Universitat de Barcelona
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Política d’accés obert a la UB
Publicacions en accés obert derivades de l'activitat investigadora del professorat de la Universitat de Barcelona.
Photocatalytic fuel cells (PFC) are green devices for simultaneous contaminant degradation and power generation. However, their performance is still limited due to the inefficient light capture and poor charge transfer at ...
The quest for accurate and efficient Machine Learning (ML) models to predict complex molecular properties has driven the development of new quantum-inspired representations (QIR). This study introduces MODA (Molecular ...
CrFeCoNi high-entropy alloy (HEA) powder with an equimolar composition was produced via gas atomization and applied as a coating using the cold-spray technique. X-ray diffraction patterns were analyzed to characterize the ...
This in vitro study evaluated the shear bond strength (SBS) and adhesive remnant index (ARI) of orthodontic molar tubes bonded using conventional, hydrophilic, and self-etch adhesives under dry and saliva-contaminated ...
This work examines the electrochemical mineralization of metronidazole (MTZ) via the photoelectro-Fenton-like (PEF-like) process in a flow plant utilizing a filter-press electrolyzer with a Ti|Ti-Ru-Ir-oxides anode. The ...
Climate change is affecting water availability and the supply. This situation is particularly worrying in Mediterranean area countries, where droughts are becoming increasingly long and severe. Herein, a superabsorbent ...
The scientific evidence supporting airborne transmission of pathogens in closed spaces highlights the inefficiency of current air circulation and filtration technologies (e.g., HEPA filters, UV, ozone, ionization) in ...
The molecular mechanism of CO2 hydrogenation on a Ni(111) surface has been thoroughly investigated by means of periodic density functional theory calculations, including dispersion interactions, along with accurate kinetic ...
This work provides in-depth research on alkali-activated binder formulations, employing mechanically activatedkaolin (K-MA) as a substitute precursor for metakaolin (MK). The potential of K-MA to replace MK was evaluated ...
Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal ...
Finding appropriate photocatalysts for solar-driven water (H2O) splitting to generate hydrogen (H2) fuel is a challenging task, particularly when guided by conventional trial-and-error experimental methods. Here, density ...
GronOR is a program package for nonorthogonalconfiguration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. ...
The photoactive properties and effectiveness of a selected group of ten terminated MXenes—Sc2CT2, Y2CT2 (T = Cl, Br, S, and Se), Y2CI2 and Zr2CO2—has been deeply studied by means of density functional theory (DFT). Here ...
Layered hybrid organic-inorganic perovskites (LHOIPs) have gained specific attention in applications such as optoelectronics. However, from the thermal perspective, these materials present a high potential for thermal ...
Ordinary Portland cement (OPC) production significantly contributes to greenhouse gas emissions due to high resource consumption and CO2 output. It is therefore imperative to investigate alternative cements, such as magnesium ...
Renewable energies have surged worldwide, aiming to mitigate greenhouse gas emissions and reduce dependence on fossil fuels. Concentrated solar power (CSP) with thermal energy storage (TES) emerges as a viable alternative ...
Singlet oxygen (¹O₂) demonstrates great potential for selective wastewater detoxification, which raises the appeal to achieve a controllable, mild, and efficient generation of this reactive species for water decontamination. ...
Microplastic pollution has become a primary global concern in the 21st century. Recyclable magnetic particles with micro-nanostructures are considered an efficient and economical way to remove microplastics from water. In ...
Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), the two concurrent reactions for the electrolytic production of green H2, require low-cost and sustainable electrocatalysts for their scale-up, as for ...
The energetically most favorable chemical ordering of bimetallic nanoparticles can be characterized by combining global optimization algorithms and surrogate energy models. The latter approximate the energy of nanoalloys ...
