Theoretical Study on the Kinetics of Secondary Oxygen Addition Reactions for N-Butyl Radicals.

Chemical kinetics for second oxygen addition reactions (·QOOH + O) of long-chain alkanes are of great importance in low-temperature combustion technologies. However, kinetic data for key reactions of ·QOOH + O systems are often difficult to obtain experimentally and are primarily estimated or calculated by using theoretical methods. In this work, barrier heights (BHs), reaction energies (Δs), and relative energies (REs) of stationary points for key reactions of two representative ·QOOH + O systems in the low-temperature oxidation of -butyl as well as pressure-dependent rate constants for the involved reactions are calculated with the high-level quantum chemical method CCSD(T)-F12b/CBS.

Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead-Free Halide Double Perovskites.

Lead-free halide double perovskites provide a promising solution for the long-standing issues of lead-containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high-intensity illumination.

New alkaloids from Melodinus fusiformis and their cytotoxic activities.

Four new alkaloids, meloformisine A (1), meloformine B (2), meloformine F (3), meloformine G (4), along with five known alkaloids (5-9) were isolated from the leaves and twigs of Melodinus fusiformis. Their structures were elucidated on the basis of detailed spectroscopic evidence, including 1D and 2D NMR, MS, and single-crystal X-ray diffraction analysis. The structure of 1 was a novel indole alkaloid with an unprecedented 6/5/5/5/5 pentacyclic skeleton.

Surface and Interfacial Engineering for Multifunctional Nanocarbon Materials.

Multifunctional materials are accelerating the development of soft electronics with integrated capabilities including wearable physical sensing, efficient thermal management, and high-performance electromagnetic interference shielding. With outstanding mechanical, thermal, and electrical properties, nanocarbon materials offer ample opportunities for designing multifunctional devices with broad applications. Surface and interfacial engineering have emerged as an effective approach to modulate interconnected structures, which may have tunable and synergistic effects for the precise control over mechanical, transport, and electromagnetic properties.

Multifunctional transparent conductive films Langmuir-Blodgett assembly of large MXene flakes.

The rapid development of information technology has put forward new requirements for multifunctional properties of transparent conductive films (TCFs) beyond their excellent optoelectrical performance. Despite the recent progress in the preparation of multifunctional films composed of TiCT MXenes, achieving highly uniform single-layer TiCT MXene films (SLMFs) with continuous and dense conductive pathways to realize multifunctional TCFs (M-TCFs) remains a significant challenge. Here, the Langmuir-Blodgett (LB) technique is employed to assemble large TiCT MXene (LM) flakes (∼52 μm) into SLMFs with controlled stacking density and morphology, enabling the fabrication of M-TCFs with high conductivity and transparency simultaneously.

Erianin inhibits the progression of DDP-resistant lung adenocarcinoma by regulating the Wnt/β-catenin pathway and activating the caspase-3 for apoptosis in vitro and in vivo.

Background: Platinum-based chemotherapy is one of the main treatments for lung adenocarcinoma (LUAD). However, the toxic side effects and drug resistance of chemotherapeutic drugs on normal cells are still a thorny problem in clinical treatment. Dendrobium is one of the three largest genera of Orchidaceous family, which has ornamental and medicinal value.

Influence of lecithin on the digestibility and immunoreactivity of β-conglycinin.

A growing body of evidence suggests that protein structure can be uniquely altered by lipids. However, the role of lecithin on the digestibility and immunoreactivity of allergenic protein remains poorly understood. Therefore, we investigated the impact of different protein/lecithin (P:L) ratios (5:1, 10:1, 20:1, 30:1 and 40:1) on the digestion properties, peptide profiles and immunoreactivity of β-conglycinin in vitro simulated gastrointestinal digestion.

Two-in-One Ni-Doped CsPbBr Nanocrystals Enabling Acceptorless Photocatalytic Dehydrogenation of Diaryl Hydrazines.

Direct utilization of solar energy by semiconductor nanocrystals for chemical transformations via photocatalysis has recently drawn a great deal of attention. While most photocatalytic reactions are mediated through photoredox events, the ultimate reaction scalability relies on the use of sacrificial agents. The imbalanced population of photogenerated electrons and holes often leads to catalyst degradation through photocorrosion.

Enhancing academic engagement through students' perceptions of teacher expectations: the mediating role of intentional self-regulation in middle school.

In the context of evolving educational standards, enhancing students' academic engagement has emerged as a critical factor in mitigating the risks of school aversion among middle school students. This study examines the longitudinal effect of middle school students' perceptions of teacher expectations on their academic engagement, as well as the mediating role of intentional self-regulation in this dynamic. A six-month longitudinal survey was conducted with 702 Chinese middle school students through three waves of questionnaires.

Asynchronous Numerical Spiking Neural Membrane Systems with Local Synchronization.

Since the spiking neural P system (SN P system) was proposed in 2006, it has become a research hotspot in the field of membrane computing. The SN P system performs computations through the encoding, processing, and transmission of spiking information and can be regarded as a third-generation neural network. As a variant of the SN P system, the global asynchronous numerical spiking neural P system (ANSN P system) is adaptable to a broader range of application scenarios.

An adaptive cycle resilience perspective to understand the regime shifts of social-ecological system interactions over the past two millennia in the Tarim River Basin.

Socio-ecological systems (SESs) in arid regions have experienced multiple transformations throughout history due to human activities and natural forces. However, few studies have used the resilience cycle model to explain the resilience status and determinants of SESs over the past two millennia. This study proposes the adaptive cycle resilience (ACR) perspective to investigate regime shifts of socio-ecological system interactions in the Tarim River Basin (TRB) over the past two millennia.

Crop water productivity assessment and planting structure optimization in typical arid irrigation district using dynamic Bayesian network.

Enhancing crop water productivity is crucial for regional water resource management and agricultural sustainability, particularly in arid regions. However, evaluating the spatial heterogeneity and temporal dynamics of crop water productivity in face of data limitations poses a challenge. In this study, we propose a framework that integrates remote sensing data, time series generative adversarial network (TimeGAN), dynamic Bayesian network (DBN), and optimization model to assess crop water productivity and optimize crop planting structure under limited water resources allocation in the Qira oasis.

What Really Matters?: How Insulin Dose, Timing, and Distribution Relate to Meal Composition in Free-Living People with Type 1 Diabetes.

Optimizing postprandial glucose control in persons with type 1 diabetes (T1D) is challenging. We hypothesized that in free-living individuals, meal composition (high and low glycemic index [HGI and LGI], high and low fat [HF and LF]) may impact insulin requirements. Adults ( = 25) with T1D using open-loop insulin and continuous glucose monitoring were provided a meal-tagging app and prepackaged meals with defined macronutrient content.

Mechanisms of acid generation from ionic photoacid generators for extreme ultraviolet and electron beam lithography.

Photoacid generators (PAGs) are important components of chemically amplified resists. The properties of PAGs directly affect the sensitivity of photoresists, line edge roughness, and resolution. Understanding the photoacid generation process in extreme ultraviolet (EUV) and electron beam (EB) lithography is helpful for photoresist design.

Enabling Visible-Light-Charged Near-Infrared Persistent Luminescence in Organics by Intermolecular Charge Transfer.

Visible light is a universal and user-friendly excitation source; however, its use to generate persistent luminescence (PersL) in materials remains a huge challenge. Herein, the concept of intermolecular charge transfer (xCT) is applied in typical host-guest molecular systems, which allows for a much lower energy requirement for charge separation, thus enabling efficient charging of near-infrared (NIR) PersL in organics by visible light (425-700 nm). Importantly, NIR PersL in organics occurs via the trapping of electrons from charge-transfer aggregates (CTAs) into constructed trap states with trap depths of 0.

Efficient Green Spin Light-Emitting Diodes Enabled by Ultrafast Energy- and Spin-Funneling in Chiral Perovskites.

Introducing molecular chirality into perovskite crystal structures has enabled the control of carrier spin states, giving rise to circularly polarized luminescence (CPL) in thin films and circularly polarized electroluminescence (CPEL) in LEDs. Spin-LEDs can be fabricated either through a spin-filtering layer enabled by chiral-induced spin selectivity or a chiral emissive layer. The former requires a high degree of spin polarization and a compatible spinterface for efficient spin injection, which might not be easily integrated into LEDs.

Understanding the potential of taxi sharing: The case of Chengdu.

The emergence of taxi sharing enhances urban transport efficiency and reduces carbon emissions. Using GPS tracking data from taxis in Chengdu, China, this study first outlines conditions for identifying shareable taxi orders based on their origins and destinations. We then develop a three-phase computational model to optimize matches among all potential shareable orders, calculating the shareable mileage and the proportion of original mileage that could be shared.

Value of Multimodal Ultrasound Combined with BRAF Gene in Evaluating Cervical Lymph Node Metastasis of Papillary Thyroid Microcarcinoma.

Objective: The aim of the work described here was to explore the predictive value of multimodal ultrasound combined with the BRAF gene in cervical lymph node metastasis (CLNM) of papillary thyroid microcarcinoma (PTMC).

Methods: One hundred six patients (114 lesions) with PTMC confirmed by surgery and pathology at Yantai Yuhuangding Hospital from July 2021 to August 2022 were analyzed retrospectively. Routine ultrasound, contrast-enhanced ultrasound, shear wave elastography examination and BRAF V600E gene detection were performed before surgery.

A Case Report of Invasive Lobular Carcinoma of Breast with Multiple Gastrointestinal and Cutaneous Metastases.

Background: The metastasis of primary breast invasive lobular carcinoma to the gastrointestinal tract and skin is a rare phenomenon, with the simultaneous occurrence of both transfers being more uncommon.

Case Presentation: This article reports a case of a patient with hormone receptor-positive, HER2-negative breast invasive lobular carcinoma with gastrointestinal tract and skin metastases. The patient was assessed by a second-look ultrasound and diagnosed by subsequent ultrasound-guided needle biopsy.

The interaction of platelet-related factors with tumor cells promotes tumor metastasis.

Platelets not only participate in thrombosis and hemostasis but also interact with tumor cells and protect them from mechanical damage caused by hemodynamic shear stress and natural killer cell lysis, thereby promoting their colonization and metastasis to distant organs. Platelets can affect the tumor microenvironment via interactions between platelet-related factors and tumor cells. Metastasis is a key event in cancer-related death and is associated with platelet-related factors in lung, breast, and colorectal cancers.

Development of benzimidazole-based compounds as novel capsid assembly modulators for the treatment of HBV infection.

Hepatitis B virus (HBV) capsid assembly modulators (CAMs) represent a promising therapeutic approach for the treatment of HBV infection. In this study, the hit compound CDI (IC = 2.46 ± 0.