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π-π stacking tackled with density functional theory
Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing π-π interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson–Crick pairs....
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| Principais autores: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer-Verlag
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2039870/ https://ncbi.nlm.nih.gov/pubmed/17874150 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-007-0239-y |
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