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

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Journal Articles Journal of Chemical Theory and Computation Year : 2022

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

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1
2

Ali Hashemi

Function : Author

Delft University of Technology

Sana Bougueroua

Function : Author
PersonId : 171939
IdHAL : sana-bougueroua
ORCID : 0000-0002-0642-5275

Laboratoire Analyse, Modélisation et Matériaux pour la Biologie et l'Environnement

Marie-Pierre Gaigeot

Function : Author
PersonId : 175657
IdHAL : marie-pierre-gaigeot
ORCID : 0000-0002-3409-5824
IdRef : 156447878

Laboratoire Analyse, Modélisation et Matériaux pour la Biologie et l'Environnement

Evgeny Pidko

Function : Author
PersonId : 1225998
ORCID : 0000-0001-9242-9901

Delft University of Technology

Domains

Catalysis Cheminformatics

sana bougueroua : Connect in order to contact the contributor

https://univ-evry.hal.science/hal-03983024

Submitted on : Friday, February 10, 2023-4:55:08 PM

Last modification on : Thursday, April 11, 2024-1:08:15 PM

Dates and versions

hal-03983024 , version 1 (10-02-2023)

Identifiers

HAL Id : hal-03983024 , version 1
DOI : 10.1021/acs.jctc.2c00404
PUBMEDCENTRAL : PMC9753598

Cite

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko. ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis. Journal of Chemical Theory and Computation, 2022, 18 (12), pp.7470-7482. ⟨10.1021/acs.jctc.2c00404⟩. ⟨hal-03983024⟩

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