Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 81-100 of 213
In Search of Chiral Molecular Superconductors: κ-[(S,S)-DM-BEDT-TTF]2ClO4 Revisited
The relationship between chirality and superconductivity is an intriguing question. The two enantiomeric crystalline radical cation salts κ-[(S,S)-DM-BEDT-TTF]2ClO4 and κ-[(R,R)-DM-BEDT-TTF]2ClO4, showing κ-type arrangement ...
Rich Polymorphism of Layered NbS3
Layered group V transition-metal trichalcogenides are paradigmatic low-dimensional materials providing an ever increasing series of unusual properties. They are all based on the same basic building units, one-dimensional ...
Mixed-valence gold bis (diselenolene) complex turning metallic under pressure.
While oxidation of d8 anionic gold bis(dithiolene) complexes most often affords the corresponding neutral radical single-component conductor, an original gold bis(diselenolene) complex isolated as a Ph4P+ salt affords upon ...
Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model Case
Tetrathiafulvalenes (TTFs) are an appealing class of organic small molecules giving rise to some of the highest performing active materials reported for organic field effect transistors (OFETs). Because they can be easily ...
Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α‐polypeptide chains
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 ...
Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations
(1) Background: Main Protease (Mpro) is an attractive therapeutic target that acts in the replication and transcription of the SARS-CoV-2 coronavirus. Mpro is rich in residues exposed to protonation/deprotonation changes ...
Barnes Update Applied in the Gauss−Newton Method: An Improved Algorithm to Locate Bond Breaking Points
A mechanochemical reaction is a reaction induced by mechanical energy. A general accepted model for this type of reactions consists in a first order perturbation on the associated potential energy surface (PES) of the ...
Exploring nickel-catalyzed organochalcogen synthesis via cross-coupling of benzonitrile and alkyl chalcogenols with computational tools
The preparation of organochalcogens has increased in recent times due to their promising biological activity properties. This work studies the reaction mechanism of a nickel(0)-catalyzed cross-coupling between benzonitrile ...
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 ...
Challenges of modeling nanostructured materials for photocatalytic water splitting
Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will allow producing clean fuel for a sustainable life in the future. However, identifying the photocatalytic mechanisms by modeling ...
Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions
Collisions between potassium ions and neutral i-C3H7Br and i-C3H7OH, all in their electronic ground state, have been studied in the 0.10 10.00 eV center of mass (CM) collision energy range, using the radiofrequency-guided ...
Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver-Copper Oxide AgCuO2
The electronic structure of AgCuO2, and more specifically the possible charge delocalization and its implications for the transport properties, has been the object of debate. Here the problem is faced by means of ...
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 ...
Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based Topological search for suitable compositions
Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional ...
Electronic, structural, and optical properties of Y2WO6, a host material for inorganic phosphors
Optimization by first principles DFT-based electronic structure methods of the crystal structures for the five polymorphs of Y2WO6 reported in the literature yields results in good agreement with those determined experimentally ...
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 ...
Bioengineering fascicle-like skeletal muscle bioactuators via pluronic-assisted co-axial 3D bioprinting (PACA-3D)
Advances in 3D bioprinting have opened new possibilities for developing bioengineered muscle models that can mimic the architecture and function of native tissues. However, current bioengineering approaches do not fully ...
Energy transfer, structural and luminescent properties of the color tunable Phosphor Y2WO6:Sm3+
Inorganic phosphors based on monoclinic Y2WO6 doped with Sm3þ ions were prepared via conventional solid-state reactions at high temperature. A total of six samples were obtained with different Sm3þ concentrations (0e9%). ...
Enhancing Intramolecular Ferromagnetic Coupling in Tetrathiafulvalene-Nitronyl Nitroxide-Based Compounds through Spin Polarization Mechanism
Spin-polarized donor radicals based on tetrathiafulvalene (TTF) derivatives and nitronyl nitroxide (NN) radicals in which one- electron oxidation involves the HOMO instead of the SOMO are well known for exhibiting ...
