Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular...

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Detalles Bibliográficos
Autores principales: Frau, Juan, Glossman-Mitnik, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017537/
https://www.ncbi.nlm.nih.gov/pubmed/29498665
http://dx.doi.org/10.3390/molecules23030559

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017537/
https://www.ncbi.nlm.nih.gov/pubmed/29498665
http://dx.doi.org/10.3390/molecules23030559

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