Topology in Chemistry Applications

Explore topology in chemistry applications through this insightful webinar presented by Aurora Clark from the Department of Chemistry at Washington State University. Delve into the emerging field of topological data analysis and its applications in understanding complex molecular relationships in chemistry. Discover the motivation behind using TDA methods and the requirements for extracting new information from chemical data. Learn about a chemist's perspective on topology, molecular structure challenges, and the use of graph theory tools in analyzing chemical interactions. Examine mathematical representations of chemical networks, pattern analysis techniques, and methods for understanding chemical transformations. Investigate the comparison between coordination number and PageRank, and explore practical examples of turning order parameters into collective variables. Gain insights into larger-scale chemical transformations, community analysis through modularity optimization, and the classification of surface structures. Enhance your understanding of how topology is revolutionizing chemical analysis and research.

Intro
What a chemist means by topology
The Molecular Structure in Chemistry
The Challenges of CF's
Graph Theory Toolkit
Networks of Chemical Interactions
Mathematical Representation of the Network
Pattern Analysis of the Network
Understanding Chemical Transformations
Coordination Number (degree) vs. PageRank
Examples
Turning an Order Parameter into a CV
Larger Scale Chemical Transformations
Community Analysis: Modularity optimization
Classification of Surface Structures