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Artículo
Efficient Electron Hopping Transport through Azurin-Based Junctions
(American Chemical Society, 2023-12-07)
Weconducteda theoreticalstudyofelectrontransportthroughjunctionsoftheblue-copperazurinfromPseudomonasaeruginosa.Wefoundthatsingle-sitehoppingcanleadtoeitherhigherorlowercurrentvaluescomparedtofullycoherenttransport.Thisd ...
Artículo
Nuclear Physics in the Era of Quantum Computing andQuantum Machine Learning
(Wiley, 2024-05)
In this paper, the application of quantum simulations and quantum machine learning is explored to solve problems in low-energy nuclear physics. The use of quantum computing to address nuclear physics problems is still in ...
Artículo
Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites
(American Chemical Society, 2024-04-18)
Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid ...
Artículo
Functionalized Biochars as Supports for Ru/C Catalysts: Tunable and Efficient Materials for γ-Valerolactone Production
(MDPI, 2023)
Cotton stalks-based biochars were prepared and used to synthetize Ru-supported catalysts for selective production of γ-valerolactone from levulinic acid in aqueous media. Different biochars’ pre-treatments (HNO3, ZnCl2, ...
Artículo
Molecular identification from AFM images using the IUPAC nomenclature and attribute multimodal recurrent neural networks
(American Chemical Society, 2023-05-01)
Spectroscopic methods─like nuclear magnetic resonance, mass spectrometry, X-ray diffraction, and UV/visible spectroscopies─applied to molecular ensembles have so far been the workhorse for molecular identification. Here, ...
Artículo
Using a computationally driven screening to enhance magnetocaloric effect of metal monoborides
(IOP Publishing, 2023-05-02)
In most cases, substitution studies that aim to optimize magnetic properties are performed at the magnetic atomic site. However, in the case of MnB, magnetic substitutions at the Mn site significantly decrease the once ...
Artículo
A Multitarget Approach against Neuroinflammation: Alkyl Substituted Coumarins as Inhibitors of Enzymes Involved in Neurodegeneration
(MDPI, 2023-11-25)
Neurodegenerative disorders (NDs) include a large range of diseases characterized by neural dysfunction with a multifactorial etiology. The most common NDs are Alzheimer’s disease and Parkinson’s disease, in which ...
Artículo
Important Role of NH-Carbazole in Aryl Amination Reactions Catalyzed by 2-Aminobiphenyl Palladacycles
(American Chemical Society, 2023)
2-Aminobiphenyl palladacycles are among the most successful precatalysts for Pd-catalyzed cross-coupling reactions, including aryl amination. However, the role of NH-carbazole, a byproduct of precatalyst activation, remains ...
Artículo
Ligand Postsynthetic Functionalization with Fluorinated Boranes and Implications in Hydrogenation Catalysis
(American Chemical Society, 2023)
The incorporation of boron functionalities into transition-metal catalysts has become a promising strategy to improve catalytic performance, although their synthesis typically entails the preparation of sophisticated ...
Artículo
Influence of Long-Term CaO Storage Conditions on the Calcium Looping Thermochemical Reactivity
(American Chemical Society, 2023)
Long-term storage capability is often claimed as one of the distinct advantages of the calcium looping process as a potential thermochemical energy storage system for integration into solar power plants. However, the ...