Browsing Facultat de Química by Subject "544"

Now showing items 1-6 of 6

    A Multifaceted Computational Study of the Structural, Energetic, and Electronic Properties of Titania Nanostructures 

    Recio Poo, Miguel (Date of defense: 2025-06-20)

    [eng] The devastating climatic and environmental effects of burning fossil fuels are now firmly established, emphasizing the urgent need for reliable and renewable energy sources. One promising alternative is hydrogen, ...

    Computational modelling of 2D carbon-based materials with tunable electronic properties 

    Lleopart Motis, Genís (Date of defense: 2024-09-06)

    [eng] Organic semiconductors are versatile functional materials that are increasingly used in commercial electronic devices. However, their use in high performance applications is limited due to their low charge/spin carrier ...

    Multiscale modelling of CO2 hydrogenation reactions on Ni-based catalysts 

    Lozano Reis, Pablo (Date of defense: 2023-11-10)

    [eng] Global warming and climate change, mostly due to the increasing concentration of greenhouse gases in the atmosphere, are producing devastating effects. Among the different greenhouse gases, CO2 is one of the major ...

    MXene Materials for CO(2) Capture and Transformation 

    Jurado Mañas, Anabel (Date of defense: 2023-06-21)

    [eng] MXene materials, the low-dimensional counterpart of transition metal carbides and nitrides present suitable properties as catalysts in heterogeneous catalysis given the similar properties with transition metal carbides ...

    New ORR electrocatalysts and Cu-based MOFs for advanced treatment of pharmaceuticals by electro-Fenton process at near-neutral pH 

    Zhao, Lele (Date of defense: 2025-03-10)

    [eng] Global water crisis has compelled the search for unconventional wàter resources to meet growing demands. Wastewater, being abundant and easily accessible, is increasingly recognized as resource with great added ...

    Protein Flexibility: From local to global motions. A computational study 

    Sánchez Martínez, Melchor (Date of defense: 2014-12-09)

    Proteins are flexible entities, and thus move. Its function is closely related to the flexibility. To carry out any function is necessary a conformational change. As protein motions imply an exchange of conformations, ...