Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory Abstract: Thin gold nanowires (NWs) are materials that could be used as support in different chemical reactions. Using density functional theory (DFT) it was […]
Stability and Rupture of an Ultrathin Ionic Wire Abstract: Using a combination of in situ high-resolution transmission electron microscopy and density functional theory, we report the formation and rupture of ZrO2 atomic ionic wires. Near […]
Photoluminescence and Photocatalytic Properties of Ag3PO4 Microcrystals: An Experimental and Theoretical Investigation Abstract: The structural, morphological, and optical properties of Ag3PO4 microcrystals were systematically characterized by using a combination of theoretical calculations and experimental techniques. These […]
DFT and Kinetic Monte Carlo Study of TMS-Substituted Ruthenium Vinyl Carbenes: Key Intermediates for Stereoselective Cyclizations Abstract: Mechanistic pathways for the cyclization of 1,5-aknylacetal with N,CHTMS in the presence of Cp- and Cp*RuCl(cod) to afford (Z)- […]
Copyright © 2018 | Centro de Desenvolvimento de Materiais Funcionais