Visualization of the Dynamics Effect: Projection of on-the-Fly Trajectories to the Subspace Spanned by the Static Reaction Path Network-Reference-Cited by-同舟云学术

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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

Published:2020-06-11 Issue:7 Volume:16 Page:4029-4037
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Tsutsumi Takuro¹,Ono Yuriko²,Arai Zin³,Taketsugu Tetsuya¹²⁴^ORCID

Affiliation:

1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-0810, Japan

2. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo 001-0021, Japan

3. Academy of Emerging Sciences, Chubu University, Kasugai, Aichi 487-8501, Japan

4. Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan

Funder

Core Research for Evolutional Science and Technology

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00018

Reference27 articles.

1. Formulation of the reaction coordinate

2. Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

3. Potential energy characteristics and energy partitioning in chemical reactions: Ab initio MO study of four‐centered elimination reaction CH3CH2F→CH2=CH2+HF

4. Dynamic reaction path analysis based on an intrinsic reaction coordinate

5. Reaction path Hamiltonian based on a reaction coordinate and a curvature coordinate

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