Comprehensive exploration of graphically defined reaction spaces

Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity. Here, this data gap has been addressed using the concept of a graphically-defined model reaction to comprehensively characterize a reaction space associated with C, H, O, and N containing molecules...

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Detalles Bibliográficos
Autores principales: Zhao, Qiyuan, Vaddadi, Sai Mahit, Woulfe, Michael, Ogunfowora, Lawal A., Garimella, Sanjay S., Isayev, Olexandr, Savoie, Brett M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10025260/
https://www.ncbi.nlm.nih.gov/pubmed/36935430
http://dx.doi.org/10.1038/s41597-023-02043-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10025260/
https://www.ncbi.nlm.nih.gov/pubmed/36935430
http://dx.doi.org/10.1038/s41597-023-02043-z

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