Juan Frau

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

A Comparative Study of the Glycating Power of Simple Carbohydrates in the Maillard Reaction by Means of Conceptual DFT Descriptors

Juan Frau & Daniel Glossman-Mitnik · Current Journal of Applied Science and Technology · 2017

This study features an assessment of multiple density functionals in calculating the molecular structures and inherent properties in simple carbohydrates participating in nonenzymatic glycation involving amino acids and proteins in Maillard reactions. Calculations of chemical rea...

Open access Research Article 10.9734/BJAST/2017/32795