Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 41-60 of 213
A Cartesian encoding graph neural network for crystal structure property prediction: application to thermal ellipsoid estimation
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 ...
Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents
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 ...
On-surface magnetocaloric effect for a Van der Waals Gd(III) 2D MOF grown on Si
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 ...
A critical review over the removal of paracetamol (acetaminophen) from synthetic waters and real wastewaters by direct, hybrid catalytic, and sequential ozonation processes
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 ...
A Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.
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 ...
Donor-anion interactions in quarter-filled low-dimensional organic conductors
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 ...
Vibrational energy relaxation of a diatomic molecule in a superfluid helium nanodroplet: influence of the nanodroplet size, interaction energy and energy gap
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 ...
Prospective role of multicenter bonding for efficient and selective hydrogen transport
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 ...
Conducting chiral nickel(II) bis(dithiolene) complexes: structural and electron transport modulation with the charge and the number of stereogenic centres
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, ...
Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes
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 ...
Kondo Effect in a Neutral and Stable All Organic Radical Single Molecule Break Junction
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 ...
The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beams techniques and ab initio methods
Gas phase reactive collisions between lithium ions and i-C3H7X (X = Br, OH) molecules have been studied under single collision conditions in the center of mass (CM) 0.01-10.00 eV energy range using a radiofrequency-guided ...
A multifunctional Dysprosium-carboxylato 2D metallorganic framework
We report the microwave assisted synthesis of a bidimensional (2D) MOF of formula [Dy(MeCOO)(PhCOO)2 ]n (1) and its magnetically diluted analogue [La0.9 Dy0.1 (MeCOO)(PhCOO)2 ] (1 d). 1 is a 2D material with single-ion-magnet ...
Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
Zeolite-supported single-atom catalysts (SACs) have emerged as a novel class of cheap and tuneable catalysts that can exhibit high activity, selectivity and stability. In this work, we conduct an extensive screening by ...
Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 𝛿-Bi2O3
Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane waves plus local orbitals method were carried out to perform a comparative study on the structural and ...
Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide
Electrochemical production of H2O2 is more benign and affordable than the conventional route, yet its adoption requires the discovery of robust, cost-effective catalysts. DFT-based models lead to conspicuous breakthroughs ...
Modeling and subtleties of K-Ras and Calmodulin interaction
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 ...
Autochthonous peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors
Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Corona-Virus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred ...
Engineering Polar Oxynitrides: Hexagonal Perovskite BaWON2
Non-centrosymmetric polar compounds have important technological properties. Reported perovskite oxy- nitrides show centrosymmetric structures, and for some of them high permittivities have been observed and ascribed to ...
Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>
A complete first-principles bottom-up computational study of the magnetic properties of [Cu(pz)2](ClO4)2 is presented. A remarkable agreement is observed in the whole range of temperatures between simulated and experimental ...
