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Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take int...

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Detalles Bibliográficos
Autores principales:	Gómez, Sara, Rojas-Valencia, Natalia, Giovannini, Tommaso, Restrepo, Albeiro, Cappelli, Chiara
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8780161/ https://www.ncbi.nlm.nih.gov/pubmed/35056755 http://dx.doi.org/10.3390/molecules27020442

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