ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis-Reference-Cited by-同舟云学术

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ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis

Published:2022-11-02 Issue:12 Volume:18 Page:7470-7482
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hashemi Ali¹,Bougueroua Sana²,Gaigeot Marie-Pierre²^ORCID,Pidko Evgeny A.¹^ORCID

Affiliation:

1. Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology, Van der Maasweg 9, Delft 2629 HZ, The Netherlands

2. Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement (LAMBE) UMR8587, Universite Paris-Saclay, Univ Evry, CNRS, LAMBE UMR8587, Evry-Courcouronnes 91025, France

Funder

H2020 European Research Council

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00404

Reference88 articles.

1. Methods for exploring reaction space in molecular systems

2. Discerning complex reaction networks using automated generators

3. The Exploration of Chemical Reaction Networks

4. A review of automated and data-driven approaches for pathway determination and reaction monitoring in complex chemical systems

5. Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

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