|Talks|

Persistent Homology of Reaction Route Map

Visiting speaker
Hybrid
Past Talk
Burai Murayama
PhD candidate at Hokkaido University
Sep 13, 2024
2:00 pm
Sep 13, 2024
2:00 pm
In-person
4 Thomas More St
London E1W 1YW, UK
The Roux Institute
Room
100 Fore Street
Portland, ME 04101
Network Science Institute
2nd floor
Network Science Institute
11th floor
177 Huntington Ave
Boston, MA 02115
Network Science Institute
2nd floor
Room
58 St Katharine's Way
London E1W 1LP, UK

Talk recording

Chemical reactions are governed by the potential energy surface (PES), the function of Euclidian coordinates of N atoms. In a chemical sense, local minima, or equilibrium structures (EQs), of PES correspond to stable conformers, which share the atomic constitution, but have different structures with each other. The first-order saddle point, connecting two EQs, is known as the transition state (TS) of chemical reaction converting these EQs. The potential energies of EQs and TSs on PES primarily determine the entire reaction properties.Recently, GRRM program has enabled the automatic construction of the collection of EQs and TSs on PES, called the reaction route map (RRM). An RRM can be regarded as an energy-weighted network graph, where each EQ and TS correspond to a node and an edge, respectively. GRRM has led to an understanding of the reaction mechanism of the system by using RRMs. However, studies of reaction mechanisms to date have only considered a subset of TSs with low activation energies and the EQs connected to them, and have not focused on the full picture. Concentrating on this whole may create new value.We extract features of RRM by using Persistent Homology, an analysis based on "hole" information. By using this method for RRMs of metal nanocluster systems, we found that clusters of similar composition return similar PDs. This may allow for predictions of reactivity based on RRMs.

About the speaker
Burai Murayama is a Chemical Science PhD candidate at Hokkaido University, Japan, and a member of the Quantum Chemistry Lab, led by Tetsuya Taketsugu. His research combines knowledge of applied mathematics and theoretical chemistry to create new descriptors of reactivity in chemical systems.
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Sep 13, 2024