bluuebunny/crossref_metadata_2025_split huggingface dataset:
Boosting Excited‐State Energy Transfer by Anchoring Dipole Orientation in Binary Thermally Activated Delayed Fluorescence/J‐Aggregate Assemblies
Authors: Ma Zhuoming , Guo Zilong , Gao Yixuan , Wang Yaxin , Du Min , Han Yandong , Xue Zheng , Yang Wensheng , Ma Xiaonan 
Published: April 2024

AbstractFörster resonance energy transfer (FRET) has been widely applied in fluorescence imaging, sensing and so on, while developing useful strategy of boosting FRET efficiency becomes a key issue that limits the application. Except optimizing spectral properties, promoting orientation factor (κ2) has been well discussed but rarely utilized for boosting FRET. Herein, we constructed binary nano‐assembling of two thermally activated delayed fluorescence (TADF) emitters (2CzPN and DMAC‐DPS) with J‐type aggregate of cyanine dye (C8S4) as doping films by taking advantage of their electrostatic interactions. Time‐resolved spectroscopic measurements indicated that 2CzPN/Cy‐J films exhibit an order of magnitude higher kFRET than DMAC‐DPS/Cy‐J films. Further quantitative analysing on kFRET and kDET indicated higher orientation factor (κ2) in 2CzPN/Cy‐J films play a key role for achieving fast kFRET, which was subsequently confirmed by anisotropic measurements. Corresponding DFT/TDDFT calculation revealed strong “two‐point” electrostatic anchoring in 2CzPN/Cy‐J films that is responsible for highly orientated transitions. We provide a new strategy for boosting FRET in nano‐assemblies, which might be inspired for designing FRET‐based devices of sensing, imaging and information encryption.
Opportunities of MXenes in Heterogeneous Catalysis: V2C as Aerobic Oxidation Catalyst
Authors: Dhakshinamoorthy Amarajothi , Ramírez‐Grau Rubén , Garcia Hermenegildo , Primo Ana 
Published: April 2024

AbstractMXenes are two‐dimensional nanomaterials having alternating sheets of one atom‐thick early transition metal layer and one atom‐thick carbide or nitride layer. The external surface contains termination groups, whose nature depends on the etching agent used in the preparation procedure from the MAX phase. The present concept proposes that, due to their composition, the metal‐surface termination groups make MXenes particularly suited as heterogeneous catalysts for some reactions. This proposal comes from the consideration that early transition metal atoms bonded to hydroxyl and oxo groups are a general type of active sites in heterogeneous catalysis and that similar catalytic centers can also be present in the MXene structure. After having presented the concept, we have selected V2C Mxene as an example to illustrate its catalytic activity and to show how the catalytic performance varies when the surface groups are modified. As a test reaction, we selected the aerobic oxidation of indane to the corresponding indanol/indanone mixture using molecular oxygen as terminal oxidizing reagent. Two previously reported procedures to modify the surface groups, namely surface dehydroxylation by thermal treatment under diluted hydrogen flow and surface oxidation with ammonium persulfate to convert some surface groups into oxo groups were used, observing in both cases a decrease in the catalytic activity of V2C. Based on this, VIII/IV‐OH are proposed as catalytic centers in this aerobic oxidation. Overall, the present concept shows the merits of MXenes in heterogeneous catalysis, based on their chemical composition and the surface functionality.
Two Hydroxyfluorooxoborates Achieving Deep‐Ultraviolet Cutoff Edges and Moderate Birefringence by Assembling Multi‐Anionic Groups
Authors: Cheng Huanhuan , Li Xiaojing , Pan Shilie , Yang Zhihua 
Published: April 2024

AbstractAssembling multi‐anionic groups is conducive to utilizing respective advantage to achieve the enhancement of optical performance. Two new hydroxyfluorooxoborates, Ama2‐Rb2B3O3F4(OH) and K8Cs2B15O14(OH)7F20 ⋅ H2O with [B3O3F4(OH)] six‐membered rings were synthesized for the first time. The title compounds exhibit short ultraviolet cutoff edges (<200 nm) and K8Cs2B15O14(OH)7F20 ⋅ H2O possesses a moderate experimental refractive index difference of 0.051@546 nm.
Generation and Identification of the Trifluorosilylarsinidene F3SiAs and Isomeric Perfluorinated Arsasilene FAsSiF2
Authors: Deng Guohai , Riedel Sebastian 
Published: April 2024

AbstractThe trifluorosilylarsinidene F3SiAs in the triplet ground state has been generated through the reaction of laser‐ablated silicon atoms with AsF3 in cryogenic Ne‐ and Ar‐matrices. The reactions proceed with the initial formation of perfluorinated arsasilene FAsSiF2 in the singlet ground state by two As−F bonds insertion reaction on annealing. The trifluorosilylarsinidene F3SiAs was formed via F‐migration reactions of FAsSiF2 under irradiation at UV light (λ = 275 nm). The characterization of FAsSiF2 and F3SiAs by IR matrix‐isolation spectroscopy is supported by computations at CCSD(T)‐F12/aug‐cc‐pVTZ and B3LYP/aug‐cc‐pVTZ levels of theory.
Application of artificial neural networks and Langmuir and Freundlich isotherm models to the removal of textile dye using biosorbents: A comparative study among methodologies
Authors: Petroli Gustavo , Brocardo de Leon Vitória , Di Domenico Michele , Batista de Souza Fernanda , Zanini Brusamarello Claiton 
Published: April 2024

AbstractAdsorption isotherms are valuable tools for describing the interaction between adsorbate and adsorbent since they demonstrate the equilibrium relationship. The Langmuir and Freundlich models are the most commonly used isotherm models to describe these relationships; still, they cannot consistently deliver efficient results due to the assumptions of the model not predicting more complex situations as occurs in biosorption. Artificial neural networks (ANN) are a set of algorithms modelled loosely after the human brain and are designed to recognize patterns. The ANN tool can overcome problems isotherm models have in describing the interactions mentioned and help define the best conditions for a given adsorption process. This paper reports the application of ANNs for predicting the removal efficiency of textile dye Neolan Black WA (Acid Black 52) using orange peel and sugarcane bagasse as biosorbents. The Freundlich, Langmuir, pseudo‐first‐order, and pseudo‐second‐order models were applied and compared to the ANN model. The parameters evaluated were initial dye concentration (10–600 mg/L), final dye concentration (0–83.44 mg/L), biosorbent mass (1.5 g), pH (2), and contact time of dye (0.167–24 h). Two classes of ANNs, Elman and feed‐forward networks, were tested with a mean square error of 0.0212 and 0.7274 for the isotherm and kinetics, respectively. Compared to the conventional isotherm and kinetic models, the Elman network predicted the amount adsorbed by the biosorbents with higher precision, acquiring a determination coefficient of 0.9998 and a mean square error of 8.75 × 10−5.
Chemists Invent Drugs and Drugs Save Lives**
Authors: Weaver Donald F. 
Published: April 2024

AbstractDrug molecules are the centrepiece of modern medical therapies, providing relief from pain, combatting infections and providing a myriad of other therapeutic effects. The quest for new and improved drug molecules drives medical research, and the introduction of a new drug frequently becomes a newsworthy event capturing the attention of the press and general public. And yet, misconceptions abound. Often, the general public thinks that drug molecules are designed, created, and invented by physicians rather than chemists – a misunderstanding that is merely one aspect of a widespread general underappreciation of the role of chemistry in the health and socioeconomic well‐being of humankind. Chemistry as a discipline needs to change this narrative. Our journals, conferences, societies, mass media presence and social media postings need to better inform the general public about the societal value of chemistry. Though it is an arduous and time‐demanding process, chemists, both in academia and industry, invent the drugs that are advancing medical care. We chemists need to do a better job educating policy makers, politicians, opinion leaders and fundraisers about the valuable contributions of chemistry. We need to have people know what we do, and why we became chemists; we need to engage the general public.
Discovery and in vitro Evaluation of Novel Serotonin 5‐HT2A Receptor Ligands Identified Through Virtual Screening
Authors: Zięba Agata , Bartuzi Damian , Stępnicki Piotr , Matosiuk Dariusz , Wróbel Tomasz M. , Laitinen Tuomo , Castro Marián , Kaczor Agnieszka A. 
Published: April 2024

AbstractThe 5‐HT2A receptor is a molecular target of high pharmacological importance. Ligands of this protein, particularly atypical antipsychotics, are useful in the treatment of numerous mental disorders, including schizophrenia and major depressive disorder. Structure‐based virtual screening using a 5‐HT2A receptor complex was performed to identify novel ligands for the 5‐HT2A receptor, serving as potential antidepressants. From the Enamine screening library, containing over 4 million compounds, 48 molecules were selected for subsequent experimental validation. These compounds were tested against the 5‐HT2A receptor in radioligand binding assays. From the tested batch, six molecules were identified as ligands of the main molecular target and were forwarded to a more detailed in vitro profiling. This included radioligand binding assays at 5‐HT1A, 5‐HT7, and D2 receptors and functional studies at 5‐HT2A receptors. These compounds were confirmed to show a binding affinity for at least one of the targets tested in vitro. The success rate for the inactive template‐based screening reached 17 %, while it was 9 % for the active template‐based screening. Similarity and fragment analysis indicated the structural novelty of the identified compounds. Pharmacokinetics for these molecules was determined using in silico approaches.
Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts
Authors: Bhattacharyya Himangshu Pratim , Sarma Manabendra 
Published: April 2024

AbstractIn recent times, the theoretical prediction of catalytic efficiency is of utmost urgency. With the advent of density functional theory (DFT), reliable computations can delineate a quantitative aspect of the study. To this state‐of‐the‐art approach, valuable incorporation would be a tool that can acknowledge the efficiency of a catalyst. In the current work, we developed the efficiency conceptualization model (ECM) that utilizes the quantum mechanical tool to achieve efficiency in terms of turnover frequency (TOF). Twenty‐six experimentally designed transition metal (TM) water oxidation catalysts were chosen under similar experimental conditions of temperature, pressure, and pH to execute the same. The computations conclude that the Fe‐based [Fe(OTf)2(Me2Pytacn)] (MWOC‐17) is a highly active catalyst and, therefore, can endure for more time in the catalytic cycle. Our results conclude that the Ir‐based catalysts [Cp*Ir(κ2‐N,O)X] with MWOC‐23: X=Cl; and MWOC‐24: X=NO3 report the highest computed turnover numbers (TONs),
of 406 and 490 against the highest experimental TONs,
of 1200 and 2000 respectively, whereas the Co‐based [Co(12‐TMC)]2+ (MWOC‐19) has the lowest TONs (
=19, τexperimental TON=16) among the chosen catalysts and thereby successful in corroborating the previous experimental results.
Supported Ionic Liquid‐Phase Materials (SILP) as a Multifunctional Group of Highly Stable Modifiers and Hardeners for Carbon and Flax Epoxy Composites
Authors: Zielinski Dawid , Szpecht Andrea , Kukawka Rafal , Dzialkowska Joanna , Pietrowski Mariusz , Zielinski Michal , Palacz Magdalena , Nadobna Paulina , Smiglak Marcin 
Published: April 2024

AbstractThis paper introduces a novel approach to enhance epoxy resin formulations by using SILP materials as multifunctional hardeners and fillers in composite structures reinforced with carbon and flax fibers. This study explores the integration of ionic liquids (ILs) onto a silica support structure, presenting various permutations involving silica selection, ionic liquid choice, and concentration. The focus of this study was to elucidate the influence of SILP on resin curing ability and the mechanical properties of the resulting composites. Detailed research was conducted, including Brunauer‐Emmett‐Teller analysis (BET) for SILP materials and curing characterization for epoxy resin formulations with different SILP materials. Furthermore, the mechanical properties of the obtained composites were determined by Scanning Electron Microscopy analysis (SEM) (the force at break, the maximum elongation at break, tensile strength, and modulus of elasticity). Through SILP incorporation, the mechanical properties of composites, including the modulus of elasticity and tensile strength, are substantially improved, a phenomenon akin to traditional filler effects. The findings highlight SILP materials as prospective candidates for concurrent hardening and filling roles within composites (through a single‐step procedure, with prolonged storage stability and controlled processing conditions), particularly pertinent as the composite industry veers toward epoxy bioresins necessitating liquefaction via temperature application.
Bacterial Pathogenesis: Assessment of Intracellular Positioning of Pathogen‐Containing Vacuoles During Infection
Authors: Nasser Farah , Oke Mosopefoluwa T. , Knezevic Sara , D'Costa Vanessa M. 
Published: April 2024

AbstractIntracellular bacterial pathogens implement a diverse array of strategies to target host cells and establish infection. For vacuolar pathogens, the process of pathogen‐containing vacuole movement within host cells, termed intracellular trafficking, is central to both pathogen survival and infection progression. Typically a process mediated by secreted virulence factors that manipulate the host cytoskeletal machinery, internalized pathogen‐containing vacuoles traffic to the site of replication to establish a unique replicative niche, and if applicable, traffic back toward the host cell periphery for cell‐to‐cell spread. As such, the intracellular positioning of pathogen‐containing vacuoles represents a fundamental measure of infection progression. Here, we describe a fluorescence microscopy‐based method to quantitatively assess bacterial intracellular positioning, using Salmonella enterica serovar Typhimurium infection of epithelial cells as a model. This experimental approach can be modified to study infection in diverse host cell types, and with a broad array of pathogens. The system can also be adapted to examine the kinetics of infection, identify secreted virulence factors that mediate host trafficking, investigate host factors that are targeted by the pathogen for trafficking, and assess functional domains within a virulence factor responsible for mediating the phenotype. Collectively, these tools can provide fundamental insight into the pathogenesis of a diverse array of intracellular bacterial pathogens, and new host factors that are hijacked to mediate infection. © 2024 The Authors. Current Protocols published by Wiley Periodicals LLC.Basic Protocol 1: Culture and preparation of host cellsAlternate Protocol: Culture and preparation of host cells to assess host factor contribution to bacterial positioningBasic Protocol 2: Infection of epithelial cells with S. TyphimuriumBasic Protocol 3: Fluorescence staining for analysis of bacterial positioningBasic Protocol 4: Fluorescence microscopy analysis of bacterial positioning
Mitochondrial dysfunction induced by HIF‐1α under hypoxia contributes to the development of gastric mucosal lesions
Authors: Xiao Yuelin , Liu Xianzhi , Xie Kaiduan , Luo Jiajie , Zhang Yiwang , Huang Xiaoli , Luo Jinni , Tan Siwei 
Published: April 2024

AbstractIntroductionHypoxia is an important characteristic of gastric mucosal diseases, and hypoxia‐inducible factor‐1α (HIF‐1α) contributes to microenvironment disturbance and metabolic spectrum abnormalities. However, the underlying mechanism of HIF‐1α and its association with mitochondrial dysfunction in gastric mucosal lesions under hypoxia have not been fully clarified.ObjectivesTo evaluate the effects of hypoxia‐induced HIF‐1α on the development of gastric mucosal lesions.MethodsPortal hypertensive gastropathy (PHG) and gastric cancer (GC) were selected as representative diseases of benign and malignant gastric lesions, respectively. Gastric tissues from patients diagnosed with the above diseases were collected. Portal hypertension (PHT)‐induced mouse models in METTL3 mutant or NLRP3‐deficient littermates were established, and nude mouse gastric graft tumour models with relevant inhibitors were generated. The mechanisms underlying hypoxic condition, mitochondrial dysfunction and metabolic alterations in gastric mucosal lesions were further analysed.ResultsHIF‐1α, which can mediate mitochondrial dysfunction via upregulation of METTL3/IGF2BP3‐dependent dynamin‐related protein 1 (Drp1) N6‐methyladenosine modification to increase mitochondrial reactive oxygen species (mtROS) production, was elevated under hypoxic conditions in human and mouse portal hypertensive gastric mucosa and GC tissues. While blocking HIF‐1α with PX‐478, inhibiting Drp1‐dependent mitochondrial fission via mitochondrial division inhibitor 1 (Mdivi‐1) treatment or METTL3 mutation alleviated this process. Furthermore, HIF‐1α influenced energy metabolism by enhancing glycolysis via lactate dehydrogenase A. In addition, HIF‐1α‐induced Drp1‐dependent mitochondrial fission also enhanced glycolysis. Drp1‐dependent mitochondrial fission and enhanced glycolysis were associated with alterations in antioxidant enzyme activity and dysfunction of the mitochondrial electron transport chain, resulting in massive mtROS production, which was needed for activation of NLRP3 inflammasome to aggravate the development of the PHG and GC.ConclusionsUnder hypoxic conditions, HIF‐1α enhances mitochondrial dysfunction via Drp1‐dependent mitochondrial fission and influences the metabolic profile by altering glycolysis to increase mtROS production, which can trigger NLRP3 inflammasome activation and mucosal microenvironment alterations to contribute to the development of benign and malignant gastric mucosal lesions.
Explainable artificial intelligence for feature selection in network traffic classification: A comparative study
Authors: Khani Pouya , Moeinaddini Elham , Abnavi Narges Dehghan , Shahraki Amin 
Published: April 2024

AbstractOver the past decade, there has been a growing surge of interest in leveraging artificial intelligence and machine learning models to address real‐world challenges within the field of telecommunications and networking. Among these challenges, network traffic classification has consistently remained a key focal point within the community. The emergence of new paradigms such as internet of things has added complexity to this challenge, owing to the diverse array of traffic classes it introduces. This complexity is further compounded when dealing with encrypted traffic data. In the context of this paper, we employ explainable artificial intelligence (XAI) techniques to offer insightful explanations for the task of classifying encrypted network traffic. Our approach involves presenting a ranked list of the model's input features, organized based on their significance in influencing the classifier's predictions. These ranked lists shed light on the underlying functionality of the encrypted traffic classification model, enabling users to discern which features hold greater importance in shaping the model's output by harnessing the insights provided by XAI approaches. Moreover, we carry out a quantitative assessment and comparison of the results generated by these XAI methods and outputs of three other conventional, widely adopted feature selection approaches, utilizing them as feature selection techniques when applied to a convolutional neural network for classifying data from the CIC‐Darknet2020 and CIC‐IDS2017 datasets. The results show that XAI techniques have high performance in feature selection for network traffic classification.
Berry beverages: From bioactives to antidiabetes properties and beverage processing technology
Authors: Yin Shipeng , Niu Liqiong , Zhang Jian , Yang Wei , Liu Yuanfa 
Published: April 2024

AbstractBeverages with nutritional functional properties constitute one of the fastest‐growing segments in the food industry. Beverages produced with berries as raw materials, owing to their richness in various beneficial substances (such as fiber, vitamins, minerals, and bioactive phytochemicals), have emerged as integral components of nutritional functional beverages. In this review, we summarize the bioactive polyphenols present in berry beverages and discuss the potential properties of berries from an antidiabetic perspective. The application and impact of new technologies in the processing and production of berry beverages are also explored. Additionally, the review addresses the challenges and prospects faced by industrial development in berry beverage production. Our objective is to provide valuable information for food researchers and the berry beverage production industry, facilitating the production of highly nutritious drinks that appeal to consumers.
Photoelectrocatalysis for Hydrogen Evolution Ventures into the World of Organic Synthesis
Authors: Sportelli Giuseppe , Marchi Miriam , Fornasiero Paolo , Filippini Giacomo , Franco Federico , Melchionna Michele 
Published: April 2024

AbstractThe use of light as a catalytic prompt for the synthesis of industrial relevant compounds is widely explored in the past years, with a special consideration over the hydrogen evolution reaction (HER). However, semiconductors for heterogeneous photocatalysis suffer from fast charge recombination and, consequently, low solar‐to‐hydrogen efficiency. These drawbacks can be mitigated by coupling photocatalysts with an external circuit that can physically separate the photogenerated charge carriers (electrons and holes). For this reason, photoelectrochemical (PEC) production of hydrogen is under the spotlight as promising green and sustainable technique and widely investigated in numerous publications. However, considering that a significant fraction of the hydrogen produced is used for reduction processes, the development of PEC devices for direct in situ hydrogenation can address the challenges associated with hydrogen storage and distribution. This Perspective aims at highlighting the fundamental aspects of HER from PEC systems, and how these can be harnessed toward the implementation of suitable settings for the hydrogenation of organic compounds of industrial value.