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An Accurate Approach for Computational pKa Determination of Phenolic Compounds

Computational chemistry is a valuable tool, as it allows for in silico prediction of key parameters of novel compounds, such as pKa. In the framework of computational pKa determination, the literature offers several approaches based on different level of theories, functionals and continuum solvation...

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Detalles Bibliográficos
Autores principales:	Pezzola, Silvia, Tarallo, Samuele, Iannini, Alessandro, Venanzi, Mariano, Galloni, Pierluca, Conte, Valeria, Sabuzi, Federica
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9736058/ https://www.ncbi.nlm.nih.gov/pubmed/36500683 http://dx.doi.org/10.3390/molecules27238590

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