker : Prof. Woo Youn Kim
Affiliation : KAIST
Title : Computational Searching for Chemical Reaction Pathways
Date: June 1, 2016
Location : Science building 604
Time: 5 pm
Abstract :
Reaction intermediates including reactants and products are local minima composed of a reaction path, but their brute-force sampling is too demanding because of large degrees of freedom. Any stochastic sampling method inherently requires many trials no matter how effective it is, because it cannot guarantee 100% probability of finding a designated target structure within a finite number of samplings. Therefore, a deterministic sampling method would be desirable. We are developing such a deterministic method based on the graph theory. We aim to seek out all possible paths, while yet minimizing expensive quantum calculations. In this talk we show the recent progress in this project with several examples that include complicated unimolecular reactions and catalytic organic reactions. As a challenging problem, we also apply our theoretical method to elucidating the reaction pathways of small amino acids and nucleobases starting from elementary gas molecules such as O2, N2, CO2, and CH4.
