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DFT studies on the structural and vibrational properties of polyenes
Detailed density functional theory (DFT) calculations on the structure and harmonic frequencies of model all-trans and all-cis polyenes were undertaken. For the first time, we report on the convergence of selected B3LYP/6-311++G** and BLYP/6-311++G** calculated structural parameters resulting from a...
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| Publicado no: | J Mol Model |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Berlin Heidelberg
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4821862/ https://ncbi.nlm.nih.gov/pubmed/27048200 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-016-2969-1 |
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