Institut de Química Teòrica i Computacional (IQTCUB): Envíos recientes
Mostrando ítems 1-20 de 213
Transfer learning based on atomic feature extraction for the prediction of experimental <sup>13</sup>C chemical shifts
Forecasting experimental chemical shifts of organic compounds is a long-standing challenge in organic chemistry. Recent advances in machine learning (ML) have led to routines that surpass the accuracy of ab initio Density ...
Time-optimal control of a solid-state spin amidst dynamical quantum wind
Time-optimal control holds promise across the full spectrum of quantum technologies, where the rapid generation of unitary gates and state transformations is crucial to mitigate decoherence effects. In practical scenarios, ...
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments
Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal ...
Exploring the photoactive properties of promising MXenes for water splitting
The photoactive properties and effectiveness of a selected group of ten terminated MXenes—Sc2CT2, Y2CT2 (T = Cl, Br, S, and Se), Y2CI2 and Zr2CO2—has been deeply studied by means of density functional theory (DFT). Here ...
Computational Study of a Copper-Catalyzed Synthesis of Fluoroalcohols from Alkylboranes and Ketones
Fluoroalcohols are a class of organic compounds containing one or more fluorine atoms together with an alcohol group in their molecular structure. These fluorinated species have a wide range of applications due to their ...
Determining the chemical ordering in nanoalloys by considering atomic coordination types
The energetically most favorable chemical ordering of bimetallic nanoparticles can be characterized by combining global optimization algorithms and surrogate energy models. The latter approximate the energy of nanoalloys ...
Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen Addition
Kinetic studies are vital for gathering mechanistic insights into heterogeneously catalyzed hydrogenation of unsaturated organic compounds (olefins), where the Horiuti–Polanyi mechanism is ubiquitous on metal catalysts. ...
Ferrofluid-based bioink for 3d printed skeletal muscle tissues with enhanced force and magnetic response
3D printing has emerged as a transformative technology in several manufacturing processes, being of particular interest in biomedical research for allowing the creation of 3D structures that mimic native tissues. The process ...
Binding of cholesterol to the N-terminal domain of the NPC1L1 transporter: Analysis of the epimerization-related binding selectivity and loop mutations
Cholesterol is a fat-like substance with a pivotal physiological relevance in humans, and its homeostasis is tightly regulated by various cellular processes, including the import in the small intestine and the reabsorption ...
Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
Bimetallic alloys are actively investigated as promising new materials for catalytic and other energy-related applications. However, the stable arrangements of the two metals in prevailing nanostructured systems, which ...
MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers
A high-throughput analysis based on density functional simulations underscores the viable epitaxial growth of MXenes by alternating nitrogen and metal adlayers. This is supported by an exhaustive analysis of a number of ...
Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods
Fe(III) complexes are receiving ever-increasing attention as spin crossover (SCO) systems because they are usually air stable, as opposed to Fe(II) complexes, which are prone to oxidation. Here, we present the first ...
Low temperature structures and magnetic interactions in the organic-based ferromagnetic and metamagnetic polymorphs of decamethylferrocenium 7,7,8,8-tetracyano- p-quinodimethanide, [FeCp*2]¿+[TCNQ]¿−
To identify the genesis of the differing magnetic behaviors for the ferro- (FO) and metamagnetic (MM) polymorphs of [FeCp*2][TCNQ] (Cp* = pentamethylcyclopentadienide; TCNQ = 7,7,8,8-tetracyano-p-quinodimethane) the low ...
Molecular Approach to Alkali-Metal Encapsulation by a Prussian Blue Analogue FeII/CoIII Cube in Aqueous Solution: A Kineticomechanistic Exchange Study
The preparation of a series of alkali-metal inclusion complexes of the molecular cube [{CoIII(Me3-tacn)}4{FeII(CN)6}4]4- (Me3-tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane), a mixed-valent Prussian Blue analogue bearing ...
Tuning Single-Molecule Conductance in Metalloporphyrin-based Wires via Supramolecular Interactions
Supramolecular wires are created in a confined nanoscale junction by using metalloporphyrin coordination chemistry in a similar fashion to that found in bacteria nanowires. Slight chemical changes in the axial ligands and ...
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical ...
Fragment Dissolved molecular dynamics: A systematic and efficient method to locate binding sites.
Fragment-based drug discovery (FBDD) has been popular in the last decade, but some drawbacks, such as protein denaturation or ligand aggregation, have not yet clearly overcome in the framework of biomolecular simulations. ...
Building a molecular PrussianBlueAnalogue FeII/CoIII cube around a Cs+ ion; a preferred, tight, robust, water soluble, and kinetically inert encapsulator
The preparation of a caesium inclusion complex of the molecular cube [{CoIII(Me3-tacn)}4{FeII(CN)6}4]}]4–, a mixed valent molecular Prussian Blue Analogue bearing bridging cyanido ligands, has been achieved by following a ...
An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis
The reaction path of a mechanically induced chemical transformation changes under stress. It is well established that the force-induced structural changes of minima and saddle points, i.e., the movement of the stationary ...
Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations
In general, peptides do not exhibit a well-defined conformational profile in solution. However, despite the experimental blurred picture associated with their structure, compelling spectroscopic evidence shows that peptides ...
