Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 181-200 of 213
Nanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles.
Here we show, combining CO stripping voltammograms on different PtCu nanoparticle (NP) low-temperature fuel cell electrocatalysts and density functional calculations, that surface chemical ordering and the presence of ...
Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes
The accuracy of post-B3LYP functionals is analyzed using an open-shell database of Cu(II) dinuclear complexes with well-defined experimental values of the magnetic coupling constants. This database provides a sound open-shell ...
Unveiling the synergy between surface terminations and Boron configuration in Boron-based Ti3C2 MXenes electrocatalysts for Nitrogen reduction reaction
The performance of B-containing Ti3C2 MXenes as catalysts for the nitrogen reduction reaction (NRR) is scrutinized using density functional theory methods on realistic models and accounting for working conditions. The ...
Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
Understanding the relationship between structural properties and the character of the charged carriers in photoactive TiO2 nanoparticles is fundamental to improving their photocatalytic activity. Transient absorption ...
A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis
Computational models of adsorption at metal surfaces are often based on DFT and make use of the generalized gradient approximation. This likely implies the presence of sizable errors in the gas-phase energetics. Here, we ...
A Multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors
AIM: Rescoring of docking-binding poses can significantly improve molecular docking results. Our aim was to evaluate postprocessing docking protocols in order to determine the most suitable methodology for the study of the ...
Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes
We present a computational study of a reduced potential energy surface (PES) to describe enantiomerization and internal rotation in three triptycyl-n-helicene molecules, centering the discussion on the issue of a proper ...
Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
Transition metal carbides are increasingly used as catalysts for the transformation of CO<sub>2</sub> into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring ...
Combinatorial k-means clustering as a machine learning tool applied to diabetes mellitus type 2
A new original procedure based on k-means clustering is designed to find the most appropriate clinical variables able to efficiently separate into groups similar patients diagnosed with diabetes mellitus type 2 (DMT2) and ...
Efficient Routes for the Preparation of Urazole Radical Self-Assembled Monolayers on Gold Surfaces
The functionalization of substrates with radical species has been shown to be a promising strategy to confer novel physical and chemical properties to a surface. Urazole radicals are persistent nitrogen-centered radicals ...
Fine-tuning of the spin-crossover properties of Fe(III) complexes via ligand design
Exploring the chemical space of a given ligand aiming to modulate its ligand field strength is a versatile strategy for the fine-tuning of physical properties such as the transition temperature (T1/2) of spin- crossover ...
Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles
Metal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution ...
Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review
MXenes, two-dimensional (2D) transition-metal carbides and nitrides with diverse compositions and structures, have attracted notable attention due to their potential as promising alternatives to the conventional Pt-group ...
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, ...
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 ...
Weak localization competes with the quantum oscillations in a natural electronic superlattice: the case of Na1.5(PO2)4(WO3)20
We report an investigation of the combined structural and electronic properties of the bronze Na1.5 (PO2 )4 (WO3 )20 . Its low-dimensional structure and possible large reconstruction of the Fermi surface due to charge ...
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 the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory
The goal of the present study was to ascertain the differential performance of a long molecular dynamics trajectory versus several shorter ones starting from different points in the phase space and covering the same sampling ...
Limitations of free energy diagrams to predict the catalytic activity: the reverse water gas shift reaction catalyzed by Ni/TiC
The temporal evolution at the catalyst surface is a result of an intricate interplay between all involved microscopic events such as adsorption, desorption, diffusion, and bond breaking/formation steps, and the interaction ...
