ListarQFA_Articles por tema "Density functional theory methods"
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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 ...