Kinetic Analysis of a Reaction Path Network Including Ambimodal Transition States: A Case Study of an Intramolecular Diels

Kinetic Analysis of a Reaction Path Network Including Ambimodal Transition States: A Case Study of an Intramolecular Diels–Alder Reaction

Published:2022-01-31 Issue:3 Volume:18 Page:1663-1671
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ito Takuma¹,Maeda Satoshi²³⁴^ORCID,Harabuchi Yu²³⁴^ORCID

Affiliation:

1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-8628, Japan

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

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

4. Japan Science and Technology Agency (JST), Exploratory Research for Advanced Technology (ERATO) Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Sapporo 060-0810, Japan

Funder

Institute for Quantum Chemical Exploration (IQCE) for the IQCE Fellowships for Young Scientists

Japan Society for the Promotion of Science (JSPS) for Research Fellowships for Young Scientists

Hokkaido University Support Program for Young Researchers

Japan Science and Technology Agency-Exploratory Research for Advanced Technology

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01297

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