In situ synthesis of AuNPs by hyperbranched polyethyleneimine-functionalized apple pomace-derived cellulose as recyclable catalysts for 4-nitrophenol reduction.

4-Nitrophenol (4-NP) is recognized as a toxic and non-biodegradable organic substance. Currently, an effective approach for treating 4-NP involves reducing it to the more environmentally benign 4-aminopyridine (4-AP), utilizing the catalytic capabilities of gold nanoparticles (AuNPs). However, the treatment process faces several challenges, including the poor stability of AuNPs, the inability to recycle expensive AuNPs, and the high cost of carrier materials carrying AuNPs.

Alkyne dichotomy and hydrogen migration in binuclear cyclopentadienylmetal alkyne complexes.

The structures and energetics of the binuclear cyclopentadienylmetal alkyne systems CpMCR (M = Ni, Co, Fe; R = Me and NMe) have been investigated using density functional theory. For the CpMC(NMe) (M = Ni, Co, Fe) systems the relative energies of isomeric tetrahedrane CpM(alkyne) structures having intact alkyne ligands and alkyne dichotomy structures CpM(CNMe) in which the C[triple bond, length as m-dash]C triple bond of the alkyne has broken completely to give separate MeNC units depending on the central metal atoms. For the nickel system CpNiC(NMe) as well as the related nickel systems CpNi(MeCNMe) and CpNiCMe the tetrahedrane structures are clearly preferred energetically consistent with the experimental syntheses of several stable CpNi(alkyne) complexes.

Glutamatergic CYLD deletion leads to aberrant excitatory activity in the basolateral amygdala: association with enhanced cued fear expression.

JOURNAL/nrgr/04.03/01300535-202511000-00029/figure1/v/2024-12-20T164640Z/r/image-tiff Neuronal activity, synaptic transmission, and molecular changes in the basolateral amygdala play critical roles in fear memory. Cylindromatosis (CYLD) is a deubiquitinase that negatively regulates the nuclear factor kappa-B pathway.

Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of CHM (M = Ti-Ni).

Ring size effects on geometries and electronic structures were investigated for the (C H )M(C H ) ( = 4, 5, or 6; = 8, 7, or 6; + = 12; M = Ti-Ni) systems using density functional theory. The lowest-energy CHM structures for the early transition metals titanium, vanadium, and chromium are the experimentally known singlet (η-CH)Ti(η-CH), doublet (η-CH)V(η-CH), and singlet (η-CH)Cr, respectively. The likewise experimentally known singlet (η-CH)Ti, doublet (η-CH)V, and singlet (η-CH)Cr(η-CH) are the second-lowest-energy structures with only a small energy difference between the two vanadium structures.

Hyperbranched Thermosensitive Polymer-AuNP Composite Probe for Temperature Colorimetric Detection.

Temperature detection is particularly important in the medical and scientific fields. Although there are various temperature detection methods, most of them focus on broad temperature detection, and basic research in specific fields, especially the detection of subtle temperature changes (32-34 °C) during wound infection, is still insufficient. For this purpose, a novel colorimetric temperature sensing probe is designed in this paper, which can quickly and intuitively respond to small temperature changes within a specific range through color changes.

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand.

Hericene is an unusual hexaolefin consisting of three 1,3-diene units located on a rigid bicyclo [2.2.2]octane framework that restricts the geometrical relationships of metal atoms bonded to these olefinic units.

A novel theranostic strategy for myocardial infarction through neutralization of endogenous SO using an endoplasmic reticulum-targeted fluorescent probe.

Myocardial infarction (MI), one of the leading causes of death worldwide, urgently needs further understanding of the pathological process and effective therapies. SO in endoplasmic reticulum in several cardiovascular diseases has been reported to be particularly important. However, the role of endogenous SO in endoplasmic reticulum in treating myocardial infarction is still ambiguous and needs to be elucidated.

Surface Termination (-O, -F or -OH) and Metal Doping on the HER Activity of MoCT MXene.

Two-dimensional MXenes have recently garnered significant attention as electrocatalytic materials for hydrogen evolution reaction (HER). However, previous theoretical studies mainly focused on the effect of pure functional groups while neglecting hybrid functional groups that are commonly observed in experiments. Herein, we investigated the hybrid functionalized MoCT MXene (T=-O, -F or -OH) to probe the HER properties.

The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations.

Context: 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is a typical insensitive energetic material. It can be used in explosive formulations, such as PBX-9502 and LX-17-0. TATB is an intriguing and unusual explosive for another reason: it crystallizes into a wide array of planar hydrogen bonds, forming a graphite-like layered structure.

Exploring the Aroma Fingerprint of Various Chinese Pear Cultivars through Qualitative and Quantitative Analysis of Volatile Compounds Using HS-SPME and GC×GC-TOFMS.

To comprehensively understand the volatile compounds and assess the aroma profiles of different types of Maxim. Anli, Dongmili, Huagai, Jianbali, Jingbaili, Jinxiangshui, and Nanguoli were detected via headspace solid phase microextraction (HS-SPME) coupled with two-dimensional gas chromatography/time-of-flight mass spectrometry (GC×GC-TOFMS). The aroma composition, total aroma content, proportion and number of different aroma types, and the relative quantities of each compound were analyzed and evaluated.

Deubiquitinase CYLD regulates excitatory synaptic transmission and short-term plasticity in the hippocampus.

The fate of proteins is determined by the addition of various forms of polyubiquitin during ubiquitin-mediated proteasomal degradation. Cylindromatosis (CYLD), a K63-specific deubiquitinase, is enriched in postsynaptic density fractions of the rodent central nervous system (CNS), but the synaptic role of CYLD in the CNS is poorly understand. Here we show that CYLD deficiency (Cyld) results in reduced intrinsic hippocampal neuronal firing, a decrease in the frequency of spontaneous excitatory postsynaptic currents and a decrease in the amplitude of field excitatory postsynaptic potentials.

Application of Metal-Organic Frameworks (MOFs) in Environmental Biosystems.

Metal-organic frameworks (MOFs) are crystalline materials that are formed by self-assembling organic linkers and metal ions with large specific areas and pore volumes. Their chemical tunability, structural diversity, and tailor-ability make them adaptive to decorate many substrate materials, such as biomass-derived carbon materials, and competitive in many environmental biosystems, such as biofuel cells, bioelectrocatalysts, microbial metal reduction, and fermentation systems. In this review, we surmised the recent progress of MOFs and MOF-derived materials and their applications in environmental biosystems.

Theoretical study on the vibrational spectra and potential energy curves for SiC (XΠ) and SiS (XΣ) molecules.

In this work, the vibrational constants (ω,ωx) calculated by the variational algebraic method (VAM) and some other molecular constants (D,r,B,α) were used to construct the improved Hulburt-Hirschfelder (IHH) analytical potential energy function (APEF). Not only that, but the calculated VAM potential points are used as the 'true' energies to determine the value of the variational parameter λ which is the pivotal fitting parameter in the IHH potential. With limited experimental data, high-precision IHH potential can be achieved by combining the VAM and the IHH APEF.

Dual-mode microstrip leaky-wave antenna for pattern diversity application.

We present a dual-mode microstrip leaky-wave antenna (LWA), which is characterized by radiating a single beam or dual symmetrical beam. Different from the conventional single-mode microstrip LWA, the designed antenna is based on the odd mode and the even mode of the employed shorted microstrip line. The working principle of these two modes is fully studied by analyzing the electric-field distributions and their dispersion curves.

A Novel Auto-Synthesis Dataset Approach for Fitting Recognition Using Prior Series Data.

To address power transmission line (PTL) traversing complex environments leading to data collection being difficult and costly, we propose a novel auto-synthesis dataset approach for fitting recognition using prior series data. The approach mainly includes three steps: (1) formulates synthesis rules by the prior series data; (2) renders 2D images based on the synthesis rules utilizing advanced virtual 3D techniques; (3) generates the synthetic dataset with images and annotations obtained by processing images using the OpenCV. The trained model using the synthetic dataset was tested by the real dataset (including images and annotations) with a mean average precision (mAP) of 0.

Selective and sensitive detection and detoxification of Pd in living cells with a water-soluble fluorescent probe.

Due to the cytotoxic potential of even low doses of Pd, the development of its detection and detoxification strategies is highly demanding. In this paper, we developed a water-soluble fluorescent probe IMQU-8 with a new scaffold for Pd sensing. IMQU-8 can detect Pd with high selectivity and sensitivity and has a good detection limit of 2.

Acceleration Effect of Bases on Mn Pincer Complex-Catalyzed CO Hydroboration.

Herein, we report a comprehensive study of CO hydroboration catalyzed by Mn pincer complexes. The traditional metal-ligand cooperation (MLC) mechanism based on the H-Mn-N-Bpin pincer complex is not viable due to the competing abstraction of the Bpin group from the H-Mn-N-Bpin complex by NaOBu. Instead, we propose an ionic mechanism based on the H-Mn-N-Na species with a low energy span (22.

Novel combination of bioleaching and persulfate for the removal of heavy metals from metallurgical industry sludge.

The objective of this study was to remove heavy metals from metallurgical industry sludge by bioleaching alone and bioleaching combined with persulfate (PDS). The results showed that the removal of Cu, Zn, Pb, and Mn reached 70%, 83.8%, 25.

Substituent, Solvent, and Dispersion Effects on the Zwitterionic Character and Dimerization Thermochemistry of the Group 6 Fulvene Metal Tricarbonyl Complexes.

Dimerizations of fulvene metal tricarbonyl complexes of the type (CHCRR')M(CO) (R, R' = MeO, Me, H; M = Cr, Mo, W) to form a metal-metal bond and a new carbon-carbon bond, thereby giving binuclear cyclopentadienyl metal carbonyl derivatives, are predicted to be thermochemically favored but to have significant activation energies ranging from Δ = 19 to 42 kcal/mol. However, the introduction of dimethylamino but not methoxy substituents onto the exocyclic carbon atom changes the situation drastically so that the monomers [CHCH(NMe)]M(CO) and [CHC(NMe)]M(CO) become strongly thermochemically favored, lying Δ = 43 kcal/mol (M = W) to 63 kcal/mol (M = Cr) below their corresponding dimers. In such dimethylamino-substituted (fulvene)M(CO) derivatives, the M-C distance to the exocyclic fulvene carbon is lengthened beyond the bonding distance to give a zwitterionic structure with a pentahapto fulvene ligand.

Advances in Surface-Enhanced Raman Scattering-Based Aptasensors for Food Safety Detection.

Owing to the excellent performances of high sensitivity, high specificity, on-site detection, and multiplexing capability, surface-enhanced Raman scattering (SERS)-based aptasensors have performed prosperous applications and gained impressive progress in food safety. Herein, we reviewed the SERS-based aptasensors from the principles to specific applications in food safety. First, the sensor-working principles, SERS label design and preparation are introduced.

A method for predicting the molar heat capacities of HBr and HCl gases based on the full set of molecular rovibrational energies.

A new method is presented for one to obtain the molar heat capacities of diatomic macroscopic gas with a full set of microscopic molecular rovibrational energies. Based on an accurate experimental vibrational energies subset of a diatomic electronic ground state, the full vibrational energies can be obtained by using the variational algebraic method (VAM), the potential energy curves (PECs) will be constructed by the Rydberg-Klein-Rees (RKR) method, the full set of rovibrational energies will be calculated by the LEVEL program, and then the partition functions and the molar heat capacities of macroscopic gas can be calculated with the help of the quantum statistical ensemble theory. Applying the method to the ground state HBr and HCl gases, it is found that the relative errors of the partition functions calculated in the temperature range of 300 ∼ 6000 K are in excellent agreement with those obtained from TIPS database, and the calculated molar heat capacities are closer to the experimental values than those calculated by other methods without considering the energy levels of highly excited quantum states.

MicroRNAs in Fetal Umbilical Cord Blood as a Prenatal Screening Tool for Congenital Heart Disease.

Objective: MicroRNAs (miRNAs) have been used as molecular markers for various diseases. This study aimed to evaluate the predicted performance of miRNAs in fetal umbilical cord blood for detecting congenital heart disease (CHD).

Methods: In this retrospective cohort study, a total of 60 pregnant women (involving 30 fetuses with CHD and 30 normal fetuses requiring induction of labor) were included.