Institut de Química Teòrica i Computacional (IQTCUB): Enviaments recents
Ara mostrant els elements 61-80 de 213
Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine
We report a new theoretical approach to solve adiabatic quantum molecular dynamics halfway between wave function and trajectory-based methods. The evolution of a N- body nuclear wave function moving on a 3N-dimensional ...
Structural properties, Judd-Ofelt calculations, and near infrared to visible photon up-conversion in Er3+/Yb3+ doped BaTiO3 phosphors under excitation at 1500 nm
The structural and up-conversion properties of BaTiO3 phosphors doped with Er3+/Yb3+ have been studied. All phases were synthesized using the sol-gel process and characterized by X-ray powder diffraction (PXRD), Raman ...
Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions
In this study, the effect of nitrogen substitution in wolframite-type ScTaO4 was investigated using density- functional theory calculations. First, structural and mechanical properties, as well as the dynamical stability ...
Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes
Nanoporous materials have the potential to be used as molecular sieves to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the ...
The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activity
The conversion of CO2 into methanol catalyzed by β-Mo2C and Cu/β-Mo2C surfaces has been investigated by means of a combined experimental and theoretical study. Experiments have shown the direct activation and dissociation ...
Molecular dynamics simulations of an alfa-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest beta-sheet intermediate states of fibrillation
For the discovery of treatments against synucleinopathies, it is necessary to unravel and fully understand the mechanism of fibrillation of proteins involved. Among them, a-synuclein (aS) plays a key role in the development ...
Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism
Molecule-based magnetism is a solid-state property that results from the microscopic interaction between magnetic centres or radicals. The observed magnetic response is due to unpaired electrons whose coupling leads to a ...
Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides
Apoptosis is a key procedure for all cells. Understanding this process and its regulation has been a subject of study in the last decades. Bcl-2 family of proteins are involved in the regulation of the apoptosis through ...
Identification of Potential Small Molecule Binding Pockets in p38 alpha MAP Kinase
Given the essential role played by protein kinases in regulating cellular pathways, their dysregulation can result in the onset and/or progression of various human diseases. Structural analysis of diverse protein kinases ...
The template effect of a SiF62- guest drives the formation of a heteroleptic Fe(II) coordination helicate
The anion SiF62− exerts a strong template effect, driving the exclusive assembly of two different bispyridylpyrazolyl ligands into a triple stranded Fe(II) dinuclear heteroleptic helicate, engendering a new class within ...
Field-Induced Slow Relaxation of the Magnetization in Two Families of [MIILnIII] Complexes
A family of discrete dinuclear complexes [MIILnIII] (M = Cu, Ni and Ln = Ce, Gd, Tb, Dy, Er, Yb) has been synthesized from the use of the compartmental Schiff base ligand H4L (3,3′-((1E,1′E)-(ethane-1,2-diylbis- (azan ...
Electric fields as actuators in unimolecular contacts
Single-molecule detection is essential for investigating individual molecules and (electro)chemical processes at the molecular level. Often, interrogation of individual molecules is achieved by fixating them in nanogaps ...
Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the ...
Intermolecular Resonance Correlates Electron Pairs Down a Supermolecular Chain:Antiferromagnetism in K‐Doped p‐Terphenyl
Recent interest in potassium-doped p-terphenyl has been fueled by reports of superconductivity at Tc values surprisingly high for organic compounds. Despite these interesting properties, studies of the structure−function ...
CO oxidation activity of Pt/CeO2 catalysts below 0ºC: Platinum loading effects
Reducing the operating temperature of oxidation catalysts is important for designing energy efficient processes, extending catalyst lifetime, and abating pollutants, especially in cold climates. Herein, high CO oxidation ...
One-pot organocatalyzed synthesis of tricyclic indolizines
Indolizines and their saturated derivatives are important structural motifs present in several biologically active compounds of both natural and synthetic origin. We describe herein a one-pot approach for the synthesis of ...
Glycine Residue Twists HOMO¿HOMO Interactions in a Molecular Conductor
We report on radical cation salts of EDT-TTF cores bearing a glycine residue with hydrogenosulfate, [HSO4−], or the amphoteric para- carboxybenzenesulfonate, [HO2C-C6H4-SO3−]. In (EDT-TTF-CO-NHCH2-CO2H)2+[HSO4−], orthogonal ...
Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory
The synthesis and properties of stoichiometric, reduced, and Co-doped In2O3 are described in the light of several experimental techniques, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), ultraviolet ...
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 ...
