HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >

Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants

Files in This Item:

The file(s) associated with this item can be obtained from the following URL:

Title: Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants
Authors: Sumiya, Yosuke Browse this author
Harabuchi, Yu Browse this author
Nagata, Yuuya Browse this author →KAKEN DB
Maeda, Satoshi Browse this author →KAKEN DB
Keywords: quantum chemical calculation
reaction path
reaction path network
inverse search
reaction discovery
potential energy surface
Issue Date: 23-May-2022
Publisher: American Chemical Society
Journal Title: JACS Au
Volume: 2
Issue: 5
Start Page: 1181
End Page: 1188
Publisher DOI: 10.1021/jacsau.2c00157
Abstract: The long-due development of a computational method for the ab initio prediction of chemical reactants that provide a target compound has been hampered by the combinatorial explosion that occurs when reactions consist of multiple elementary reaction processes. To address this challenge, we have developed a quantum chemical calculation method that can enumerate the reactant candidates from a given target compound by combining an exhaustive automated reaction path search method with a kinetics method for narrowing down the possibilities. Two conventional name reactions were then assessed by tracing back the reaction paths using this new method to determine whether the known reactants could be identified. Our method is expected to be a powerful tool for the prediction of reactants and the discovery of new reactions.
Type: article
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)

Export metadata:

OAI-PMH ( junii2 , jpcoar_1.0 )

MathJax is now OFF:


 - Hokkaido University