ListarQFA_Articles por tema "first-principles calculations"
Mostrando ítems 1-4 de 4
-
A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
Frontiers Media (2022)In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic ... -
In situ Formation of Metal Nanoparticles through Electron Beam Irradiation: Modeling Real Materials from First-Principles Calculations
OMICS International (2018-06)Advances in electron-matter studies, based on the irradiation of the electron beam in the transmission electron microscopy or field emission-scanning electron microscope on materials represents a preferred external physical ... -
Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights
American Chemical Society (2017)The electronic configuration, morphology, optical features, and antibacterial activity of metastable α-AgVO3 crystals have been discussed by a conciliation and association of the results acquired by experimental procedures ... -
Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation
Elsevier (2021-04-15)In this work, we present a joint experimental and theoretical study towards unveiling the photocatalytic (photodegradation of Rhodamine B), the antifungal (towards Candida glabrata) and cytotoxicity (against the L929 cell ...