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Computational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions with atmospheric species
A detailed computational study of the atmospheric reaction of the simplest Criegee intermediate CH(2)OO with methane has been performed using the density functional theory (DFT) method and high-level calculations. Solvation models were utilized to address the effect of water molecules on prominent r...
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| Udgivet i: | Sci Rep |
|---|---|
| Main Authors: | , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Nature Publishing Group UK
2020
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7490386/ https://ncbi.nlm.nih.gov/pubmed/32929159 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-71881-3 |
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