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Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics
Vibrational assignment, which establishes the correspondence between vibrational modes and spectral frequencies, is a key step in any spectroscopic study. Due to the lack of experimental technique to directly observe the thermal vibration of atoms, the assignment is usually done by empirical trial-a...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7578012/ https://www.ncbi.nlm.nih.gov/pubmed/33087748 http://dx.doi.org/10.1038/s41598-020-74872-6 |