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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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| Publicado no: | Philos Trans A Math Phys Eng Sci |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society Publishing
2017
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| Assuntos: | |
| Acesso em linha: | 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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