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Structures and Energetics of Neutral and Cationic Pyrene Clusters
The low energy structures of neutral and cationic pyrene clusters containing up to seven molecules are searched through a global exploration scheme combining Parallel Tempering Monte Carlo algorithm and local quenches. The potential energies are computed at the Density Functional based Tight Binding...
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| Publicado no: | J Phys Chem A |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6917508/ https://ncbi.nlm.nih.gov/pubmed/31589446 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.9b07007 |
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