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Global ab initio exploration of potential energy surfaces for radical generation in the initial stage of benzene oxidation
The potential energy surfaces (PESs) of benzene oxidation by molecular oxygen were explored using the anharmonic downward distortion following (ADDF) and artificial force induced reaction (AFIR) methods of the global reaction route mapping (GRRM) strategy. The reaction mechanism of benzene activatio...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064423/ https://www.ncbi.nlm.nih.gov/pubmed/35516412 http://dx.doi.org/10.1039/c9ra03048d |