Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product
Juan Frau & Daniel Glossman-Mitnik · Chemical Science International Journal · 2018
This computational study assessed ten density functionals that include CAM-B3LYP, LC-ωPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ωB97X, and ωB97XD related to the Def2TZVP basis set together with the SMD solvation model. These are assessed in calculating the molecular properties a...
Open access
Research Article
10.9734/CSJI/2018/41452