Institut de Química Teòrica i Computacional (IQTCUB): Envíos recientes
Mostrando ítems 101-120 de 213
X‐ray Detectors With Ultrahigh Sensitivity Employing High Performance Transistors Based on a Fully Organic Small Molecule Semiconductor/Polymer Blend Active Layer
The implementation of organic semiconductor (OSC) materials in X-ray detec tors provides exciting new opportunities for developing a new generation of biocompatible devices with high potential for the fabrication of sensitive ...
Evaluation of novel platinum(II) based AIE compound-encapsulated mesoporous silica nanoparticles for cancer theranostic application
Advanced biomedical research has established that cancer is a multifactorial disorder which is highly heterogeneous in nature and responds differently to different treatment modalities, due to which constant monitoring of ...
States of Pt/CeO2 catalysts for CO oxidation below room temperature.
CO molecules can be efficiently oxidized over Pt/CeO2 catalysts, but the stability and reactivity of different states of Pt in the catalysts are still unclear. Here we combine experimental and computational methods to ...
How does thickness affect magnetic coupling in Ti-based MXenes
The magnetic nature of Ti2C, Ti3C2, and Ti4C3 MXenes is determined from periodic calculations within density functional theory and using the generalized gradient approximation based PBE functional, the PBE0 and HSE06 ...
MXgap: A MXene Learning Tool for Bandgap Prediction
The increasing demand for clean and renewable energy has intensified the exploration of advanced materials for efficient photocatalysis, particularly for water splitting applications. Among these materials, MXenes, a family ...
Stability of oxidized states of free-standing and ceria-supported PtOx particles
Nanostructured materials based on CeO2 and Pt play a fundamental role in catalyst design. However, their characterization is often challenging due to their structural complexity and the tendency of these materials to change ...
Analysis of the acting forces in a theory of catalysis and mechanochemistry
The theoretical description of a chemical process resulting from the application of mechanical or catalytical stress to a molecule is performed by the generation of an effective potential energy surface (PES). Changes for ...
Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models
C-Doping of titania nanoparticles is analyzed by using all-electron density functional theory-based calculations considering the (TiO2)84 nanoparticle as a realistic representative of nanoparticles in the scalable regime. ...
Tracing the sources of the different magnetic behavior in the two phases of the bistable (BDTA)2[Co(mnt)2] compound
A complete computational study of the magnetic properties of the two known phases of the bistable (BDTA)2[Co(mnt)2] compound is presented. The origin of their different magnetic properties can be traced to a variation in ...
Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Small-polaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networks
The mixed-valence FeIIFeIII 2D coordination polymer formulated as [TAG][FeIIFeIII(ClCNAn)3]·(solvate) 1 (TAG = tris(amino)-guanidinium, ClCNAn2− = chlorocyanoanilate dianionic ligand) crystallized in the polar trigonal ...
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 ...
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 ...
Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation
An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical ...
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 ...
Cluster Beam Study of (MgSiO3)+-Based Monomeric Silicate Species and Their Interaction with Oxygen: Implications for Interstellar Astrochemistry
Silicates are ubiquitously found as small dust grains throughout the universe. These particles are frequently subject to high-energy processes and subsequent condensation in the interstellar medium (ISM), where they are ...
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 ...
Magnetic and electronic properties of KMn1-xMxBi (M = Cu, Mg, Zn) solid solutions
Materials displaying antiferromagnetic exchange interactions are promising for spintronic applications. The ability to control exchange interactions and electronic properties of antiferromagnetic materials is key in this ...
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 ...
Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case
We use a total energy difference approach to explore the ability of various density functional theory based methods in accounting for the differential effect of static electron correlation on the C(1s) and O(1s) core level ...
