Facultat de Química: Envíos recientes
Mostrando ítems 1-20 de 130
Computational studies of C-C and C-S cross-coupling reactions catalyzed by copper or nickel complexes
[eng] This thesis has addressed the development of sustainable and efficient catalysts through the mechanistic study and modeling of homogeneous catalytic processes. It has focused on cross-coupling reactions using alternative ...
Exploring the complexity of nanostructured catalysts with computational chemistry methods
[eng] Heterogeneous catalysis relies on interactions with a material’s surface to lower the energy barrier of chemical reactions, thus increasing their rate. Enhancing catalytic performance typically involves nanoscale ...
Exploring the Ligand Chemical Space with Computational Tools and its Effect on the Electronic Structure of Spin-Crossover of Different Complexity
[eng] Spin-crossover (SCO) compounds are a fascinating class of molecular systems containing first-row transition metal ions with d4 to d7 electronic configurations, capable of alternate between two electronic states that ...
Computational studies of electrocatalytic reactions of interest in the C, N and O cycles
[eng] The global challenge of climate change has underscored the urgent need for sustainable energy solutions that reduce dependence on fossil fuels and mitigate harmful emissions. Electrocatalysis, which enables key ...
Comprehensive characterization of anthropogenic impacts on Mediterranean intermittent streams using cheminformatics and environmental risk assessment approaches
[eng] Intermittent streams, characterized by variable and discontinuous flow regimes, are becoming increasingly common in the Mediterranean region due to climate change, population growth and land use changes, which further ...
Understanding the sorption of radium and lanthanides in soils and biochars for predictive modelling and remediation purposes
[eng] The exponential increase in the demand for certain metals across various technological sectors has intensified mining and industrial activities. A consequence of these processes is the unintentional enrichment of ...
Design and regulation of high-performance catalysts in cathodes and separators for alkali metal-sulfur batteries
[eng] Alkali metal-sulfur batteries (MSBs) are considered to be the most promising materials to replace lithium-ion batteries (LIBs) in next-generation energy storage systems. Compared to LIBs, lithium sulfur batteries ...
Phase Separation of the Intrinsically Disordered Activation Domain of the Androgen Receptor and Therapeutic Approaches
[eng] Transcription factors represent highly attractive therapeutic targets, yet they are among the most challenging due to the intrinsically disordered nature of their activation domains (ADs). In this study, we focus on ...
Mostreig i anàlisi molecular de l’aerosol orgànic a la troposfera baixa: fonts i transformacions
[cat] L’aerosol orgànic (OA) representa una fracció molt variable de les partícules en suspensió (PM), i comprendre les seves propietats químiques, físiques i toxicològiques és essencial per millorar la qualitat de l’aire. ...
Microbial Biochemistry of Emerging Contaminants and Anthropogenic Organic Matter in the Atlantic and Southern Oceans
[eng] The introduction of anthropogenic organic chemicals into the environment, particularly those exhibiting persistence, bioaccumulation, potential for long-range transport, and toxicity, poses a threat to the well-being ...
A Multiscale Approach to Unravelling the Structure and Infrared Spectra of Astronomically Relevant Nanosilicates
[eng] Silicates are ubiquitously found both terrestrially and throughout the universe where they are often found as small particles. In the interstellar medium (ISM), these particles undergo high-energy processes that cause ...
Electronic Structure Engineering for Enhanced Additive Performance in Robust Sulfur Cathodes
[eng] The doctoral thesis was authored by PhD candidate Chen Huang at the Catalonia Institute for Energy research (IREC) between 2022 and 2025, with funding provided by the China Scholarship Council. The thesis primarily ...
Understanding the role of incidental nanoparticle properties as determinants of industrial workplace exposures
[eng] The dynamic nature of nanoparticles (NPs), marked by continuous transformations in their physical and chemical properties, makes NPs distinct from other pollutants. Although these particles do not contribute significantly ...
Selective scintillation resins for radioactivity analysis: From extractant development to method application
[eng] The present PhD thesis focuses on developing innovative strategies for the fast, accurate, reliable, and environmentally friendly determination of radionuclides. This has included developing new scintillating materials ...
A Multifaceted Computational Study of the Structural, Energetic, and Electronic Properties of Titania Nanostructures
[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, ...
Evaluación de recursos secundarios como aditivos compensadores de la retracción del hormigón en masa
[spa] La presente tesis doctoral surge a partir del proyecto de Doctorado Industrial (2019 DI 00089), llevado a cabo entre la empresa RIMSA Metal Technology S.L.(RIMSA) y el grupo de investigación Disseny i Optimització ...
Development of photoswitchable compounds for the modulation of neuronal activity
[eng] One of the major challenges in nanotechnology and pharmacology is ensuring that drugs act precisely where and when they are needed, maximizing therapeutic effects while reducing side effects. In addition to traditional ...
New ORR electrocatalysts and Cu-based MOFs for advanced treatment of pharmaceuticals by electro-Fenton process at near-neutral pH
[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 ...
Anaerobic co-digestion of agri-industrial waste for energy and agricultural valorization purposes
[eng] Anaerobic codigestion (AcoD) is the anaerobic degradation of two or more substrates with complementary properties. It is a waste treatment and recovery alternative that has shown better results than anaerobic digestion ...
Deposition Strategies for New Applications of Cold Spray Additive Manufacturing
[eng] The potential of CSAM has attracted the attention from the scientific community due to its advantages over other heat-focused AM methods, such as solid-state deposition, high deposition rates, ability to deposit ...
