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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.
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 ...
In the diffraction resolution of crystal structures, thermal ellipsoids are a critical parameter that is usually more difficult to determine than atomic positions. These ellipsoids are quantified through Anisotropic ...
A 1 : 1 metallic charge-transfer salt is obtained by cosublimation of (Z,E)-(SMe)2Me2TTF and TCNQ. X-ray diffraction studies confirm the formation of segregated stacks comprising donor and acceptor molecules in ...
Gd complexes have been studied as magnetic coolants due to their large magneto-caloric effect. In this work we present a Gd 2D metal–organic framework (MOF) of formula [Gd(MeCOO)(PhCOO)2] (1). We characterize the magnetic ...
Paracetamol (PCT) or acetaminophen is a widely prescribed drug to treat fever and mild to moderate pain. The PCT uptake by animals and humans is not complete, being excreted through their urine to contaminate the aquatic/natural ...
In this work, we explore the series of diradical(oid)s based on 2,2′-(5,11-dihydroindolo[3,2-b]carbazole-3,9-diyl)-dimalononitrile (further referred to as PH). Hydrogen atoms in the central benzenoid (CB) ring of PH are ...
Anions have often been considered to act essentially as electron donors or acceptors in molecular conductors. However there is now growing evidence that they play an essential role in directing the structural and hence ...
The influence of the nanodroplet size, molecule-helium interaction potential energy and ν = 1 − ν = 0 vibrational energy gap on the vibrational energy relaxation (VER) of a diatomic molecule (X2) in a superfluid helium ...
Multicenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center ...
Nickel(II) bis(dithiolene) complexes can provide crystalline conducting materials either in their monoanionic or neutral forms. Here we show that the use of chiral dithiolene ligands with one or two stereogenic centres, ...
The first examples of chiral single component conductors are reported. Both (S,S) and (R,R) enantiomers of 5,6-dimethy1-5,6-dihydro-1,4-dithiin-2,3-dithiolate (dm=dddt) ligand have been used to prepare anionic metal ...
Organic radicals are neutral, purely organic molecules exhibiting an intrinsic magnetic moment due to the presence of an unpaired electron in the molecule in its ground state. This property, added to the low spin-orbit ...
