Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 1-20 of 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 ...
“On-The-Fly” Synthesis of Self-Supported LDH Hollow Structures Through Controlled Microfluidic Reaction-Diffusion Conditions
Layered double hydroxides (LDHs) are a class of functional materials that exhibit exceptional properties for diverse applications in areas such as heterogeneous catalysis, energy storage and conversion, and bio-medical ...
Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects
Both experimentally and theoretically, the MXene family has shown promising hydrogen evolution reaction (HER) capabilities. However, so far, the theoretical approach has been relying on the well-known thermodynamic descriptor, ...
Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged Biopolymers
A coarse-grained model of linear polyfunctional weak charged biopolymers was imple- mented, formed of different proportions of acid-base groups resembling the composition of humic substances. These substances are mainly ...
Effect of terminations on the hydrogen evolution reaction mechanism on Ti3C2 MXene
Two-dimensional (2D) MXene materials are proposed as high-efficiency hydrogen evolution reaction (HER) electrocatalysts. Most computational studies addressed the HER assuming a fully O-termination, even if as-synthesized ...
Understanding Kinetically Controlled Spin Transitions in Bistable Spin Crossover Materials
Spin crossover (SCO) materials can be kinetically trapped in a photo-excited metastable state in the so-called LIESST and reverse-LIESST processes. Under these conditions, SCO molecules are excellent light-responsive ...
Exploiting Reaction-Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF
Coordinationpolymers(CPs),includingmetal-organicframeworks(MOFs),are crystallinematerialswithpromisingapplicationsin electronics,magnetism,catalysis,andgas storage/separation.However,the mechanismsandpath-waysunderlyingt ...
The Periodic Table - A universal icon: Its birth 150 years ago, and its popularization through literature, art and music
This Essay projects the spark of genius of Mendeleev, whose efforts led to the effective formulation of the periodic table, which has placed the entire world of chemical matter on a palm. The periodic table gave rise to a ...
Computational Modeling of Transition Temperatures in Spin-Crossover Systems
A survey of different computational approaches to compute thermochemical properties and, in particular, transition temperatures (T1/2) in spin-crossover (SCO) systems is presented. Asides from the possibility of computing ...
Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
The Strongly-Constrained and Appropriately Normed (SCAN) functional has been tested towards the calculation of spin-state energy differences in a dataset of 20 spin-crossover (SCO) systems, ranging from d4 to d7. The results ...
Newton Trajectories for the tilted Frenkel‐Kontorova model
Newton trajectories are used for the Frenkel-Kontorova model of a finite chain with free-end bound- ary conditions. We optimise stationary structures, as well as barrier breakdown points for a critical tilting force were ...
Comment on: Exploring the potential energy landscape of the Thomson problem via Newton homotopies
We show that the Newton homotopy used in the paper [D. Mehta et al., J. Chem. Phys. 142, 194113 (2015)] is related to the Newton trajectory method. With the theory of the Newton trajectories at hand, we can sharpen some ...
