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Computational Analysis of Exotic Molecular and Atomic Vibrations in Ice XV
It is always difficult to assign the peaks of a vibrational spectrum in the far-infrared region. The two distinct peaks seen in many ice phases are still a mystery to date. The normal modes of ice XV were calculated using the CASTEP code based on first-principles density functional theory. On the ba...
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| Publicado no: | Molecules |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6749349/ https://ncbi.nlm.nih.gov/pubmed/31461964 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules24173115 |
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