ListarDepartament: Química Física i Analítica por tema "First principle calculations"
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An Experimental and Computational Study of β-AgVO3: Optical Properties and Formation of Ag Nanoparticles
ACS Publications (2016-05-19)This article aims to gather together in one place and for first time the formation process of Ag nanoparticles (NPs) on β-AgVO3 crystals, driven by an accelerated electron beam from an electronic microscope under high ... -
Toward Understanding the Photocatalytic Activity of PbMoO4 Powders with Predominant (111), (100), (011), and (110) Facets. A Combined Experimental and Theoretical Study
American Chemical Society (2013)A complementary combination of experimental work and first-principle calculations, based on the density functional theory (DFT) method, has been used to increase our limited understanding of the enhanced photocatalytic ...