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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2023
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| 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 |