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.
Forecasting experimental chemical shifts of organic compounds is a long-standing challenge in organic chemistry. Recent advances in machine learning (ML) have led to routines that surpass the accuracy of ab initio Density ...
Time-optimal control holds promise across the full spectrum of quantum technologies, where the rapid generation of unitary gates and state transformations is crucial to mitigate decoherence effects. In practical scenarios, ...
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 ...
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 ...
Fluoroalcohols are a class of organic compounds containing one or more fluorine atoms together with an alcohol group in their molecular structure. These fluorinated species have a wide range of applications due to their ...
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 ...
Kinetic studies are vital for gathering mechanistic insights into heterogeneously catalyzed hydrogenation of unsaturated organic compounds (olefins), where the Horiuti–Polanyi mechanism is ubiquitous on metal catalysts. ...
3D printing has emerged as a transformative technology in several manufacturing processes, being of particular interest in biomedical research for allowing the creation of 3D structures that mimic native tissues. The process ...
Cholesterol is a fat-like substance with a pivotal physiological relevance in humans, and its homeostasis is tightly regulated by various cellular processes, including the import in the small intestine and the reabsorption ...
Layered double hydroxides (LDHs) are a class of functional materials that exhibit exceptional properties for diverse applications in areas such as heterogeneous catalysis, energy storage and conversion, and bio-medical ...
A family of neutral isocyanide monoazo AuI complexes [AuCl(iso-Ph)], [Au(C6F5)(iso-Ph)] and [Au(C[triple bond, length as m-dash]Cpy)(iso-Ph)] (iso-Ph being CN–C6H4–N[double bond, length as m-dash]N–Ph) and a closely related ...
A modified lysine residue containing an environment-sensitive moiety was prepared through a straightforward synthesis, and its fluorescent properties were examined. The new fluorescent sensor, DMN-BocK, can monitor amyloid ...
Interatomic processes play a crucial role in weakly bound complexes exposed to ionizing radiation; therefore, gaining a thorough understanding of their efficiency is of fundamental importance. Here, we directly measure the ...
This study presents a new modeling approach for nitrogen recovery in gas-permeable membrane (GPM) con- tactors, including both ammonia and water transport dynamics. A distinct feature of the model is its capacity to model ...
K-Ras, one of the most common small GTPases of the cell, still presents many riddles, despite the intense efforts to unveil its mysteries. Such is the case of its interaction with Calmodulin, a small acidic protein known ...
Quantitative models of light harvesting in photosynthetic antenna complexes depend sensitively on the challenging determination of the relative site energies of the pigments. Here we analyze the basis of the light harvesting ...
Background: Phosphoenolpyruvate carboxykinase (PEPCK) catalyzes the decarboxylation of oxaloacetate to phosphoenolpyruvate. The mitochondrial isozyme, PEPCK-M is highly expressed in cancer cells, where it plays a role in ...
Both experimentally and theoretically, the MXene family has shown promising hydrogen evolution reaction (HER) capabilities. However, so far, the theoretical approach has been relying on the well-known thermodynamic descriptor, ...
The increasing demand for clean and renewable energy has intensified the exploration of advanced materials for efficient photocatalysis, particularly for water splitting applications. Among these materials, MXenes, a family ...
The temporal evolution at the catalyst surface is a result of an intricate interplay between all involved microscopic events such as adsorption, desorption, diffusion, and bond breaking/formation steps, and the interaction ...
