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Calculation of V(S,max) and Its Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids

The theoretical calculation of pKa values for Brønsted acids is a challenging task that involves sophisticated and time-consuming methods. Therefore, heuristic approaches are efficient and appealing methodologies to approximate these values. Herein, we used the maximum surface electrostatic potentia...

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Detalles Bibliográficos
Autores principales:	Caballero-García, Guillermo, Mondragón-Solórzano, Gustavo, Torres-Cadena, Raúl, Díaz-García, Marco, Sandoval-Lira, Jacinto, Barroso-Flores, Joaquín
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6337188/ https://www.ncbi.nlm.nih.gov/pubmed/30587832 http://dx.doi.org/10.3390/molecules24010079

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