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Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

The present work emphasizes the value of periodic density functional theory (DFT) calculations in the assessment of the vibrational spectra of molecular crystals. Periodic calculations provide a nearly one-to-one match between the calculated and observed bands in the inelastic neutron scattering (IN...

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Detalles Bibliográficos
Autores principales:	Nolasco, Mariela M., Araujo, Catarina F., Vaz, Pedro D., Amado, Ana M., Ribeiro-Claro, Paulo
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7144378/ https://www.ncbi.nlm.nih.gov/pubmed/32197316 http://dx.doi.org/10.3390/molecules25061374

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