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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...
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| Veröffentlicht in: | Molecules |
|---|---|
| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
MDPI
2018
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6017537/ https://ncbi.nlm.nih.gov/pubmed/29498665 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23030559 |
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