Publications by authors named "Suguru Ishibashi"
J Chem Theory Comput
August 2023
Article Synopsis
- A reaction route map (RRM) is created using the GRRM program and consists of elementary reaction pathways with equilibrium geometries and transition states connected by an intrinsic reaction coordinate.
- This study introduces a method to extract topological descriptors from a weighted graph representation of the RRM using persistent homology (PH), building on previous work by Mirth et al. that applied PH to energy surfaces.
- The proposed method effectively captures information similar to Mirth et al.'s method for 0-th and 1-st PHs, showing that the descriptors can accurately characterize chemical reactions and physicochemical properties of molecular systems.
