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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 ...
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, ...
A coarse-grained model of linear polyfunctional weak charged biopolymers was imple- mented, formed of different proportions of acid-base groups resembling the composition of humic substances. These substances are mainly ...
Two-dimensional (2D) MXene materials are proposed as high-efficiency hydrogen evolution reaction (HER) electrocatalysts. Most computational studies addressed the HER assuming a fully O-termination, even if as-synthesized ...
Spin crossover (SCO) materials can be kinetically trapped in a photo-excited metastable state in the so-called LIESST and reverse-LIESST processes. Under these conditions, SCO molecules are excellent light-responsive ...
Coordinationpolymers(CPs),includingmetal-organicframeworks(MOFs),are crystallinematerialswithpromisingapplicationsin electronics,magnetism,catalysis,andgas storage/separation.However,the mechanismsandpath-waysunderlyingt ...
This Essay projects the spark of genius of Mendeleev, whose efforts led to the effective formulation of the periodic table, which has placed the entire world of chemical matter on a palm. The periodic table gave rise to a ...
A survey of different computational approaches to compute thermochemical properties and, in particular, transition temperatures (T1/2) in spin-crossover (SCO) systems is presented. Asides from the possibility of computing ...
The Strongly-Constrained and Appropriately Normed (SCAN) functional has been tested towards the calculation of spin-state energy differences in a dataset of 20 spin-crossover (SCO) systems, ranging from d4 to d7. The results ...
Newton trajectories are used for the Frenkel-Kontorova model of a finite chain with free-end bound- ary conditions. We optimise stationary structures, as well as barrier breakdown points for a critical tilting force were ...
We show that the Newton homotopy used in the paper [D. Mehta et al., J. Chem. Phys. 142, 194113 (2015)] is related to the Newton trajectory method. With the theory of the Newton trajectories at hand, we can sharpen some ...
