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

[Image: see text] Exploration of the chemical reaction space of chemical transformations in multicomponent mixtures is one of the main challenges in contemporary computational chemistry. To remove expert bias from mechanistic studies and to discover new chemistries, an automated graph-theoretical me...

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Detalles Bibliográficos
Autores principales: Hashemi, Ali, Bougueroua, Sana, Gaigeot, Marie-Pierre, Pidko, Evgeny A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753598/
https://www.ncbi.nlm.nih.gov/pubmed/36321652
http://dx.doi.org/10.1021/acs.jctc.2c00404

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753598/
https://www.ncbi.nlm.nih.gov/pubmed/36321652
http://dx.doi.org/10.1021/acs.jctc.2c00404

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