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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...
Autores principales: | Frau, Juan, Glossman-Mitnik, Daniel |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2018
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Materias: | |
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 |
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