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Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies
We present dynamical studies of the dissociation of polycyclic aromatic hydrocarbon (PAH) radical cations in their ground electronic states with significant internal energy. Molecular dynamics simulations are performed, the electronic structure being described on-the-fly at the self-consistent-charg...
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| Udgivet i: | Philos Trans A Math Phys Eng Sci |
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| Main Authors: | , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
The Royal Society Publishing
2017
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5360896/ https://ncbi.nlm.nih.gov/pubmed/28320900 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsta.2016.0195 |
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