Institut de Química Teòrica i Computacional (IQTCUB): Enviaments recents
Ara mostrant els elements 201-213 de 213
The Role of Undercoordinated Sites on Zinc Electrodes for CO2 Reduction to CO
The electrochemical CO2 reduction reaction (CO2RR) using renewable energies is a promising route toward global carbon neutrality. Recently, the use of copper catalysts and CO feedstocks, instead of CO2, has been shown to ...
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
This theoretical work presents the electronic and magnetic properties of Cr doped SrFe12O19 using first-principles calculations based on density functional theory. An improvement in the magnetic properties of SrFe12O19 is ...
AgPd, AuPd, and AuPt nanoalloys with Ag- or Au-rich compositions: Modeling chemical ordering and optical properties
Bimetallic nanoparticles have a myriad of technological applications, but investigations of their chemical and physical properties are precluded due to their structural complexity. Here, the chemical ordering and optical ...
Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1
In the present work, the interactions of the novel kinase inhibitors BI-2536, Volasetib (BI-6727) and Ro-3280 with the pharmacological target PLK1 have been studied by fluorescence spectroscopy and molecular dynamics ...
Charting the Atomic C Interaction with Transition Metal Surfaces
Carbon interaction with transition metal (TM) surfaces is a relevant topic in heterogeneous catalysis, either for its poisoning capability, for the recently attributed promoter role when incorporated in the subsurface, or ...
Disclosing the Ligand- and Solvent-Induced Changes on the Spin Transition and Optical Properties of Fe(II)-Indazolylpyridine Complexes
The family of the spin crossover (SCO) compounds based on the 1-bpp unit has furnished striking examples of how subtle changes in the crystal packing have important consequences in their spin transition. Small modifications ...
An Unusual His/Asp Dyad Operates Catalysis in Agar-Degrading Glycosidases
Agarose motifs, found in agars present in the cell walls of red algae, consist of alternating units of d-galactose (G) and α-3,6-anhydro-l-galactose (LA). Glycoside hydrolases from family 117 (GH117) cleave the terminal ...
Pathway to Polyradicals: A Planar and Fully π-Conjugated Organic Tetraradical(oid)
In this work, we provide a general strategy to stabilize the ground state of polyradical(oid)s and make higher spin states thermally accessible. As a proof of concept, we propose to merge two planar fully π-conjugated ...
Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models
Oxidized nitrogen species can pollute both the atmosphere (1−3) and water bodies. (4−6) Their concentrations are worryingly increasing because of anthropogenic activities such as the combustion of fossil fuels and intensive ...
An Extension of the Stern–Volmer Equation for Thermally Activated Delayed Fluorescence (TADF) Photocatalysts
Fluorescence quenching experiments are essential mechanistic tools in photoredox catalysis, allowing one to elucidate the first step in the catalytic cycle that occurs after photon absorption. Thermally activated delayed ...
New trimethoprim-like molecules: bacteriological evaluation and insights into their action
This work reports a detailed characterization of the antimicrobial profile of two trimethoprim-like molecules (compounds 1a and 1b) identified in previous studies. Both molecules displayed remarkable antimicrobial activity, ...
Pharmacology and preclinical validation of a novel anticancer compound targeting PEPCK-M
Background: Phosphoenolpyruvate carboxykinase (PEPCK) catalyzes the decarboxylation of oxaloacetate to phosphoenolpyruvate. The mitochondrial isozyme, PEPCK-M is highly expressed in cancer cells, where it plays a role in ...
“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 ...
