Predicting Rate Constants of Hydrogen Abstraction Reactions between OH/HO and Alkanes by Machine Learning Models.

The hydrogen abstraction reactions by small radicals from fuel molecules play an important role in the oxidation of fuels. However, experimental measurements and/or theoretical calculations of their rate constants under combustion conditions are very challenging due to their high reactivity. Machine learning offers a promising approach to predicting thermal rate constants.

Validation of a Novel Strategy for Fluorescence Quenching for a Self-Quenching Fluorogenic Probe and Its Application for Visual Loop-Mediated Isothermal Amplification Detection During Food Safety Analysis.

The self-quenching fluorogenic probe facilitates precise identification of LAMP (loop-mediated isothermal amplification) amplicons, unaffected by non-specific products resulting from primer dimers. However, low quenching efficiency by surrounding nucleobases leads to high background signal, posing significant challenges for visual inspection with the naked eye. The present study aims to identify an oligonucleotide sequence that is complementary to the self-quenching fluorogenic probe, and to employ the fluorescence super-quenching mechanism of double-stranded DNA to establish a visualization system for the LAMP assay.

A multiband NIR upconversion core-shell design for enhanced light harvesting of silicon solar cells.

Exploring lanthanide light upconversion (UC) has emerged as a promising strategy to enhance the near-infrared (NIR) responsive region of silicon solar cells (SSCs). However, its practical application under normal sunlight conditions has been hindered by the narrow NIR excitation bandwidth and the low UC efficiency of conventional materials. Here, we report the design of an efficient multiband UC system based on Ln/Yb-doped core-shell upconversion nanoparticles (Ln/Yb-UCNPs, Ln= Ho, Er, Tm).

Exploring heparin's protective mechanism against AGEs induced endothelial injury.

Advanced glycation end products (AGEs) in diabetes can cause endothelial damage. Heparin, widely known as a recognized anticoagulant, is also a multifunctional therapeutic drug. This study investigated whether heparin could ameliorate AGEs-induced endothelial injury.

Rate Constants of the H + HCF → H + CF Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface.

The reaction between H and HCF is the primary consumption pathway of HCF in the atmosphere and combustion. In this work, ring polymer molecular dynamics (RPMD) calculations are performed to calculate the rate constants of the reaction on a recently developed accurate potential energy surface. 36, 20, and 8 beads are used to compute the rate constants at 350 K ≤ < 800 K, 800 K ≤ ≤ 1000 K, and > 1000 K, respectively.

A Novel Method for Rapid Screening of Salmonidae Ingredients and Accurate Detection of Atlantic Salmon () Simultaneously Using Duplex Real-Time PCR Coupled with Melting Curve Analysis.

The substitution of ingredients with Salmonidae, particularly , has led to widespread reports of financial losses and health risks globally, emphasizing the urgent need for the development of a rapid and precise method for species identification. The aim of the present study was to develop a novel method for the rapid screening of Salmonidae ingredients and the accurate detection of simultaneously using multiplex real-time PCR coupled with melting curve analysis. Specifically, primer sets specific for and Salmonidae were cross-confirmed.

A Flexible Smart Healthcare Platform Conjugated with Artificial Epidermis Assembled by Three-Dimensionally Conductive MOF Network for Gas and Pressure Sensing.

The rising flexible and intelligent electronics greatly facilitate the noninvasive and timely tracking of physiological information in telemedicine healthcare. Meticulously building bionic-sensitive moieties is vital for designing efficient electronic skin with advanced cognitive functionalities to pluralistically capture external stimuli. However, realistic mimesis, both in the skin's three-dimensional interlocked hierarchical structures and synchronous encoding multistimuli information capacities, remains a challenging yet vital need for simplifying the design of flexible logic circuits.

Quaternary Ammonium Salt-Based Intrinsic Antibacterial Polyurethanes: Optimizing the Antibacterial Activity via Cationic Main- or Side-Chain Design in Hard Segments.

Thermoplastic polyurethanes (TPUs) are one of the most appealing materials with extensive applications in biomedical fields due to their versatile mechanical properties and excellent biocompatibility. In response to the escalating challenges of bacterial infections, it is desirable to obtain TPUs with intrinsic antibacterial activity, particularly for application in biomedical devices and public places. Herein, a cationic main-/side-chain structure regulation strategy in the TPU hard segment was adopted to introduce and optimize the antibacterial activity.

Empagliflozin alleviates obesity-related cardiac dysfunction via the activation of SIRT3-mediated autophagosome formation.

Background: Empagliflozin (EMPA) has demonstrated efficacy in providing cardiovascular benefits in metabolic diseases. However, the direct effect of EMPA on autophagy in obesity-related cardiac dysfunction remains unclear. Therefore, this study aimed to determine changes in cardiac autophagy during diet-induced obesity and clarify the exact mechanism by which EMPA regulates autophagic pathways.

Amphipathic Astaxanthin Additive for Low Voltage-loss Perovskite Solar Cells With Enhanced Quasi-Fermi Level Splitting and Solar Hydrogen Production Application.

Even though the power conversion efficiency (PCE) of perovskite solar cells (PSCs) is nearly approaching the Schottky-Queisser limit, low open-circuit voltage (V) and severe V loss problems continue to impede the improvement of PCEs. Astaxanthin (ASTA) additive is introduced in the formamidinium lead triiodide (FAPbI) perovskite film as an additive, which can facilitate the transportation of charge carriers and interact with Pb by its distinctive groupings. Furthermore, the addition of ASTA decreases the defect's active energy, regulates the deep-level defect by filling up the grain boundaries (GBs), and promotes the crystallization of perovskite film.

Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction.

The gas-phase reaction Cl + NH3 → HCl + NH2 is a prototypical hydrogen abstraction reaction, whose minimum energy path involves several intermediate complexes. In this work, a full-dimensional, spin-orbit corrected potential energy surface (SOC PES) is constructed for the ground electronic state of the Cl + NH3 reaction. About 52 000 energy points are sampled and calculated at the UCCSD(T)-F12a/aug-cc-pVTZ level, in which the data points located in the entrance channel are spin-orbit corrected.

Gas Molecule Assisted All-Inorganic Dual-Interface Passivation Strategy for High-Performance Perovskite Solar Cells.

The trap states at both the upper and bottom interfaces of perovskite layers significantly impact non-radiative carrier recombination. The widely used solvent-based passivation methods result in the disordered distribution of surface components, posing challenges for the commercial application of large-area perovskite solar cells (PSCs). To address this issue, a novel NH gas-assisted all-inorganic dual-interfaces passivation strategy is proposed.

Tuning spin dynamics of binuclear Dy complexes using different nitroxide biradical derivatives.

By employing nitronyl/imino nitroxide biradicals, three Ln-Zn complexes, namely, [LnZn(hfac)(ImPhPyobis)] (Ln = Gd 1, Dy 2; hfac = hexafluoroacetylacetonate; ImPhPyobis = 5-(4-oxypyridinium-1-yl)-1,3-bis(1'-oxyl-4',4',5',5'-tetramethyl-4,5-hydro-1-imidazol-2-yl)benzene) and [DyZn(hfac)(NITPhPyobis)] 3 (NITPhPyobis = 5-(4-oxypyridinium-1-yl)-1,3-bis(1'-oxyl-3'-oxido-4',4',5',5'-tetramethyl-4,5-hydro-1-imidazol-2-yl)benzene), have been successfully prepared. The three complexes possess {LnO} cores bridged by the oxygen atoms of the 4-oxypyridinium rings of the biradical ligands and one of the imino/nitronyl nitroxide groups of the biradical is coordinated to a Zn ion, then producing a centrosymmetric tetranuclear six-spin structure. The studies of spin dynamics indicate that complexes 2 and 3 exhibit distinct magnetic relaxation behaviors at zero dc field: complex 2 presents single relaxation with an effective energy barrier () of 69.

Multi-Variable Multi-Metric Optimization of Self-Assembled Photocatalytic CO Reduction Performance Using Machine Learning Algorithms.

The sunlight-driven reduction of CO into fuels and platform chemicals is a promising approach to enable a circular economy. However, established optimization approaches are poorly suited to multivariable multimetric photocatalytic systems because they aim to optimize one performance metric while sacrificing the others and thereby limit overall system performance. Herein, we address this multimetric challenge by defining a metric for holistic system performance that takes multiple figures of merit into account, and employ a machine learning algorithm to efficiently guide our experiments through the large parameter matrix to make holistic optimization accessible for human experimentalists.

Probing the activated complex of the F + NH reaction via a dipole-bound state.

Experimental characterization of the transition state poses a significant challenge due to its fleeting nature. Negative ion photodetachment offers a unique tool for probing transition states and their vicinity. However, this approach is usually limited to Franck-Condon regions.

Efficient Electron Transfer Driven by Excited-State Structural Relaxation in Corrole-Perylenedimiide Dyad.

A sterically encumbered -AB-corrole possessing a perylenediimide (PDI) scaffold in close proximity to the macrocycle has been synthesized via a straightforward route. Electronic communication as probed via steady-state absorption or cyclic voltammetry is weak in the ground state, in spite of the corrole ring and PDI being bridged by an -phenylene unit. The TDDFT excited-state geometry optimization suggests after excitation the interchromophoric distance is markedly reduced, thus enhancing the through-space electronic coupling between the corrole and the PDI.

Analysis of the retraction papers in oncology field from Chinese scholars from 2013 to 2022.

Objective: To analyze the characteristics of retracted oncology papers from Chinese scholars and the reasons for retraction.

Methods: Data on retracted oncology papers from Chinese scholars published from 2013 to 2022 were retrieved from the Retraction Watch database. The retraction number and annual distribution, article types, reasons for retraction, retraction time delay, publishers, and journal characteristics of the retracted papers were analyzed.

Recent advancements with loop-mediated isothermal amplification (LAMP) in assessment of the species authenticity with meat and seafood products.

Species adulteration or mislabeling with meat and seafood products could negatively affect the fair trade, wildlife conservation, food safety, religion aspect, and even the public health. While PCR-based methods remain the gold standard for assessment of the species authenticity, there is an urgent need for alternative testing platforms that are rapid, accurate, simple, and portable. Owing to its ease of use, low cost, and rapidity, LAMP is becoming increasingly used method in food analysis for detecting species adulteration or mislabeling.

Predicting Rate Constants of Alkane Cracking Reactions Using Machine Learning.

Calculating the thermal rate constants of elementary combustion reactions is of great importance in theoretical chemistry. Machine learning has become a powerful, data-driven method for predicting rate constants nowadays. Recently, the molecular similarity combined with the topological indices were proposed to represent the hydrogen abstraction reactions of alkane [.

NIR-Triggered Multifunctional NO Nanoplatform for Conquering Thermal Resistance in Biofilms.

Photothermal treatment (PTT) has emerged as a promising avenue for biofilm elimination, yet its potential drawbacks, such as local hyperpyrexia and bacterial heat resistance, have posed challenges. To address these concerns, an innovative nanoplatform (Au@mSiO-arg/ICG) is devised that integrates phototherapeutic and gas therapeutic functionalities. This multifaceted nanoplatform is composed of mesoporous silica-coated Au nanorods (Au@mSiO), supplemented with l-arginine (l-arg) and indocyanine green (ICG), and is engineered for mild temperature PTT aimed at biofilm eradication.

Chlorophyl-Passivated Ytterbium-Doped Perovskite Quantum-Cutting Film for High-Performance Solar Energy Conversion and Near-Infrared Light-Emitting Diode Applications.

The quantum cutting ytterbium (Yb)-doped CsPbX (X = Cl, Cl, or Br) nanocrystals, exhibiting photoluminescence quantum yields (PLQYs) exceeding 100%, hold significant promise for applications in solar energy conversion technologies and near-infrared (NIR) light-emitting diodes (LEDs). This work investigates the usage of chlorophyll (CHL), a naturally existing organic pigment, as an efficient molecular passivator to improve the performance of quantum cutting films. With the assistance of CHL, the resultant perovskite film displays an increased PLQY of 176%.

Efficient and Stable Multicolor Emissions of the Coumarin-Modified CsLnCl Lead-Free Perovskite Nanocrystals and LED Application.

Lanthanide-based lead-free perovskite materials hold great promise for the development of high-resolution full-color displays in the future. Here, various CsLnCl perovskite nanocrystals (NCs) emitting light across the visible to near-infrared spectrum with remarkably high photoluminescence quantum yield (PLQY) are systemically prepared. Especially, by introducing multifunctional coumarin small molecules into CsEuCl NCs as an intermediate state, CsEuCl NCs can achieve an impressive PLQY of 92.