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 ...
Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems
<span style="color:black">Spin energetics is one of the biggest challenges associated with energy calculations for electronic structure methods. The energy differences of the spin states in spin-crossover compounds are ...
Metal-Organic Nanocapsules with Functionalized s-Heptazine Ligands
A metalloorganic capsule was synthesized where the ligand is a derivative of heptazine with three carboxylic groups that are coordinated to CuII cations, forming paddle-wheel motifs. Each nanocapsule is neutral, with 12 ...
Substrate-assisted mechanism for the degradation of n-glycans by a gut bacterial mannoside phosphorylase
The unknown human gut bacterium mannoside phosphorylase (UhgbMP) is involved in the metabolization of eukaryotic N-glycans lining the intestinal epithelium, a factor associated with the onset and symptoms of inflammatory ...
Revisiting the structure and properties of mid-valent monopentamethylcyclopentadienylchromium complexes
The structure and properties of half-sandwich chromium complexes derived from the dinuclear chloride compound [{CrCp*(μ-Cl)}2] (1) (Cp* = η5-C5Me5) are revisited. Complex 1 does not react with H2 and N2 but cleaves the ...
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 ...
A multifunctional Dysprosium-carboxylato 2D metallorganic framework
We report the microwave assisted synthesis of a bidimensional (2D) MOF of formula [Dy(MeCOO)(PhCOO)2 ]n (1) and its magnetically diluted analogue [La0.9 Dy0.1 (MeCOO)(PhCOO)2 ] (1 d). 1 is a 2D material with single-ion-magnet ...
Towards a theory of mechanochemistry. From the very beginnings
A core idea in the context of mechanochemistry is that applying an external tensile force along a reaction coordinate should enhance the chemical reaction of interest. Here, we analyze perturbed generic molecular structures: ...
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 ...
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed ...
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 ...
Modeling and subtleties of K-Ras and Calmodulin interaction
K-Ras, one of the most common small GTPases of the cell, still presents many riddles, despite the intense efforts to unveil its mysteries. Such is the case of its interaction with Calmodulin, a small acidic protein known ...
Modeling nitrogen recovery and water transport in gas-permeable membranes
This study presents a new modeling approach for nitrogen recovery in gas-permeable membrane (GPM) con- tactors, including both ammonia and water transport dynamics. A distinct feature of the model is its capacity to model ...
