bluuebunny/crossref_metadata_2025_split huggingface dataset:
Poisoning Mechanism Map for Metal Hydride Hydrogen Storage Materials
Authors: Bi Jiapeng , Zhou Panpan , Jiang Wei , Kou Huaqin , Tang Tao , Zhang Yajie , Liu Yang , Zhou Qianwen , Yao Yunxi , Zhang Yuan , Yang Mao , Chen Lixin , Xiao Xuezhang 
Published: September 2024

AbstractThe effective utilization of hydrogen storage materials (HSMs) is hindered by impurity gas poisoning, posing a significant challenge for large‐scale applications. This study elucidates the poisoning mechanisms of various impurities gases (CO, CO2, O2, Ar, He, CH4, N2) on ZrCo, Pd, U and LaNi5. Impurities gases are categorized into active and inactive types based on their effecting behaviors and mechanisms on the hydrogenation of HSMs. During the hydrogenation process, active impurities chemically poison the hydrogenation reaction by limiting hydrogen absorption at interface, while inactive impurities physically hinder hydrogenation reaction by impeding hydrogen diffusion in hydrogen‐impurity mixed gas. In situ Scanning Tunneling Microscope clarifies these behaviors, and a novel criterion based on hydrogen spontaneous dissociation energy is introduced to explain and predict impurity–substrate interaction characteristics. The novel findings of this work provide a comprehensive framework for designing long‐lived HSMs with poisoning resistance, guiding the development of more resilient hydrogen storage systems.
Charged layered double hydroxides with sub‐nanometer channel for efficient monovalent cation sieving
Authors: Zhang Xin , Song Wanjie , Sun Lixuan , Yang Cui , Wu Mingyue , Wu Bin , Ge Xiaolin , Fu Rongqiang , Liu Zhaoming , Xu Tongwen 
Published: September 2024

AbstractThe design of monovalent cation selective membranes for precise separation requires a comprehensive understanding of the geometry and chemical environment of the transport channels. Here, a charged cation transfer channel with sub‐1‐nanometer is constructed by layer‐by‐layer self‐assembly of layered double hydroxides. To effectively improve the separation performance, the thickness of the membrane and the separation performance test temperature are explored. The enhanced size confinement effect and wall Coulomb interaction lead to better migration of K+/Na+ than of Li+, which allows the selectivity of K+/Li+ or Na+/Li+ as 5.7 and 4.0 for 3 μm thickness at 293 K, respectively. Molecular dynamics simulation and density functional theory calculation further illustrate the root cause of different transfer rates and high selectivity due to the different Coulomb effects between various cations and channel walls. These results provide insight into the ion transfer behavior and separation mechanism in a charged confinement regime.
Mesenteric thrombosis: An unusual complication of severe acute pancreatitis—Report of two cases
Authors: Zubillaga‐Mares Asya , Barlandas‐Quintana Erika , Sánchez‐Lopez Aranza Judith , Serrano‐Sanchez Minnet , Meza‐Hernandez Javier , Nuñez‐Venzor Alejandra 
Published: September 2024

AbstractThe incidence of acute pancreatitis is 34 per 100 000 people in the general population and is on the rise. Approximately 15% to 20% of all patients experience severe pancreatitis, with a mortality rate nearing 20%. This condition is often linked to vascular complications, although mesenteric thrombosis is a rare presentation. We present two cases of severe acute pancreatitis resulting in multiple organ failure. Histopathological examination revealed acute hemorrhagic pancreatitis with necrosis and mesenteric thrombosis in both cases. Mesenteric thrombosis, though uncommon, is a serious complication with atypical symptoms and high mortality rates. Vascular complications in severe acute pancreatitis should not be overlooked. This case report underscores the significance of recognizing such rare complications and the need for comprehensive consideration in clinical assessments.
Alkoxylation of Ketone Mediated by N‐Heterocyclic Carbene Borane and Sulfuric Acid in Alcohol
Authors: Tanpure Sudhakar Dattatray , Chang Po‐Wei , Ueng Shau‐Hua 
Published: September 2024

AbstractIn this study, a novel method for the alkoxylation of ketones has been developed, employing sulfuric acid and N‐heterocyclic carbene boranes (NHC−boranes). The ketones are reduced using NHC−borane (diMe‐Imd‐BH3) and subsequently alkoxylate with sulfuric acid in alcohol solvents. Due to the stability of NHC−borane in the presence of both moisture and air, this reaction emerges as an effective and accessible approach for organic synthesis.
Baseline assessment of the coastal elasmobranch fauna of Eastern Cabo Verde, West Africa
Authors: Seymour Zeddy T. A. , Monteiro Ze Luis , Monteiro Angelito , Baremore Ivy E. , Garzon Francesco , Graham Rachel T. 
Published: September 2024

AbstractAn increasing onus on elasmobranch management by regional bodies has been hindered by a lack of data on abundance, distribution and fisheries, especially in data‐poor areas like the eastern Atlantic Ocean. From 2015 through 2017, 204 baited remote underwater videos (BRUV) were deployed in Cabo Verde around the eastern islands of Sal, Boavista and Maio and the remote offshore reef João Valente to establish a baseline of elasmobranch abundance. Over 200 hours of footage revealed 215 individual elasmobranchs, spanning 14 species from 6 taxonomic families. The abundance of elasmobranchs was highest in Maio, the island with the smallest human population, followed by Boavista and Sal. Smaller‐bodied meso‐predatory species such as the common smoothhound (Mustelus mustelus) and the Atlantic weasel shark (Paragaleus pectoralis) constituted the majority of observations in Maio and Boavista. Inversely, Carcharhinus spp. were observed in considerably greater abundance in Sal, and there was notably lower abundance of small‐bodied sharks at sites with high large‐bodied Carcharhinid abundance. Species richness was consistent with abundance estimates across islands, with Boavista and Sal recording the highest species diversity, followed by Maio. Results suggest that amongst Cabo Verde's eastern islands, there exists a high relative diversity and abundance of coastal elasmobranchs compared to populations in West Africa. Nonetheless, there is evidence of exploitation of higher trophic levels species. This trend is most notable in the decreasing abundance of Carcharhinids with increasing proximity to the capital city Praia, suggesting that fishing efforts from the capital are negatively affecting the abundance of large‐bodied, higher‐trophic predators.
Quantitative study on the water vapor transport characteristics of an extreme precipitation event in North China
Authors: Li Xiaofan , Chang Yufei , Yu Changwen , Gong Zhiqiang , Li Yunhao , Zhang Zhongjie , Che Shaojing 
Published: September 2024

AbstractNorth China experienced an extreme precipitation event from July 29 to August 1, 2023 (i.e., the “23.7” event) causing severe floods, significant infrastructure damage and multiple fatalities. To enhance comprehension of the mechanism behind the extreme precipitation of the “23.7” event, water vapor transport paths and sources were determined, and water vapor contribution of each source was quantitatively evaluated based on Lagrangian methods. Results showed that the extreme precipitation of the “23.7” event was closely related to large‐scale water vapor transport and convergence from low‐latitude oceans. There were five main water vapor sources which corresponded to five transport pathways. Path 1 was derived from tropical West Pacific, containing the most trajectories (195), carrying the most water vapor (69.3%) and contributing the most to the extreme precipitation of the “23.7” event (45.7%). Path 2 was guided by the cross‐equatorial flow through South China Sea, contributing to 10.1% of the precipitation. Path 3 originating from eastern tropical Indian Ocean and Path 4 from the west source near the Caspian Sea contributed less to the precipitation. Last but not the least, water vapor evaporation from eastern China contributed more than 30% to the extreme precipitation, making this region another important water vapor source.
Functional Data Analysis: An Introduction and Recent Developments
Authors: Gertheiss Jan , Rügamer David , Liew Bernard X. W. , Greven Sonja 
Published: September 2024

ABSTRACTFunctional data analysis (FDA) is a statistical framework that allows for the analysis of curves, images, or functions on higher dimensional domains. The goals of FDA, such as descriptive analyses, classification, and regression, are generally the same as for statistical analyses of scalar‐valued or multivariate data, but FDA brings additional challenges due to the high‐ and infinite dimensionality of observations and parameters, respectively. This paper provides an introduction to FDA, including a description of the most common statistical analysis techniques, their respective software implementations, and some recent developments in the field. The paper covers fundamental concepts such as descriptives and outliers, smoothing, amplitude and phase variation, and functional principal component analysis. It also discusses functional regression, statistical inference with functional data, functional classification and clustering, and machine learning approaches for functional data analysis. The methods discussed in this paper are widely applicable in fields such as medicine, biophysics, neuroscience, and chemistry and are increasingly relevant due to the widespread use of technologies that allow for the collection of functional data. Sparse functional data methods are also relevant for longitudinal data analysis. All presented methods are demonstrated using available software in R by analyzing a dataset on human motion and motor control. To facilitate the understanding of the methods, their implementation, and hands‐on application, the code for these practical examples is made available through a code and data supplement and on GitHub.
Synthesis and computational studies for halide‐free, neutral, and bifunctional one‐component ferrocene‐based catalysts for the coupling of carbon dioxide and epoxides
Authors: Lee Jieun , Lee Wooram , Kim Yoseph , Choi Mujin , Ryu Seol , Jang Joonkyung , Kim Youngjo 
Published: September 2024

AbstractWe used stable and nontoxic [(dimethylamino)methyl]ferrocene (Fc‐N), (hydroxymethyl)ferrocene (Fc‐O), 1,2‐bis[(dimethylamino)methyl]ferrocene (Fc‐N2), and 1‐[(dimethylamino)methyl]‐2‐(hydroxymethyl)ferrocene (Fc‐NO) as halide‐free, neutral, and bifunctional one‐component catalysts for the synthesis of cyclic carbonates. They do not need halide‐based additives or tethered salts attached to ligands when used for this coupling reaction. Among them, Fc‐N2 exhibited the best catalytic activity under the same reaction conditions. Catalytic activity decreased rapidly in the order Fc‐N2 > Fc‐NO > Fc‐N > Fc‐O, and interestingly, the more amino groups introduced into the Cp groups, the higher the activity. Various terminal and internal epoxides were easily converted into the corresponding cyclic carbonates. Calculations based on the density functional theory were also carried out to elucidate the mechanism of the coupling reaction.
Revealing the mechanism of Gualou–Xiebai against myocardial ischemia based on network pharmacology and energy metabolism strategies
Authors: Jiang Qi , Wen Yuxin , Chen Pengyu , Hong Xing , Qian Rui , Liu Jiajing , Li Jingjing , Huang Fang , Han Lintao 
Published: September 2024

AbstractTrichosanthes kirilowii–Allium macrostemon (Chinese name Gualou and Xiebai, GLXB), a classical herb pair, has significant clinical efficacy in the treatment of myocardial ischemia (MI). In this study, network pharmacology combined with RNA‐seq strategy was employed to predict the targets and pathways of GLXB for MI. GLXB significantly modulated signaling pathways related to the pathology of MI, such as anti‐inflammatory and anti‐apoptotic signaling pathways such as WNT, PI3K/AKT, and AMPK. GSEA showed that GLXB administration downregulated these key pathways. In addition, Metabolomic analysis demonstrated that GLXB treatment reversed metabolic disorder. Integrative analysis demonstrated three key metabolites (pyruvate, lactate, and palmitate) and three differential genes (Pck1, Cdo1, and Cth) that affected glycolysis or gluconeogenesis and cysteine and methionine metabolism. The results of molecular docking showed that chrysin‐7‐O‐glucuronide and diosmetin‐7‐O‐rutinoside may be the crucial components that exert myocardial protective activity. Western blot showed that GLXB administration reversed the expression levels of Pck1, Cdo1, Cth, Alb, Bcl2, and Ccnd1. This study has elucidated that GLXB could alleviate MI in rats by modulating WNT and PI3K/AKT signaling pathways, thereby reducing inflammation and apoptosis as well as improving energy metabolism.
Herb–drug interaction study of Yiqi Fumai lyophilized injection (YQFM) on pharmacokinetics of aspirin, nifedipine, and clopidogrel in rats
Authors: Zheng Dayong , Bai Jiaxuan , Wang Yiran , Li Xiaoyang , Chu Yang , Li Dekun , Ju Aichun , Xie Yuesheng , Li Wei 
Published: September 2024

AbstractYiqi Fumai lyophilized injection (YQFM), a compound traditional Chinese medicine prescription derived from “Sheng Mai Powder,” is approved for the treatment of cardiovascular diseases. YQFM is usually prescribed in combination with some Western medicines to treat patients, such as aspirin, nifedipine, and clopidogrel. However, the herb–drug interactions (HDIs) of YQFM are still unclear. We determined the effect of YQFM on drug metabolism‐related CYP450 enzymes by in vitro assays. And the effects of YQFM on the pharmacokinetics of aspirin, nifedipine, or clopidogrel were analyzed in rats, as well as the effect of YQFM on the prothrombin time of aspirin or clopidogrel, to evaluate the safety and efficacy of co‐administration. Our study indicated that the clinical dose of YQFM did not significantly influence the relevant CYP450 isoenzymes. Besides, YQFM had no effect on the pharmacokinetics of aspirin, nifedipine, or clopidogrel single and multiple administrations in rats. In pharmacodynamics study, YQFM also had no impact on prothrombin time of aspirin or clopidogrel. Based on the results of pharmacogenomics, pharmacokinetics, and pharmacodynamics, the HDIs of YQFM have a good safety profile, and the combination with the above three drugs might have synergistic effects due to the different efficacy of YQFM‐quality markers.
Trans‐obliquus inferior capitis course of the greater occipital nerve: A potential cause of occipital neuralgia?
Authors: Lesser Emma R. , Persons Emily M. , Herrera Marcela , Sanchez‐Forteza Anthony , Vergara Silvia M. , Kim Chung Yoh , Cardona Juan J. , Kikuchi Keishiro , Tabira Yoko , Dumont Aaron S. , Iwanaga Joe , Tubbs R. Shane , Samrid Rarinthorn 
Published: September 2024

AbstractOccipital neuralgia can be due to multiple etiologies. One of these is potential compression of the greater occipital nerve (GON). In this regard, one relationship of the GON, its course through the obliquus inferior capitis muscle (OIC), has yet to be well studied. Therefore, the current anatomical study was performed to elucidate this relationship better. In the prone position, the suboccipital triangle was exposed, and the relationship between the GON and OIC was documented in 72 adult cadavers (144 sides). The GON was found to pierce the OIC on four sides (2.8%), unilaterally in two cadavers and bilaterally in one cadaver. Two cadavers were male, and one was female. Histological samples were taken from GONs with a normal course around the OIC, and nerves were found to pierce the OIC. The GON of all four sides identified histological changes consistent with nerve potential compression (e.g., epineurial and perineurial thickening). This is also the first histological analysis of the trans‐OIC course of the GON, demonstrating signs of chronic nerve potential compression. Although uncommon, entrapment of the GON by the OIC may be an underrecognized etiology of occipital neuralgia.
Development of Low‐Toxicity Antimicrobial Polycarbonates Bearing Lysine Residues.
Authors: Gao Ruixuan , Xue Menglin , Shen Ning , Zhao Xue , Zhang Justin C. , Cao Chuanhai , Cai Jianfeng 
Published: September 2024

AbstractAntibiotic resistance has been threatening public health for a long period, while the COVID pandemic aggravated the scenario. To combat antibiotic resistance strains, host defense peptides (HDPs) mimicking molecules have attracted considerable attention. Herein, we reported a series of polycarbonates bearing cationic lysine amino acid residues that could mimic the mechanism of action of HDPs and possess broad‐spectrum antimicrobial activity. Moreover, those polymers had negligible toxicity toward red blood cells and mammalian cells. The membrane‐disruption mechanism endows the lysine‐containing polycarbonates with low possibility of resistance development and the fast killing kinetics, making them promising candidates for antimicrobial development.
Insoluble Acyclic Cucurbit[n]uril‐Type Receptors Capture Iodine from the Vapor Phase
Authors: Perera Suvenika , Shaurya Alok , Zeppuhar Andrea , Chen Fu , Zavalij Peter Y. , Gaskell Karen , Isaacs Lyle 
Published: September 2024

AbstractNuclear energy makes large contributions toward meeting global energy needs, but societal concerns remain high given the impacts of the intended release of radioactive materials including 129I and 131I. In this paper we explore the use of a homologous series of acyclic CB[n] type hosts (H1–H4) as adsorbents of iodine from the vapor phase. We find that H2–H4, but not H1 – perform well in this application with uptake capacities of 2.2 g g−1, 1.5 g g−1, and 1.9 g g−1, respectively. The chemisorptive uptake process involves partial oxidation of catechol walled H2 to quinone walled host and capture of I3− and I5−. Solid H2 can be regenerated by treatment with Na2S2O4 and reused at least five times. The x‐ray crystal structure of H2 is also reported.
Enantioselective Synthesis of Benzodihydrofurans Bearing Axial and Central Stereogenic Elements
Authors: Domain Antoine , Bao Xiaoze , Rodriguez Jean , Bonne Damien 
Published: September 2024

AbstractThe enantioselective synthesis of chiral compounds containing multiple stereogenic elements via a single catalytic step is a challenging process. In the presence of α‐chloronitrostyrenes and a chiral squaramide catalyst, C−C or C−N pro‐axially chiral 2‐naphthol substrates, featuring low barriers to enantiomerization, underwent a remote diastereo‐ and enantioselective domino Michael/O‐alkylation. It provided the desired benzodihydrofurans bearing two stereogenic carbon atoms and a configurationally stable C−C or a C−N bond, thanks to a high increase of the barrier to rotation upon dihydrofurannulation.
Platinum‐Centered Oligoynes Capped by Boron Difluoride Formazanate Dyes and Their Thin‐Film Properties
Authors: Cotterill Erin L. , Gomes Tiago C. , Teare Amélie C. P. , Jaberi Yasmeen , Dhindsa Jasveer S. , Boyle Paul D. , Rondeau‐Gagné Simon , Gilroy Joe B. 
Published: September 2024

AbstractSince the Nobel prize winning discovery that polyacetylene could act as a semiconductor, there has been tremendous efforts dedicated to understanding and harnessing the unusual properties of π‐conjugated polymers. Much of this research has focused on the preparation of oligoynes and polyynes with well‐defined numbers of repeating alkyne units as models for carbyne. These studies are usually hampered by a structure‐property relationship where the stability of the resulting materials decrease with the incorporation of additional alkyne units. Here, we describe a series of oligoynes, with up to 12 alkyne units, where electron‐rich [Pt(PBu3)2]2+ units are incorporated at the center of the oligoyne backbones which are capped by electron‐poor BF2 formazanate dyes. These compounds exhibit excellent stability and solubility, panchromatic absorption, and redox activity characteristic of their structural components. These traits facilitated thin‐film studies of extended oligoyne materials, where it is shown that incorporating [Pt(PBu3)2]2+ units leads to smoother films, decreased conductivity on the microscale, and increased conductivity on the nanoscale when compared to metal‐free analogs. Remarkably, our oligoynes have superior conductivity compared to the ubiquitous poly(3‐hexylthiophene) semiconductor.
Modelling and parameter identification of penicillin fermentation using physics‐informed neural networks
Authors: Zhao Siqi , Zhao Zhonggai , Liu Fei 
Published: September 2024

AbstractWith the rapid development of machine learning technology and computer science, artificial neural networks have become an effective and popular method in the existing modelling research of penicillin fermentation process. Although these networks can capture the complexity of the fermentation process, they may lead to overfitting and require large amounts of data. In addition, the inference of the model on the data may not satisfy the physical laws. In this paper, a penicillin fermentation modelling method based on physics‐informed neural networks is proposed. The fermentation mechanism equations are combined with the neural networks to develop the model as constraints. First, a general penicillin fermentation mechanism model is built according to known prior knowledge, and then its unknown nonlinear dynamic parameters are identified by physics‐informed neural networks. Finally, the successfully trained model exhibits a high prediction accuracy, which not only satisfies the physical laws in the loss function, but also verifies the effectiveness of the proposed mechanism model.
Synthesis, anticancer activity and mechanism of action of Fe(III) complexes
Authors: Zhao Xiaoqian , Qian Ying , Hu Shanshan , Tian Yingbiao 
Published: September 2024

AbstractTo inhibit the growth and metastasis of triple‐negative breast cancer (TNBC), two Fe(III) thiosemicarbazone complexes (Fe1 and Fe2) were designed and synthesized. The structures of the Fe(III) complexes were characterized by single crystal X‐ray diffraction. The antiproliferative activity of Fe1 and Fe2 against four cancer lines (MDA‐MB‐231, T98G, HepG2, 143B) and human renal proximal tubular epithelial cell line (HK‐2) was evaluated by MTT assay. Among all cells, Fe2 showed significant cytotoxicity to TNBC cells (MDA‐MB‐231), with an IC50 value of 12.38 μM. Furthermore, Fe2 showed less toxicity to HK‐2 cells. The two Fe(III) complexes can produce excess of reactive oxygen species, decrease of mitochondrial membrane potential, and induce DNA damage, then lead to apoptosis of MDA‐MB‐231 cells. In addition, Fe1 and Fe2 can also inhibit migration and invasion of MDA‐MB‐231 cells. This study provides guidance for the development of metal complexes that inhibit the growth and metastasis of TNBC.