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Graph-driven reaction discovery : progress, challenges, and future opportunities
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Ismail, Idil, Chantreau Majerus, Raphael and Habershon, Scott (2022) Graph-driven reaction discovery : progress, challenges, and future opportunities. The Journal of Physical Chemistry A, 126 (40). pp. 7051-7069. doi:10.1021/acs.jpca.2c06408 ISSN 1089-5639.
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Official URL: https://doi.org/10.1021/acs.jpca.2c06408
Abstract
Graph-based descriptors, such as bond-order matrices and adjacency matrices, offer a simple and compact way of categorizing molecular structures; furthermore, such descriptors can be readily used to catalog chemical reactions (i.e., bond-making and -breaking). As such, a number of graph-based methodologies have been developed with the goal of automating the process of generating chemical reaction network models describing the possible mechanistic chemistry in a given set of reactant species. Here, we outline the evolution of these graph-based reaction discovery schemes, with particular emphasis on more recent methods incorporating graph-based methods with semiempirical and ab initio electronic structure calculations, minimum-energy path refinements, and transition state searches. Using representative examples from homogeneous catalysis and interstellar chemistry, we highlight how these schemes increasingly act as “virtual reaction vessels” for interrogating mechanistic questions. Finally, we highlight where challenges remain, including issues of chemical accuracy and calculation speeds, as well as the inherent challenge of dealing with the vast size of accessible chemical reaction space.
Item Type: | Journal Article | ||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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SWORD Depositor: | Library Publications Router | ||||||||||||
Library of Congress Subject Headings (LCSH): | Chemical reactions -- Mathematics, Chemical kinetics, Cheminformatics | ||||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry A | ||||||||||||
Publisher: | American Chemical Society | ||||||||||||
ISSN: | 1089-5639 | ||||||||||||
Official Date: | 3 October 2022 | ||||||||||||
Dates: |
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Volume: | 126 | ||||||||||||
Number: | 40 | ||||||||||||
Page Range: | pp. 7051-7069 | ||||||||||||
DOI: | 10.1021/acs.jpca.2c06408 | ||||||||||||
Status: | Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||
Date of first compliant deposit: | 8 November 2022 | ||||||||||||
Date of first compliant Open Access: | 9 November 2022 | ||||||||||||
RIOXX Funder/Project Grant: |
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