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Guided discovery of chemical reaction pathways with imposed activation

Computational power and quantum chemical methods have improved immensely since computers were first applied to the study of reactivity, but the de novo prediction of chemical reactions has remained challenging. We show that complex reaction pathways can be efficiently predicted in a guided manner us...

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Detalles Bibliográficos
Autores principales: Lavigne, Cyrille, Gomes, Gabe, Pollice, Robert, Aspuru-Guzik, Alán
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9710306/
https://www.ncbi.nlm.nih.gov/pubmed/36544742
http://dx.doi.org/10.1039/d2sc05135d