Automated Machine Learning of Interfacial Interaction Descriptors and Energies in Metal-Catalyzed N and CO Reduction Reactions.

The applications of machine learning (ML) in complex interfacial interactions are hindered by the time-consuming process of manual feature selection and model construction. An automated ML program was implemented with four subsequent steps: data distribution analysis, dimensionality reduction and clustering, feature selection, and model optimization. Without the need of manual intervention, the descriptors of metal charge variance (Δ) and electronegativity of substrate (χ) and metal (δχ) were raised up with good performance in predicting electrochemical reaction energies for both nitrogen reduction reaction (NRR) and CO reduction reaction (CORR) on metal-zeolites and MoS surfaces.

Eu-Doped TiO Coatings One-Step Preparation Enhance Macrophage Polarization and Osseointegration of Implants.

The controllable regulation of immune and osteogenic processes plays a critical role in the modification of biocompatible materials for tissue regeneration. In this study, titanium dioxide-europium coatings (MAO/Eu) were prepared on the surface of a titanium alloy (Ti-6Al-4V) a one-step process combining microarc oxidation (MAO) and doping. The incorporation of Eu significantly improved the hydrophilic and mechanical properties of the TiO coatings without altering their morphology.

N-Alkylation of 1,2,3-Triazoles with Ethers under Thermodynamical Control.

Herein, a relay strategy incorporating oxidative cross dehydrogenative coupling (CDC) and N- to N-isomerization is disclosed for the formal N-selective alkylation of triazoles with ethers under thermodynamic control conditions. By taking advantage of the different thermodynamical stabilities of N- and N-alkylated triazoles (3.65 kcal/mol), the initially formed N-isomers can be converted into their more stable N-isomers when reaching thermodynamic equilibrium.

Encapsulation of perovskite quantum dots in CAU-17 organic frameworks for stable photocatalysis.

In this study, MAPbBr was encapsulated within a porous metal-organic framework (CAU-17) ligand-assisted reprecipitation, which enhanced the perovskite's photocatalytic stability. This encapsulation approach not only stabilises the photocatalytic performance of MAPbBr but also enables further enhancement of its catalytic efficiency through halogen anion group modification. Results from various characterisation demonstrate that the CAU-17/MAPbBrCl composites possess excellent properties, achieving a tetracycline degradation efficiency of up to 92%.

A backtracking heuristic algorithm for two-dimensional strip packing with rotation.

A backtracking heuristic algorithm (BHA) was proposed for a two-dimensional rectangular strip packing problem with rotations and without guillotine cutting, which has many applications. An improved fitness strategy was used to select the fittest rectangle to be packed on a strip with a certain height. Next, a backtracking constructive heuristic was repeatedly used at a higher height until all the rectangles were packed.

Effect of Gadolinium Doping on the Optical and Magnetic Properties of Red-Emitting Dual-Mode Carbon Dot-Based Probes for Magnetic Resonance Imaging.

Bioimaging probes based on carbon dots (CDs) can become a useful replacement for existing commercial probes, benefiting clinical diagnostics. While the development of dual-mode CD-based probes for magnetic resonance imaging (MRI), which provides the ability for photoluminescence (PL) detection at the same time, is ongoing, several challenges have to be addressed. First, most of the CD-based probes still emit at shorter wavelengths (blue/green spectral range), which is harmful to biological objects or have very low PL intensity in the biological window of tissue transparency (red/near-infrared spectral range).

Arginase 1 genetic variation is associated with the risk of vascular complications in type 2 diabetes.

Objective: This study aims to explore the association between arginase 1 (ARG1) genetic variation and susceptibility to type 2 diabetes (T2DM) vascular complications, a primary cause of morbidity and mortality in diabetics.

Methods: ARG1, a risk gene for cardiovascular disease, was identified from GEO datasets GSE22255 and GSE58294. The ENCODE database identified four candidate single-nucleotide polymorphism (SNP) loci.

Carbon dots derived from organic drug molecules with improved therapeutic effects and new functions.

Carbon dots (CDs) are new types of fluorescent nanomaterials with particle diameters of 1∼10 nm and have excellent photoluminescence (PL) properties, good biocompatibility, simple preparation methods and numerous raw materials; consequently, they are promising in the biomedical field. In recent years, to overcome drug resistance and toxic side effects of traditional organic drugs, the synthesis of CDs from drug molecules has become an effective strategy, which produces CDs with the same therapeutic effects as the raw drugs and even possessing new properties. At present, many CDs derived from organic drugs have been developed, which can be classified according to their sources such as antibiotics, anti-inflammatory drugs, and guanidine drugs.

Nanostructured Quasiplanar Heterointerface for a Highly Stable and Ultrafast Switching Flexible Inorganic Electrochromic Smart Window.

Electrochromic (EC) technology can adjust optical properties under electrical stimulation with broad applications in smart windows, displays, and camouflage. However, significant challenges remain in developing inorganic EC films with high durability, rapid response, and mechanical flexibility due to intrinsic brittleness and dense microstructure. Herein, a nanostructured quasiplanar heterointerface (Q-PHI) is first introduced into the electrode/EC interlayer to realize a robust, ultrafast switching tungsten trioxide (WO) EC film.

Organic Micropollutants in Waterways of a Large-Scale Water Diversion Project: Insights from Nontarget Screening and "Community" Analysis.

Large-scale water diversion projects are essential for meeting the needs of water-stressed regions, necessitating an evaluation of their impact on water quality and aquatic ecosystems. This study provides the first snapshots of organic micropollutants (OMPs) along the 1466 km Eastern Route of China's South-to-North Water Diversion Project. Using nontarget analysis with ultrahigh-performance liquid chromatography and high-resolution mass spectrometry, we identified and quantified 357 OMPs from water samples collected during the water diversion period (WDP) and the nonwater diversion period (NWDP).

Fluorine-Free Nanofiber/Network Membranes with Interconnected Tortuous Channels for High-Performance Liquid-Repellency and Breathability.

The excessive use of fluoride in fibrous membranes poses significant bioaccumulative threats to the environment and human health. However, most existing membranes used in protective clothing and desalination systems show high fluorine dependence and inevitable trade-offs between liquid repellency and breathability. Herein, fluorine-free bonded scaffolded nanofiber/network membranes are developed using the electro-coating-netting technique to achieve high-performance liquid-repellency and breathability.

Multivariate contaminated normal linear mixed models applied to Alzheimer's disease study with censored and missing data.

The article proposes a robust approach to jointly modeling multiple repeated clinical measures with intricate features. More specifically, we aim to expand the scope of the multivariate linear mixed model by using the multivariate contaminated normal distribution. The proposed model, called the multivariate contaminated normal linear mixed model with censored and missing responses (MCNLMM-CM), is designed to handle minor outliers effectively, while simultaneously accommodating censored measurements and intermittent missing responses.

Contribution of the dopaminergic system in toxoplasmic encephalitis neuroimmunopathogenesis.

(), a parasitic intracellular protozoan, can establish a chronic infection in the host brain and cause significant neuropathology. The current study aimed to determine the role of Tyrosine Hydroxylase (TH), Dopamine Receptor D1 (D1R), Nuclear Receptor Related-1 (Nurr1), and Dopamine Transporter (DAT) expression in the neuroimmunopathogenesis of toxoplasmic encephalitis (TE) at 15, 30, 45, and 60 days after infection with . Additionally, the study investigated whether there was a correlation between the markers on these critical days, which had yet to be explored.

Molecular Cocrystal Strategy for Retinamorphic Vision with UV-Vis-NIR Perception and Fast Recognition.

Neuromorphic vision sensors capable of multispectral perception and efficient recognition are highly desirable for bioretina emulation, but their realization is challenging. Here, we present a cocrystal strategy for preparing an organic nanowire retinamorphic vision sensor with UV-vis-NIR perception and fast recognition. By leveraging molecular-scale donor-acceptor interpenetration and charge-transfer interfaces, the cocrystal nanowire device exhibits ultrawide photoperception ranging from 350 to 1050 nm, fast photoresponse of 150 ms, high specific detectivity of 8.

gel pyrolysis-derived efficient self-supporting foldable electrodes for zinc-air batteries.

A scalable synthesis method for foldable carbon nanotube-coated cobalt particle electrodes on carbon cloth was established through metal-organic framework gel pyrolysis. These electrodes exhibit excellent bifunctional catalytic activity and enhanced durability, making them highly promising for commercial zinc-air battery applications.

Electrochemically Driven Ugi-Azide Reaction via C(sp)-H Bond Activation of Tertiary Amines.

An electrochemically driven Ugi-azide reaction was established via C(sp)-H bond activation of tertiary amines to prepare α-aminomethyl tetrazoles within 2.5 h under mild conditions with remarkable tolerance of various functional groups. Besides, this electrochemical strategy not only obviated the needs of iodine, metal, and exogenous oxidant but possessed potential applicability of convenient large-scale synthesis.

Lignin and Peptide Promote the Abundance and Activity of Arsenic Methylation Microbes in Paddy Soils.

Rice physiological straighthead disease is induced by microbially mediated arsenic methylation and usually regionally distributed in paddy soils. However, the biogeochemical mechanism underlying the geographic distribution of microbial communities harboring methylating genes () remains unclear. Herein, we revealed significant ( = 0.

PdNi Trimer Sites Drive Efficient and Durable Hydrogen Oxidation in Alkaline Media.

Anion-exchange membrane fuel cell (AEMFC) is a cost-effective hydrogen-to-electricity conversion technology under a zero-emission scenario. However, the sluggish kinetics of the anodic hydrogen oxidation reaction (HOR) impedes the commercial implementation of AEMFCs. Here, we develop a Pd single-atom-embedded NiN catalyst (Pd/NiN) with unconventional PdNi trimer sites to drive efficient and durable HOR in alkaline media.

Photolytic and Thermal Reactions of [CH(PPh)(μ-N)] and Its Lewis Acid Adducts: N-N Bond Cleavage and Liberation of N.

The known species (PhP)N was previously described as two phosphine donors associated with a doubly Lewis acidic N-unit based on its thermal liberation of N. Herein, we prepare the related species [CH(PPh)(μ-N)] , where the chelation of the N fragment facilitates both N liberation and N-N bond cleavage reactions. In addition, these reactions can be achieved selectively via thermolysis of a Lewis acid adduct of or by direct photolysis, respectively.

Nanoscale Prediction of Physical Water Reducer: Lubricating the Cement System by the Electric Field.

Fluidity is a critical property of cement that significantly impacts the performance of cement paste in construction engineering. Fluidity is typically enhanced through the application of chemical additives (e.g.

Immobilization of horseradish peroxidase on UiO-66-NH for colorimetric and fluorometric sensing of nitrite.

Immobilized enzymes play a crucial role in analytical sensing due to their exceptional stability and considerable commercial importance. In this study, a stable Zr-based metal-organic framework (UiO-66-NH) was prepared as an immobilization platform for horseradish peroxidase (HRP) through covalent binding. HRP@UiO-66-NH retained 75% of its activity after 10 cycles.

Associations of acute kidney injury with oral anticoagulants: a disproportionality analysis of the food and drug administration adverse event reporting system (FAERS) database.

Objective: The FDA Adverse Event Reporting System (FAERS) was used to evaluate the associations between oral anticoagulants (OACs) and acute kidney injury (AKI).

Methods: Disproportionality analysis were applied to data in the FAERS database from January 2004 to December 2023 to detect adverse events (AEs) for various OACs. The adjusted reporting odds ratios (RORs) calculated using multiple logistic regression were used to explore the risk factors for OACs-associated AKI.

Facile Fabrication of Binary-Structured Fibrous Membranes with Antifouling and Flame-Retardant Properties for Durable Water/Oil Separation.

Membrane fouling from dispersed droplets during water/oil separation undermines performance and limits long-term use. Additionally, there is an urgent need for flame-retardant fibrous membranes capable of purifying high-temperature polluted oils. Inspired by the binary structure of taro leaves, this study introduces a novel fibrous membrane with both antifouling and flame-retardant properties for water/oil treatment.

Simultaneous Guidance of Intraoperative Tumor Resection by Near-Infrared-II Imaging Combined with Complementary Surface-Enhanced Raman Imaging via Janus Au-PbS Nanoparticles.

The development of sophisticated nanomaterials with synergistically enhanced functionalities and applications has been greatly promoted via the construction of Janus nanoparticles with controlled compositions. In this work, we described and demonstrated the formation of Janus Au-PbS nanoparticles (NPs) by Au NPs-mediated spontaneous epitaxial nucleation and growth. The mechanism of formation of Janus Au-PbS NPs was investigated in detail.

Investigating Solvent Effects on the Stability of the Diethylnitroxyl Radical via Electron Paramagnetic Resonance.

Operando electron paramagnetic resonance is used to monitor the light-initiated generation of the diethylnitroxyl radical from diethylhydroxylamine (DEHA) and its decay kinetics, thereby unveiling solvent effects on both the electronic structure and stability of the nitroxyl radical. The observed trends in hyperfine coupling constants ( and ) across different solvents align with previously reported values of the 4-amino-2,2,6,6-tetramethylpiperidoxyl radical (ATEMPO). Regarding the stability of the DEHA radical in various solvents, the obtained decay-kinetic constants () correlated more strongly with than with the permittivity of the solvents.