bluuebunny/crossref_metadata_2025 huggingface dataset:
Disruption of salt bridge interactions in the inter‐domain cleft of the tubulin‐like protein FtsZ of Escherichia coli makes cells sensitive to the cell division inhibitor PC190723
Authors: Poddar Sakshi Mahesh , Chakraborty Joyeeta , Gayathri Pananghat , Srinivasan Ramanujam
Published: September 2024

FtsZ forms a ring‐like assembly at the site of division in bacteria. It is the first protein involved in the formation of the divisome complex to split the cell into two halves, indicating its importance in bacterial cell division. FtsZ is an attractive target for developing new anti‐microbial drugs to overcome the challenges of antibiotic resistance. The most potent inhibitor against FtsZ is PC190723, which is effective against all strains and species of Staphylococcus, including the methicillin‐ and multi‐drug‐resistant Staphylococcus aureus and strains of Bacillus. However, FtsZs from bacteria such as E. coli, Streptococcus, and Enterococcus were shown to be resistant to this inhibitor. In this study, we provide further evidence that the three pairwise bridging interactions, between residues S227 and G191, R307 and E198 and D299 and R202, between S7, S9, S10 β‐strands and the H7 helix occlude the inhibitor from binding to E. coli FtsZ. We generated single, double and triple mutations to disrupt those bridges and tested the effectiveness of PC190723 directly on Z‐ring assembly in vivo. Our results show that the disruption of S227‐G191 and R307‐E198 bridges render EcFtsZ highly sensitive to PC190723 for Z‐ring assembly. Ectopic expression of the double mutants, FtsZ S227I R307V results in hypersensitivity of the susceptible E. coli imp4213 strain to PC190723. Our studies could further predict the effectiveness of PC190723 or its derivatives towards FtsZs of other bacterial genera.
Nanobubbles in Ultrapure Water Can Self‐Propel
Authors: Bakalis Evangelos , Efthymiopoulos Pavlos , Lugli Francesca , Mitropoulos Athanasios C. , Kyzas George Z. , Zerbetto Francesco
Published: September 2024

Nanobubbles are sub‐ micron‐sized gas entities that find applications in a wide range of scientific fields. Typically, they are thought to diffuse according to Brownian motion. We report the existence of self‐propelled motion of oxygen bulk nanobubbles in ultrapure water at body temperature. Their motion, to a large extent, is self‐affine; there are different scaling exponents along the x‐ and y‐axes as well as for the lateral displacement. We use fractal analysis, and we calculate the structure function, the normalised velocity autocorrelation function, the skewness, and the kurtosis. All descriptors attest the existence of a quasi‐Gaussian stochastic process, which is classified as fractional Brownian motion. More than 50 % of the trajectories along the x‐axis follow superdiffusion, while this amount drops to 30 % for motion along the y‐axis as a result of the asymmetry of the field of view.
Recent Advances of Organic‐Inorganic Hybrid Fluorescent Hyperbranched Polymer: Synthesis, Performance Regulation Strategies and Applications
Authors: He Yanyun , Rui Wu , Yan Zhao , Feng Weixu , Zhao Chenyu , Yan Hongxia
Published: September 2024

The organic‐inorganic hybrid fluorescent hyperbranched polymer, including hyperbranched polysiloxane and hyperbranched polyborate, have attracted much attention due to their excellent optical properties and wide range of applications. Hyperbranched polysiloxane and polyborates, prepared by introducing Si or B elements into organic polymer chains at the molecular level through rational molecular design and novel synthesis methods, exhibit outstanding photophysical properties as an indispensable branch of organic‐inorganic hybrid fluorescent materials. Herein, this review highlights the recent research progress on hyperbranched polysiloxanes and hyperbranched polyborates, including strategies for regulating their emission wavelengths, quantum yields, and fluorescence lifetimes, potential emission mechanisms, and various applications. Finally, some challenges and promising future directions in the field of organic‐inorganic hybrid fluorescent polymers are summarized.
Preparation of Metal‐Supported Nanostructured Zeolite Catalysts and their Applications in the Upgrading of Biomass‐Derived Furans: Advances and Prospects
Authors: Pornsetmetakul Peerapol , Maineawklang Narasiri , Wattanakit Chularat
Published: September 2024

The development of platform chemicals derived from biomass, in particular, 5‐hydroxymethylfurfural (5‐HMF) and furfural (FUR), is of crucial importance in biorefinery. Over the past decades, metal‐supported nanostructured zeolites, in particular, metal‐supported hierarchically porous zeolites or metal‐encapsulated zeolites, have been extensively elaborated because of their multiple functionalities and superior properties, for example, shape‐selectivity, (hydro)thermal stability, tunable acidity and basicity, redox properties, improved diffusion, and intimacy of multiple active sites. In this review, the effects of such properties of metal‐supported nanostructured zeolites on the enhanced catalytic performances in furanic compound upgrading are discussed. In addition, the recent rational design of metal‐supported nanostructured zeolites is exemplified. Consequently, the ongoing challenges for further developing metal‐supported nanostructured zeolites‐based catalysts and their applications in HMF and FUR upgrading are identified.
Triplet State‐Promoted Kumada‐Corriu Coupling Catalyzed by Hydrotris(3,5‐diisopropylpyrazolyl)boratocobalt(III)diiodide
Authors: Wang Zekun , Cornaton Yann , Djukic Jean‐Pierre
Published: September 2024

The Kumada‐Corriu hetero‐coupling between an halogeno‐arene and an arylmagnesiumbromide can be catalyzed with yields >80 % by the new hydrotris(3,5‐diisopropylpyrazolyl)boratocobalt(III)diiodide, i. e. TpiPrCoI2. The catalysis, which is significantly improved upon exposure to light as compared to darkness, is determined by the coexistence of low and high spin states in a respective ratio of ~3 : 2 for the crucial “TpiPrCoAr2” intermediate. The pivotal cobalt(I) TpiPrCo(I)(thf)n intermediate is shown to be exclusively a triplet state in the ground state with a measured μeff value of 3.08 μB at 293 K in C6D6. DFT investigations confirm the key role of triplet states for the bisaryl‐cobalt(III) intermediates in that they provide a reaction pathway with much lower activation barriers as compared to the singlet state. The low‐to‐high spin state transition in THF enhances the reactivity of the “TpiPrCoAr2” intermediate, which changes its coordination geometry from singlet spin state 18 electron OC‐6 TpiPrCoAr2(thf) to a triplet spin state 16 electron SPY‐5 TpiPrCoAr2 where the TpiPr ligand adopts a nearly κ2 bonding mode. The quantitative Independent Gradient Model analysis of the noncovalent interactions that prefigure the C−C covalent bond in the key Co(Ar)2 intermediates informs of the peculiar importance of the singlet to triplet spin state crossover in catalysis.
Synthesis of Anthracene‐Based Mechanofluorochromic Molecules and Their Differential Mechanochromic Effects Triggered by Nitrogen Atoms
Authors: Yu Hao , Li Meng , Chen Xiong , Han Ningxu , Xu Zihan , Wang Ming
Published: September 2024

To investigate the influence of nitrogen atoms on the mechanofluorochromic (MFC) properties, three novel anthracene‐based MFC compounds were designed and synthesized, and the effects of nitrogen atom position changes on their photophysical properties and MFC properties were deeply explored. The structure of the three compounds maintains the anthracene and enone portions unchanged, with only subtle adjustments made to the position of the nitrogen atom in the pyridine moiety. Experimental verification revealed that these three anthracene‐based compounds exhibit almost identical photophysical properties in solution but display significantly different fluorescence colors and distinct MFC properties in the solid state. The findings of this study not only offer a new perspective for understanding the MFC mechanism of anthracene‐based compounds but also provide valuable insights for the design and development of novel MFC molecules.
Exploring the impact of myoglobin from red meat on intestinal function: Insights from mouse and cell models
Authors: Jiang Shuai , Xue Dejiang , Li Qian , Shan Kai , Zhang Miao , Zhou Guanghong , Li Chunbao
Published: September 2024

Excessive intake of red meat may cause damage to colorectal tissue but not cause significant damage to the small intestine. However, the underlying mechanism is not clear. In this study, the effect of myoglobin extracted from red meat was explored on the intestinal barrier function of the mice, and its potential mechanism was elucidated through cell culture experiments. Exclusively high‐dose myoglobin (3.39%, equivalent to 450 g red meat per day for human) resulted in marked intestinal permeability with increased levels of serum endotoxin, diamine oxidase, and d‐lactate but reduced the mRNA levels of tight junction proteins and mucin 2 in the duodenal and colonic tissues. The diet also increased free iron and heme levels in the duodenal and colonic tissues, leading to higher level of oxidative stress and inflammatory response. Metabolomic analysis of colonic contents showed that exclusively high‐dose myoglobin altered the relative content of indole and its derivatives, phenolic compounds, and 5‐hydroxy‐l‐tryptophan by regulating tryptophan metabolism and kynurenine cycle and destroying intestinal homeostasis. The very high myoglobin hydrolysate induced oxidative stress and apoptosis more seriously in HT29 cells than in INT407 cells, which could be the main reason for more severe colon injury. Nevertheless, normal low‐dose intake (0.38% myoglobin, equivalent to 50 g per day for human) did not show the above‐mentioned harmful effects. The findings provided a risk assessment for the dosage of red meat intake and new insights into the relationship between red meat intake and intestinal health.
Abnormal multimodal neuroimaging patterns associated with social deficits in male autism spectrum disorder
Authors: Wei Long , Xu Xin , Su Yuwei , Lan Min , Wang Sifeng , Zhong Suyu
Published: September 2024

Atypical social impairments (i.e., impaired social cognition and social communication) are vital manifestations of autism spectrum disorder (ASD) patients, and the incidence rate of ASD is significantly higher in males than in females. Characterizing the atypical brain patterns underlying social deficits of ASD is significant for understanding the pathogenesis. However, there are no robust imaging biomarkers that are specific to ASD, which may be due to neurobiological complexity and limitations of single‐modality research. To describe the multimodal brain patterns related to social deficits in ASD, we highlighted the potential functional role of white matter (WM) and incorporated WM functional activity and gray matter structure into multimodal fusion. Gray matter volume (GMV) and fractional amplitude of low‐frequency fluctuations of WM (WM‐fALFF) were combined by fusion analysis model adopting the social behavior. Our results revealed multimodal spatial patterns associated with Social Responsiveness Scale multiple scores in ASD. Specifically, GMV exhibited a consistent brain pattern, in which salience network and limbic system were commonly identified associated with all multiple social impairments. More divergent brain patterns in WM‐fALFF were explored, suggesting that WM functional activity is more sensitive to ASD's complex social impairments. Moreover, brain regions related to social impairment may be potentially interconnected across modalities. Cross‐site validation established the repeatability of our results. Our research findings contribute to understanding the neural mechanisms underlying social disorders in ASD and affirm the feasibility of identifying biomarkers from functional activity in WM.
Computational Synthesis of Histological Stains: A Step Toward Virtual Enhanced Digital Pathology
Authors: Salvi Massimo , Michielli Nicola , Salamone Lorenzo , Mogetta Alessandro , Gambella Alessandro , Molinaro Luca , Papotti Mauro , Molinari Filippo
Published: September 2024

Histological staining plays a crucial role in anatomic pathology for the analysis of biological tissues and the formulation of diagnostic reports. Traditional methods like hematoxylin and eosin (H&E) primarily offer morphological information but lack insight into functional details, such as the expression of biomarkers indicative of cellular activity. To overcome this limitation, we propose a computational approach to synthesize virtual immunohistochemical (IHC) stains from H&E input, transferring imaging features across staining domains. Our approach comprises two stages: (i) a multi‐stage registration framework ensuring precise alignment of cellular and subcellular structures between the source H&E and target IHC stains, and (ii) a deep learning‐based generative model which incorporates functional attributes from the target IHC stain by learning cell‐to‐cell mappings from paired training data. We evaluated our approach of virtual restaining H&E slides to simulate IHC staining for phospho‐histone H3, on inguinal lymph node and bladder tissues. Blind pathologist assessments and quantitative metrics validated the diagnostic quality of the synthetic slides. Notably, mitotic counts derived from synthetic images exhibited a strong correlation with physical staining. Moreover, global and stain‐specific metrics confirmed the high quality of the synthetic IHC images generated by our approach. This methodology represents an important advance in automated functional restaining, achieved through robust registration and a model trained on precisely paired H&E and IHC data to transfer functions cell‐by‐cell. Our approach forms the basis for multiparameter histology analysis and comprehensive cohort staining using only digitized H&E slides.
Interprofessional team‐based care in the community pharmacy setting: A summary of existing models and best practice recommendations
Authors: Irwin Adriane N. , Marciniak Macary Weck , Awad Reham , Cadiz Christine L. , Cook Sarah Grace , Herbert Sophia M. C. , Lee Joyce Y. , Orth Lucas E. , Szwak Jennifer A.
Published: September 2024

Community pharmacies are rapidly becoming destinations for health services beyond medication dispensing. Delivery models for community‐based services have become increasingly complex, creating expanded opportunities and necessitating collaboration between pharmacists in the community setting and other health care professionals. As a result, it is essential to articulate best practices and recommendations to assist stakeholders in responding to the changing landscape and optimize care for patients. This white paper provides a summary of published examples of interprofessional practice that include community pharmacies in the United States and internationally, and then adapts established guiding principles for interprofessional practice to the community pharmacy setting to outline a framework and specific recommendations for consideration. This framework highlights a need to place patients at the center of collaborative community‐based care models, have organizational leaders show a commitment to and establish an infrastructure for interprofessional collaboration that includes community‐based pharmacists, foster respect for community pharmacy practice, address communication and technology barriers in the health care system, and finally, embrace interprofessional learning in the community pharmacy setting. Addressing challenges and embracing opportunities is vital to accelerate practice transformation and further position community‐based pharmacists as essential members of interprofessional care teams.
Concentration‐dependent effects of the nerve agents cyclosarin and VX on cytochrome P450 in a HepaRG cell‐based liver model
Authors: Horn Gabriele , Frielingsdorf Franziska , Demel Tobias , Rothmiller Simone , Worek Franz , Amend Niko
Published: September 2024

The exposure to highly toxic organophosphorus (OP) compounds, including pesticides and nerve agents, is an ongoing medical challenge. OP can induce the uncontrolled overstimulation of the cholinergic system through inhibition of the enzyme acetylcholinesterase (AChE). The cytochrome P450 (CYP) enzymes in the liver play a predominant role in the metabolism of xenobiotics and are involved in the oxidative biotransformation of most clinical drugs. Previous research concerning the interactions between OP and CYP has usually focused on organothiophosphate pesticides that require CYP‐mediated bioactivation to their active oxon metabolites to act as inhibitors of AChE. Since there has been little data available concerning the effect of nerve agents on CYP, we performed a study with cyclosarin (GF) and O‐ethyl‐S‐[2‐(diisopropylamino)‐ethyl]‐methylphosphonothioate (VX) by using a well‐established, metabolically competent in vitro liver model (HepaRG cells). The inhibitory effect of the nerve agents GF and VX on the CYP3A4 enzyme was investigated showing a low CYP3A4 inhibitory potency. Changes on the transcription level of CYP and associated oxygenases were evaluated by quantitative reverse transcription polymerase chain reaction (qRT‐PCR) using the two nerve agent concentrations 250 nM and 250 μM. In conclusion, the results demonstrated various effects on oxygenase‐associated genes in dependence of the concentration and the structure of the nerve agent. Such information might be of relevance for potential interactions between nerve agents, antidotes or other clinically administered drugs, which are metabolized by the affected CYP, for example, for the therapy with benzodiazepines, that are used for the symptomatic treatment of OP poisoning and that require CYP‐mediated biotransformation.
Molecular fingerprint by omics‐based approaches in saliva from patients affected by SARS‐CoV‐2 infection
Authors: Pinto Gabriella , Gelzo Monica , Cernera Gustavo , Esposito Mariapia , Illiano Anna , Serpico Stefania , Pinchera Biagio , Gentile Ivan , Castaldo Giuseppe , Amoresano Angela
Published: September 2024

Clinical expression of coronavirus disease 2019 (COVID‐19) infectionis widely variable including fatal cases and patients with mild symptoms and a rapid resolution. We studied saliva from 63 hospitalized COVID‐19 patients and from 30 healthy controls by integrating large‐scale proteomics, peptidomics and targeted metabolomics to assess the biochemical alterations following the infection and to obtain a set of putative biomarkers useful for noninvasive diagnosis. We used an untargeted approach by using liquid chromatography–tandem mass spectrometry (LC–MS/MS) for proteomics and peptidomics analysis and targeted LC–multiple reaction monitoring/MS for the analysis of amino acids. The levels of 77 proteins were significantly different in COVID‐19 patients. Among these, seven proteins were found only in saliva from patients with COVID‐19, four were up‐regulated and three were down‐regulated at least five‐folds in saliva from COVID‐19 patients in comparison to controls. The analysis of proteins revealed a complex balance between pro‐inflammatory and anti‐inflammatory proteins and a reduced amount of several proteins with immune activity that possibly favours the spreading of the virus. Such reduction could be related to the enhanced activity of endopeptidases induced by the infection that in turn caused an altered balance of free peptides. In fact, on a total of 28 peptides, 22 (80%) were differently expressed in severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) and control subjects. The multivariate analysis of such peptides permits to obtain a diagnostic algorithm that discriminate the two populations with a high diagnostic efficiency. Among amino acids, only threonine resulted significantly different between COVID‐19 patients and controls, while alanine levels were significantly different between COVID‐19 patients with different severity. In conclusion, the present study defined a set of molecules to be detected with a quick and easy method based on mass spectrometry tandem useful to reveal biochemical alterations involved in the pathogenesis of such a complex disease. Data are available via ProteomeXchange with identifier PXD045612.
Unveiling the seroprevalence of human papillomavirus in Guangdong, China: Implications for vaccination strategies
Authors: Hu Ximing , Chen Yueling , Lin Weizhao , Ruan Qianqian , Chen Huimin , Li Xinxin , Deng Yingyin , Liang Chumin , Lin Huifang , Zeng Lilian , Sun Ning , Zhao Wei , Chen Liang , Yang Ying , Sun Limei , He Jianfeng , Sun Jiufeng
Published: September 2024

Seroepidemiological characteristics of human papillomavirus (HPV) in community residents reflect natural infection and can guide the reform of vaccination programs. A population‐based serological survey was conducted in Guangdong Province. Serum anti‐HPV IgG antibody levels were determined by an ELISA. Neutralizing antibodies against HPV6, 11, 16, and 18 were detected via a pseudovirus‐based neutralization assay (PBNA). A total of 5122 serum samples were collected from community residents, including 1989 males and 3133 females, in three cities of Guangdong Province. The rate of HPV IgG antibody positivity in females was 5.39% (95% CI: 4.6–6.2), which was greater than that in males (2.36%; 95% CI: 1.7–3.1). HPV IgG antibodies were more frequently detected in females aged 51–60 years (11.30%; 95% CI: 7.6–16.0), whereas in males, the detection increased with age and reached 4.94% (95% CI: 2.8–6.9) in the group aged ≥71 years. The seropositivity of neutralizing antibodies against HPV6 and 11 was greater than that against HPV16 and 18. The serum neutralizing antibody titers in individuals who received three doses of a vaccine were 7‐ to 12‐fold greater than those in individuals who did not receive the vaccine. The neutralizing antibody titers slightly decreased within 40 months and ranged from 0.038 to 0.057 log ED50 per month. A moderate consistency between the HPV ELISA and PBNA results was observed (Kappa score = 0.49, r = 0.249, 0.635, 0.382, and 0.466 for HPV6, 11, 16, and 18, respectively). The HPV seropositivity rate among healthy residents of Guangdong Province was found to be low among children and adolescents and to increase with age. The serum neutralizing antibody titers were significantly greater in the vaccine group than that in the control group, and this difference persisted over time, which indicated promising protection against HPV infection.
Influence of User‐Generated Content (UGC) in Social Media on the Intangible Cultural Heritage Preservation of Gen Z Tourists in the Digital Economy Era
Authors: Hua Yidi , Ding Lei , Dong Hongan , Lin Zhixuan
Published: September 2024

This study takes the stimulus‐organism‐response (SOR) model serving as the foundation, takes tourists' perception of user‐generated content (UGC) as the stimulus, and expands it into the two parts of form perception and authenticity perception at the same time; uses the destination image and the perceived value as the organism; and views tourists' intention of intangible cultural heritage (ICH) preservation as the response. An online survey was conducted to collect data for this study, resulting in the acquisition of 567 questionnaires that met the established validity criteria. It was concluded that factual (UGC) did not have a substantial influence on the perception of the destination and its perceived value. Moreover, tourists' perception of authenticity in terms of existence positively affected both the destination image and perceived value. The findings provide a theoretical foundation for future in‐depth research and practical guidance for stakeholders in ICH tourism to improve tourists' intention to preserve ICH.
Understanding the Role of the Shopping Experience in Explaining Tourists' Perceived Value and Behavioral Intention in African Markets
Authors: Badu‐Baiden Frank , Otoo Felix Elvis , Kim Seongseop (Sam)
Published: September 2024

Although the tourism shopping experience is growing in volume and importance, there is a lacuna about how the experiential facets of tourism shopping shape tourists' attitudes and behaviors. Therefore, this study aims to provide a broader understanding of this, by exploring the structural relationships between tourism shopping experiences, tourism shopping value, affective attachment, and behavioral intention. Data were sourced from 500 international tourists who had shopping experiences in Ghana. Results showed that experiential facets of in‐and‐out of store ambience, product, and store policy, all significantly inform hedonic and utilitarian shopping values. Both utilitarian and hedonic values positively influenced affective attachment and behavioral intention. The results of this study have academic and practical implications, as they shed light on understanding the cognition‐affect‐behavior relationships in a tourism shopping context.
Crises and the Demand for Tourism: A Territorial Perspective
Authors: Martínez‐Roget Fidel , Rodríguez Xosé A. , Loureiro Maria L.
Published: September 2024

This study analyzes jointly the effects of various types of crises on tourism demand in the 17 territories within Spain and how they affect distinct strands of tourism. Three very different crises are considered: the Great Recession, the Arab Spring, and the COVID‐19 pandemic. This paper proposes an objective classification of the Spanish provinces that considers the importance of tourism activity. The impacts of the crises are analyzed and compared with those obtained from a classification based on the geographical location of the provinces. We carry out the study by estimating dynamic panel data models that incorporate a generalized method of moments (GMM). The results report high significance levels for the persistence, price, and income variables. From a territorial perspective, and with the important exception of inland provinces, there are no significant differences in the variations in tourism demand. In light of these results, policy implications are discussed.
Conjugation of primary amine groups in targeted proteomics
Authors: Cai Yang
Published: September 2024

Primary amines, in the form of unmodified N‐terminus of peptide/protein and unmodified lysine residue, are perhaps the most important functional groups that can serve as the starting points in proteomic analysis, especially via mass spectrometry‐based approaches. A variety of multifunctional probes that conjugate primary amine groups through covalent bonds have been developed and employed to facilitate protein/protein complex characterization, including identification, quantification, structure and localization elucidation, protein–protein interaction investigation, and so forth. As an integral part of more accurate peptide quantification in targeted proteomics, isobaric stable isotope‐coded primary amine labeling approaches eventually facilitated protein/peptide characterization at the single‐cell level, paving the way for single‐cell proteomics. The development and advances in the field can be reviewed in terms of key components of a multifunctional probe: functional groups and chemistry for primary amine conjugation; hetero‐bifunctional moiety for separation/enrichment of conjugated protein/protein complex; and functionalized linker/spacer. Perspectives are primarily focused on optimizing primary amine conjugation under physiological conditions to improve characterization of native proteins, especially those associated with the surface of living cells/microorganisms.
Nonlinear frequency response analysis using MSC Nastran
Authors: Kumar Devesh , Carlson Dave , Kumar J. S. , Cao Jianming , Engelmann Bruce
Published: September 2024

Frequency response analysis often provides a great deal of information about the system response over the entire range of operation. This can be computationally expensive if time‐domain methods are used, especially for large structural models. Presence of non‐linearity in the system makes it difficult to employ standard frequency response analysis techniques, which are linear in nature. If the system contains mild‐nonlinearities and the response of the system can be assumed to be periodic, it is possible to obtain nonlinear frequency response of the system using harmonic balance techniques. This paper presents the application of the harmonic balance method for solving nonlinear structural dynamics problems. To improve robustness of the solution and capture unstable branches, the continuation procedure technique is included along with the harmonic balance method. The method developed has been implemented in MSC Nastran SOL 128.
Should electric vehicle purchase subsidies be linked with scrappage requirements?
Authors: Ankney Kevin , Leard Benjamin
Published: September 2024

We build a vehicle purchase and disposal model to analyze a policy that links a new electric vehicle (EV) purchase subsidy with a used gasoline vehicle scrappage requirement. We evaluate the policy based on changes in sales, scrappage, subsidy dollars spent, and emissions reductions. We find that linking a purchase subsidy with a scrappage requirement is expected to result in fewer new EV sales and carbon dioxide emissions reductions relative to a policy without linking. Our modeling reveals that these effects are due to trade‐in vehicle eligibility requirements and opportunity costs lowering additional participation in the linked policy. However, the linked policy significantly increases used vehicle scrappage and is more progressive than the unlinked policy. We find that emissions reductions due to additional scrappage are sensitive to how remaining miles of scrapped vehicles are replaced.
Investigation of synergistic effects of polyols and cellulose‐based reinforcements on kappa‐carrageenan films
Authors: Rathore Kalpana , Gorbel B. , Shakya Kaushal , Thejaswi K. , Das Sandip , Verma Vivek
Published: September 2024

This study investigates the synergistic effects of the incorporation of various plasticizers and reinforcing agents on the characteristics of κ‐carrageenan (kC) film. Different plasticizers, including polyols and glycols, were used to improve elongation at break, whereas nanoclay, urea and varied forms of cellulose were used as reinforcing agents. The physicochemical and morphological properties of kappa‐carrageenan films plasticized and reinforced with various additives were quantified for their swelling behavior, mechanical strength, chemical composition, and structural features. Among the plasticizers used in the study, glycerol (30% with respect to kC) plasticized films showed better elongation properties (48.7%) as compared to the other plasticizers. In the reinforced carrageenan films, without plasticizer, oxidized bacterial cellulose demonstrated the best mechanical strength of 89.5 MPa as compared to other reinforcement agents. Moreover, 5% bacterial cellulose modified carrageenan film significantly maintained the mechanical properties (58.3 MPa) of the kC films plasticized with 30% glycerol, providing 15% elongation. The addition of glycerol to the reinforced films also influenced the water absorption and water vapor transmission rates of the polymer matrix. In addition, additives like halloysite nanoclay in plasticized carrageenan films demonstrated 16% improved barrier properties. This comprehensive analysis of different additives in κ‐carrageenan films broadens the potential for food packaging and biomedical applications.
Structural, Mechanical, and Thermoelectric Properties of Quaternary Heusler Compounds CuCoZrZ (Z = Sn, Pb): A First‐Principles Investigation
Authors: Lin Tingting , Gao Qiang , Zhong Jun , Yu Suye , Liu Guodong
Published: September 2024

The structural, mechanical, and thermoelectric properties of quaternary CuCoZrZ (Z = Sn, Pb) Heusler compounds are theoretically investigated. Both compounds are mechanically and dynamically stable. The indirect semiconductor bandgaps of 0.220 eV for CuCoZrSn and 0.197 eV for CuCoZrPb are observed using the Tran and Blaha‐modified Becke–Johnson technique. The lattice thermal conductivities, calculated by the Slack approach, are 4.69 and 6.90 W mK−1 for CuCoZrSn and CuCoZrPb at 300 K, respectively. The relationship between thermoelectric properties and carrier concentration is studied using the BoltzTrap code. Both n‐ and p‐type CuCoZrZ (Z = Sn, Pb) compounds exhibit high ZT values, making them promising thermoelectric materials.
Generalizing Treatment Effect to a Target Population Without Individual Patient Data in a Real‐World Setting
Authors: Quan Hui , Li Tong , Chen Xun , Li Gang
Published: September 2024

The innovative use of real‐world data (RWD) can answer questions that cannot be addressed using data from randomized clinical trials (RCTs). While the sponsors of RCTs have a central database containing all individual patient data (IPD) collected from trials, analysts of RWD face a challenge: regulations on patient privacy make access to IPD from all regions logistically prohibitive. In this research, we propose a double inverse probability weighting (DIPW) approach for the analysis sponsor to estimate the population average treatment effect (PATE) for a target population without the need to access IPD. One probability weighting is for achieving comparable distributions in confounders across treatment groups; another probability weighting is for generalizing the result from a subpopulation of patients who have data on the endpoint to the whole target population. The likelihood expressions for propensity scores and the DIPW estimator of the PATE can be written to only rely on regional summary statistics that do not require IPD. Our approach hinges upon the positivity and conditional independency assumptions, prerequisites to most RWD analysis approaches. Simulations are conducted to compare the performances of the proposed method against a modified meta‐analysis and a regular meta‐analysis.
Theoretical Prediction on the Reaction of Dimeric Ca Hydride [(BDI)Ca(μ‐H)]2 With 1,3‐Cyclopentadiene to Produce [(BDI)Ca(μ‐C5H5)]2: The Decisive Role of Aromatization
Authors: Liu Nannan , Li Hongfeng
Published: September 2024

This study explores the reaction mechanism between [(BDI)Ca(μ‐H)]2 and cyclopentadiene (C5H6). By analyzing the reaction pathways, it is found that compared with the traditional CaH/CC insertion reaction of polyenes with [(BDI)Ca(μ‐H)]2, C5H6 is more inclined to undergo a CaH/CH2 dehydrogenation reaction, resulting in more stable cyclopentadienyl complexes. The subsequent reactions also tend to continue with dehydrogenation to form dimeric complexes. The aromatization process of C5H6 is a key factor driving this reaction trend. This result provides a new perspective for understanding the catalytic behavior of calcium hydride derivatives and can help in the design and synthesis of new catalysts and functional materials based on such compounds.
MS‐SLAM: Memory‐Efficient Visual SLAM With Sliding Window Map Sparsification
Authors: Zhang Xiaoyu , Dong Jinhu , Zhang Yin , Liu Yun‐Hui
Published: September 2024

While most visual SLAM systems traditionally prioritize accuracy or speed, the associated memory consumption would also become a concern for robots working in large‐scale environments, primarily due to the perpetual preservation of increasing number of redundant map points. Although these redundant map points are initially constructed to ensure robust frame tracking, they contribute little once the robot moves to other locations and are primarily kept for potential loop closure. After continuous optimization, these map points are accurate and actually not all of them are essential for loop closure. Therefore, this paper proposes MS‐SLAM, a memory‐efficient visual SLAM system with map sparsification aimed at selecting only parts of useful map points to keep in the global map. In MS‐SLAM, all local map points are temporarily kept to ensure robust frame tracking and further optimization, while redundant nonlocal map points are removed through the proposed novel sliding window map sparsification, which is efficient and running concurrently with original SLAM tracking. The loop closure still operates well with the selected useful map points. Through exhaustive experiments across various scenes in both public and self‐collected data sets, MS‐SLAM has demonstrated comparable accuracy with the state‐of‐the‐art visual SLAM while significantly reducing memory consumption by over 70% in large‐scale scenes. This facilitates the scalability of visual SLAM in large‐scale environments, making it a promising solution for real‐world applications. We will release our codes at https://github.com/fishmarch/MS-SLAM.
Synthesis and Characterization of a Distinct Zinc Stannate‐Copper Metal‐Organic Framework (ZnSnO3@H3BTC‐Cu MOF): Unveiling Outstanding Photocatalytic and Antibacterial Properties
Authors: Saha Sneha , Aalam Gulshitab , Ajay  , Amir Md , Sayeed Khan Gufran , Ingole Pravin P , Wazed Ali S.
Published: September 2024

In the present era, a significant amount of research work is focused on eco‐friendly technologies and advanced liquid waste management strategies. Notably, industries primarily textile chemical processing sectors which are inherently involved with a wide array of dye usage, are integral focal points for these transformative endeavors. Against this backdrop, we have successfully synthesized an innovative photocatalyst with a remarkable capability to rapidly neutralize deleterious dyes within an astonishingly brief span of 4–6 minutes, facilitated by exposure to UV‐visible irradiation. Briefly, our approach entails the hydrothermal synthesis of a composite material based on zinc stannate (ZnSnO3) nanoparticles integrated with the copper‐decorated metal‐organic framework (ZnSnO3@H3BTC‐Cu MOF). The resulting material is endowed with a crystalline and porous architecture that confers a specific surface area measuring 437.25 m2 g−1, a value surpassing that of unadorned nano‐ZnSnO3 by a factor of approximately 15 (29.11 m2 g−1). Noteworthy beyond its enhanced surface features, the newly synthesized ZnSnO3@H3BTC−Cu MOF exhibits remarkable antibacterial efficacy against gram‐positiveS. aureusand gram‐negativeE. colibacterial strains. It might also be considered a stable photocatalyst to be used in wastewater treatment, as evidenced by the photoelectrochemical and photocatalytic investigation.
Vibrational Modes of Metribuzin: A Theoretical and Experimental Comparison
Authors: Pal Singh Gaurav , Sardana Neha
Published: September 2024

Pesticides are being used in unregulated and excessive amounts to increase crop yield, causing food and water contamination. Continuous consumption of these pesticides can lead to a variety of health problems, including cancer, respiratory problems, neurological disorders, and reproductive problems. Vibrational spectroscopy uses the unique vibrational modes of these chemicals to identify and quantify their composition with high sensitivity, selectivity, speed, and accuracy. Density functional theory (DFT) can accurately model the vibrational response of these pesticides. Metribuzin, with a triazinone type ring structure, is one such commercial weedicide that is widely used but has not been extensively studied in literature, especially the study of its vibrational modes is lacking. Metribuzin's Raman and infrared (IR) vibrational modes were analyzed in the present article. The calculated bond length, Raman, and IR spectra (using aug‐cc‐pVTZ B3LYP level of theory) were experimentally confirmed. All the major vibrational modes of Metribuzin were assigned. Also, the basis set comparison was performed for DFT/B3LYP method for Raman spectrum calculation of Metribuzin. The errors in wavenumber and intensity of the Raman vibrational modes for each basis set were compared. Hence, the complete study of Metribuzin's structure and vibrational modes was presented.
Cognitive reappraisal and acceptance following acute stress
Authors: Hamza Josef , Vytykačová Simona , Janšáková Katarína , Rajčáni Jakub
Published: September 2024

Effective regulation of emotions is essential in coping with everyday stressors. Although cognitive reappraisal and acceptance are both commonly employed to downregulate negative emotions, they differ in many aspects. Their effectiveness in real‐life situations can also be influenced by prior stress or a person's trait preferences for certain emotion regulation (ER) strategies. In the present study, we compared the effectiveness of both ER strategies in a laboratory setting, while focussing on the effect of stress and trait moderators. Ninety‐eight healthy participants aged 18–40 were randomly divided into three groups with instructions to use reappraisal, acceptance, or nothing while viewing distressing pictures from the IAPS database. Half of the participants in each group underwent a laboratory stressor (socially evaluated cold pressor test) 20–30 min before the ER task. The effectiveness of ER was measured subjectively on the visual analog scale, and by measuring heart rate, skin conductance, and pupil responses. The data show that cognitive reappraisal lowered subjectively experienced negative emotion, while acceptance did not. These group differences were however not supported by psychophysiological indicators. Secondly, although the laboratory stressor elicited cortisol stress responses in our participants, we did not find any effect on ER. Furthermore, the data has not supported the moderation effect by trait reappraisal and acceptance. The present findings show that deliberate usage of ER strategies when viewing emotionally charged pictures leads to a decrease in experienced emotion. On the other hand, the effects of stress and trait moderators were not supported, therefore they may be smaller and more variable than expected.
Inhibition Behavior for the Oxidation of Si‐Doped Fe3O4: A Combined Ab Initio Molecular Dynamics and Experimental Study
Authors: Wang Yaozu , Liu Xurui , Wang Ren , Jiang Huiqing , Lu Lisi , Zhang Kaifa , Jiao Kexin , Guo Fangyu
Published: September 2024

The magnetite oxidation process involves magnetite surface adsorption and O2 dissociation, and the presence of impurity elements such as silicon inevitably affects the magnetite surface adsorption process. To explore and analyze the surface adsorption and oxidation behaviors of silicon‐doped Fe3O4, thermogravimetric experiments and density functional theory methods are used to investigate the physicochemical properties of this material during magnetite oxidation. The results of experiments show that with the increase of SiO2 content, the peaks of the oxidation reaction gradually migrate to the high‐temperature region, the initial oxidation temperature of the mineral increases, and the average oxidation rate decreases. The results of calculations show that when the surface system is doped with Si atoms, the relaxation time of the adsorption and dissociation of oxygen on the surface is prolonged, and the presence of Si isomerization tends to stabilize the crystal lattice structure, reduce the migration of ions, and decrease the mineral's oxidizing properties.
Effect of Nb and La on Precipitates, Yield Strength and Toughness of FeCrAl Alloy
Authors: Zhang Huai , Shi Chengbin , Luo Yiwa
Published: September 2024

FeCrAl alloy is considered a promising material for light water reactor fuel cladding due to its excellent elevated temperature oxidation resistance and radiation performance. The effects of 0.21 wt% Nb or 0.23 wt% La additions on the microstructure, second phase, yield strength and toughness of FeCrAl alloy are studied. The morphology and number fraction of inclusions in FeCrAl alloys are analyzed. The addition of 0.21 wt% Nb in FeCrAl alloy promotes the precipitation of nanoscale (Fe,Cr)2(Nb,Ti) Laves phase and refining grain size. The addition of La‐modified Al2O3 and MgO·Al2O3 inclusions to La2O3 and LaS, and La2O3 is favorable to promote the heterogeneous nucleation of α‐Fe. The fracture mode of the FeCrAl alloy with 0.21 wt% Nb or 0.23 wt% La transitions from dimple fracture and quasi‐cleavage fracture to dimple fracture, in comparison with Nb‐free or La‐free FeCrAl alloy. Nb and La additions improve the yield strength and toughness of FeCrAl alloy. The addition of Nb exhibits a more pronounced strengthening effect on FeCrAl alloy compared with the addition of La.
Tracking Water Splitting Activity by Cocatalyst Identity in SrTiO3
Authors: Zhumabay Nursaya , Bau Jeremy A. , Ahmad Rafia , Braic Laurentiu , Zhang Huabin , Cavallo Luigi , Rueping Magnus
Published: September 2024

Photocatalytic water splitting is the most idealistic route to green hydrogen production, but the extensive material requirements for this reaction make it difficult to realize good photocatalysts. Noble metal cocatalysts are often added to photocatalysts to aid in charge separation and improve surface kinetics for H2 evolution. Herein, the high activity of the promising photocatalyst Al‐doped SrTiO3 is demonstrated to be ultimately dependent on the cocatalyst used as much as the presence of Al dopant. By tracking the band energetics of photocatalyst electrodes using operando electrochemical attenuated total reflectance surface‐enhanced infrared absorption spectroscopy, cocatalysts (especially Rh) are found to shift the quasi‐Fermi levels and metal‐semiconductor flat‐band potentials of photocatalysts in an anodic direction. Furthermore, the size of the shift directly correlates with overall water splitting activity, demonstrating that SrTiO3 becomes more active as photogenerated electrons are stabilized further from the conduction band. Rh on Al‐doped SrTiO3 provides the most advantageous band tailoring as confirmed by density functional theory and is experimentally found to provide this effect by eliminating Ti3+‐related surface traps in the presence of Al dopants. Therefore, the effect of cocatalysts on water splitting activity is more complicated than previously thought.
Netting Crystal Nuclei in Metal–Organic Framework Cavities
Authors: Braschinsky Alan , Blundell Toby J. , Steed Jonathan W.
Published: September 2024

Nucleation plays an important role in crystallization outcomes, but it is still poorly understood because it occurs on short timescales and small size scales. Consequently, nucleation mechanisms are still challenging to comprehend and predict. Gaining a better understanding, and potentially control, over nucleation pathways, can significantly aid toward more consistent and targeted crystallization outcomes. To achieve this, facile methods that allow for an accurate depiction and analysis of nucleus‐sized clusters are needed. Herein, the use of crystalline metal–organic frameworks (MOFs) is reported to entrap clusters of small organic molecules, allowing for an accurate representation of the size and shape of the confined clusters via single‐crystal X‐Ray diffraction analysis. This is realized by synthesizing high‐quality single crystals of lanthanum‐based MOFs, which provides well‐defined pore spaces for the encapsulation of guest molecules. The results show that the size and shape of the guest molecular clusters within MOFs significantly differ from their bulk equivalents, suggesting that this method can also be used toward discovering novel polymorphs. Additionally, the findings indicate that these small molecular clusters form via intermolecular interactions that do not always dominate the bulk packing, shedding new light on the initial molecular aggregation mechanisms of precritical nuclei.