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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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Bibliografiska uppgifter
I publikationen:Sci Rep
Huvudupphovsman: Wang, Shaoqing
Materialtyp: Artigo
Språk:Inglês
Publicerad: Nature Publishing Group UK 2020
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC7578012/
https://ncbi.nlm.nih.gov/pubmed/33087748
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-74872-6
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