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Calculating curly arrows from ab initio wavefunctions
Despite being at the heart of chemical thought, the curly arrow notation of reaction mechanisms has been treated with suspicion—the connection with rigorous molecular quantum mechanics being unclear. The connection requires a view of the wavefunction that goes beyond molecular orbitals and rests on...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5897577/ https://www.ncbi.nlm.nih.gov/pubmed/29651029 http://dx.doi.org/10.1038/s41467-018-03860-2 |