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A methodology to analyze a trajectory on-the-fly (TOF) based on a global reaction route map consisting of intrinsic reaction coordinate (IRC) pathways is proposed.
Phys. Chem. Chem. Phys., 2018, 20, 1364-1372. DOI: 10.1039/C7CP06528K
This article is part of the themed collection: 2018 PCCP HOT Articles
J. Chem. Theory Comput., 2020, 16, 7, 4029–4037. DOI: 10.1021/acs.jctc.0c00018
Mapping on-the-fly trajectories onto a low-dimensional IRC network using the out-of-sample extension of the classical multidimensional scaling (MDS) method can reveal dynamic routes on a global reaction route map and provide insights into dynamic behaviors such as branching and jumping from one IRC to another.
J. Chem. Theory Comput., 2020, 16, 7, 4029–4037. DOI: 10.1021/acs.jctc.0c00018
Visualization of reaction route map and dynamical trajectory in reduced dimension.
Chem. Commun., 2021, 57, 11723-11723. DOI: 10.1039/D1CC90391H
Multistate energy landscape for cis-stilbene covering reaction pathways of photoisomerization and photocyclization reactions on the excited and ground state potential energy surfaces in a reduced dimensionality reaction space determined by Reaction Space Projector (ReSPer). Dynamic trajectories with state transitions, projected onto this reaction space, reveal comprehensive reaction processes for photoreactions.
J. Chem. Theory Comput., 2022, 18, 12, 7483–7495. DOI: 10.1021/acs.jctc.2c00560