Daniel Glossman-Mitnik

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

Adsorption and Electronic Structure of Imidazole-Based Inhibitors on Fe(100): A Combined DFT and DFTB Study

Andrea Navarrete-Mosquera, Juan Pedro Palomares-Báez, Rody Soto-Rojo, Tomás Delgado-Montiel, Samuel Soto-Acosta, Nora Aydee Sánchez-Bojorge, Daniel Glossman-Mitnik & Jesús Baldenebro-López · Organics · 2026

This study presents a theoretical investigation of the adsorption and electronic structure of two imidazole derivatives, 4-(1,4,5-triphenylimidazol-2-yl)-aniline (M1) and N,N-dimethyl-4-(1,4,5-triphenylimidazol-2-yl)-aniline (M2), on an Fe(100) surface. A combined computational a...

Open access Research Article 10.3390/org7020021