DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV

It is always a difficult task to assign the peaks recorded from a vibrational spectrum. Herein, we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV that can be referenced as inelastic neutron scattering (INS), infrared (IR), and Raman...

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Detalles Bibliográficos
Autores principales: Zhang, Kai, Zhang, Peng, Wang, Ze-Ren, Zhu, Xu-Liang, Lu, Ying-Bo, Guan, Cheng-Bo, Li, Yanhui
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6099920/
https://www.ncbi.nlm.nih.gov/pubmed/30029537
http://dx.doi.org/10.3390/molecules23071781

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6099920/
https://www.ncbi.nlm.nih.gov/pubmed/30029537
http://dx.doi.org/10.3390/molecules23071781

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