Efficient prediction of reaction paths through molecular graph and reaction network analysis-Reference-Cited by-同舟云学术

Efficient prediction of reaction paths through molecular graph and reaction network analysis

Published:2018 Issue:4 Volume:9 Page:825-835
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Kim Yeonjoon¹²³⁴^ORCID,Kim Jin Woo¹²³⁴^ORCID,Kim Zeehyo¹²³⁴^ORCID,Kim Woo Youn¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. KAIST

3. Daejeon 34141

4. Korea

Abstract

A minimal subnetwork is extracted from a very complex full network upon exploring the reaction pathways connecting reactants and products with minimum dissociation and formation of chemical bonds. Such a process reduces computational cost and correctly predicts the pathway for two representative reactions.

Funder

National Research Foundation of Korea

Korea Institute of Science and Technology Information

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/SC/C7SC03628K

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