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. 2016 Oct 6;6:34419. doi: 10.1038/srep34419

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Copyright © 2016, The Author(s)

This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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Snapshots from DFTB-MD simulations, showing the interaction of OH radicals with isolated MB (a), MO (b) and CR (c) molecules, leading to the formation of radical sites in the structures as a result of H-abstraction. The OH radicals approaching the structures are shown in red dashed circles and the H-abstraction reactions are presented by green dashed arrows. Note that the reactions shown in (a,b,c) are observed in 75, 36 and 49% of the simulated cases, respectively.