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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.
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 ...
Identifying molecular structures from vibrational spectra is central to chemical analysis but remains challenging due to spectral ambiguity and the limitations of single-modality methods. While deep learning has advanced ...
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 ...
The unknown human gut bacterium mannoside phosphorylase (UhgbMP) is involved in the metabolization of eukaryotic N-glycans lining the intestinal epithelium, a factor associated with the onset and symptoms of inflammatory ...
The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed ...
A metalloorganic capsule was synthesized where the ligand is a derivative of heptazine with three carboxylic groups that are coordinated to CuII cations, forming paddle-wheel motifs. Each nanocapsule is neutral, with 12 ...
The structure and properties of half-sandwich chromium complexes derived from the dinuclear chloride compound [{CrCp*(μ-Cl)}2] (1) (Cp* = η5-C5Me5) are revisited. Complex 1 does not react with H2 and N2 but cleaves the ...
A core idea in the context of mechanochemistry is that applying an external tensile force along a reaction coordinate should enhance the chemical reaction of interest. Here, we analyze perturbed generic molecular structures: ...
Tetraphenylphosphonium salts of Co and Fe complexes with alkyl substituted, tert-butyl (tb) and isopropyl (dp), 2,3-thiophenedithiolate (α-tpdt) ligands, namely TPP[Co(α-tb-tpdt)2] (3), TPP2[Fe(α-tb-tpdt)2]2 (4a-b), ...
Nature has developed amazing supramolecular constructs to deliver outstanding charge transport capabilities using metalloporphyrin-based supramolecular stacks.1 Here we are incorporating simple, naturally inspired ...
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 ...
Different nano-engineered grazynes have been studied as possible membranes to separate methane (CH4) from carbon dioxide (CO2) by density functional theory (DFT) and molecular dynamics (MD) computational simulations. The ...
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 ...
