Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants

[Image: see text] The long-due development of a computational method for the ab initio prediction of chemical reactants that provide a target compound has been hampered by the combinatorial explosion that occurs when reactions consist of multiple elementary reaction processes. To address this challe...

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Detalles Bibliográficos
Autores principales: Sumiya, Yosuke, Harabuchi, Yu, Nagata, Yuuya, Maeda, Satoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9131471/
https://www.ncbi.nlm.nih.gov/pubmed/35647604
http://dx.doi.org/10.1021/jacsau.2c00157

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9131471/
https://www.ncbi.nlm.nih.gov/pubmed/35647604
http://dx.doi.org/10.1021/jacsau.2c00157

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