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Visualization of the Dynamics Effect : Projection of on-the-Fly Trajectories to the Subspace Spanned by the Static Reaction Path Network
| Title: | Visualization of the Dynamics Effect : Projection of on-the-Fly Trajectories to the Subspace Spanned by the Static Reaction Path Network |
| Authors: | Tsutsumi, Takuro Browse this author | | Ono, Yuriko Browse this author | | Arai, Zin Browse this author | | Taketsugu, Tetsuya Browse this author →KAKEN DB |
| Issue Date: | 14-Jul-2020 |
| Publisher: | American Chemical Society |
| Journal Title: | Journal of chemical theory and computation |
| Volume: | 16 |
| Issue: | 7 |
| Start Page: | 4029 |
| End Page: | 4037 |
| Publisher DOI: | 10.1021/acs.jctc.0c00018 |
| Abstract: | Following our recent work to reduce a dimension of a set of reference structures along the intrinsic reaction coordinate (IRC) by a classical multidimensional scaling (CMDS) approach (J. Chem. Theory Comput. 2018, 14, 4263-4270), we propose the method to project on-the-fly trajectories into a reduced-dimension subspace determined by the IRC network, using the out-of-sample extension of CMDS. The method was applied to the S(N)2 reaction, OH- + CH3F, in which trajectories show a bifurcating nature around the highly curved region of the IRC path, and to the structural transformation of Au-5 cluster in which the global reaction path network consists of five equilibrium structures and 14 IRCs. It was demonstrated that the present analysis can visualize the dynamics effect by showing a dynamic reaction route on the basis of the static reaction paths. |
| Rights: | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of chemical theory and computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.0c00018. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/81801 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 武次 徹也
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