Blue M2: an intermediate melanoidin studied via conceptual DFT

In this computational study, ten density functionals, viz. CAM-B3LYP, LC- ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets, are assessed together with the SMD solvation model for calculation of the molecular properties and structure of blue-M2 inte...

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Veröffentlicht in:	Journal of molecular modeling 2018-06, Vol.24 (6), p.138-13, Article 138
Hauptverfasser:	Frau, Juan, Glossman-Mitnik, Daniel
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemical attack Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Density functional theory Melanoidin Molecular chains Molecular Medicine Molecular structure Organic chemistry Original Paper Predictions Solvation Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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