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Prediction of transition state structures of gas-phase chemical reactions via machine learning

The elucidation of transition state (TS) structures is essential for understanding the mechanisms of chemical reactions and exploring reaction networks. Despite significant advances in computational approaches, TS searching remains a challenging problem owing to the difficulty of constructing an ini...

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Detalles Bibliográficos
Autor principal: Choi, Sunghwan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9977841/
https://www.ncbi.nlm.nih.gov/pubmed/36859495
http://dx.doi.org/10.1038/s41467-023-36823-3