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Keywords = Density functional theory
Number of Articles: 2
A Mechanistic Formation of Phenolic and Furan-Based Molecular Products from Pyrolysis of Model Biomass Components
Volume 5, Issue 4 , November 2022, , Pages 376-390
Abstract
Herein, we critically present theoretical modeling of toxic molecular compounds from biomass pyrolysis using the density functional theory formalism at the B3LYP level of theory coupled ... Read More
Copper Catalyzed Cycloaddition Reaction of Azidomethyl Benzene With 2,2-Di(prop-2-yn-1-yl)propane-1,3-diol: DFT and QTAIM Investigation
Volume 5, Issue 1 , February 2022, , Pages 1-20