Visualitza QFA_Articles per paraule clau "DFT calculations"
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The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals
Elsevier (2017)Photocatalytic materials can perform oxidative and reductive reactions over their surfaces when excited with light. Intrinsic characteristics of the material such as superficial area, morphological structure, and crystalline ... -
Unraveling the Intrinsic Biocidal Activity of the SiO2–Ag Composite against SARS-CoV-2: A Joint Experimental and Theoretical Study
American Chemical Society (2023-01-25)The COVID-19 pandemic has emerged as an unprecedented global healthcare emergency, demanding the urgent development of effective materials to inactivate the SARS-CoV-2 virus. This research was planned to disclose the ... -
Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight
Elsevier (2021-06-03)Alloying metals that are not miscible at the solid bulk phase attracted great interest in the scientific community due to their distinctive electronic, optical, catalytic, and magnetic properties compared to pure metals. ...