bluuebunny/crossref_metadata_2025_split huggingface dataset:
Encapsulating Azolates Within Cationic Metal–Organic Frameworks for High‐Energy‐Density Materials
Authors: Ding Ning , Zhao Chaofeng , Zhang Jichuan , Du Yao , Sun Qi , Li Shenghua , Pang Siping 
Published: September 2024

AbstractDespite the synthesis of numerous cationic metal‐organic frameworks (CMOFs), their counter anions have been primarily limited to inorganic Cl−, NO3−, ClO4−, BF4−, and Cr2O72−, which have weak coordination abilities. In this study, a series of new CMOFs is synthesized using azolates with strong coordination abilities as counter anions, which are exclusively employed as ligands for coordinating with metals. Owing to the unique nitrogen‐rich composition of azolates, the CMOFs demonstrate significant potential as high‐energy‐density materials. Notably, CMOF(CuTNPO) has an exceptionally high heat of detonation of 7375 kJ kg−1, surpassing even that of the state‐of‐art CL‐20 (6536 kJ kg−1). To further validate the advantages of employing azolates as counter anions, analogues with azolates serving as ligands are also synthesized. The comparison study indicates that encapsulating azolates within the cationic frameworks confers both high energy and safety properties. X‐ray data and quantum calculations indicate that their enhanced performance stems from stronger H─bonds and π–π interactions. This study introduces new roles for azolates in MOFs and expands possibilities for structural diversity and potential applications of framework materials.
Target‐Templated Construction of Functional Proteomimetics Using Photo‐Foldamer Libraries
Authors: Wéber Edit , Ábrányi‐Balogh Péter , Nagymihály Bence , Menyhárd Dóra K. , Péczka Nikolett , Gadanecz Márton , Schlosser Gitta , Orgován Zoltán , Bogár Ferenc , Bajusz Dávid , Kecskeméti Gábor , Szabó Zoltán , Bartus Éva , Tököli Attila , Tóth Gábor K. , Szalai Tibor V. , Takács Tamás , de Araujo Elvin , Buday László , Perczel András , Martinek Tamás A. , Keserű György M. 
Published: September 2024

AbstractCurrent methods for proteomimetic engineering rely on structure‐based design. Here we describe a design strategy that allows the construction of proteomimetics against challenging targets without a priori characterization of the target surface. Our approach employs (i) a 100‐membered photoreactive foldamer library, the members of which act as local surface mimetics, and (ii) the subsequent affinity maturation of the primary hits using systems chemistry. Two surface‐oriented proteinogenic side chains drove the interactions between the short helical foldamer fragments and the proteins. Diazirine‐based photo‐crosslinking was applied to sensitively detect and localize binding even to shallow and dynamic patches on representatively difficult targets. Photo‐foldamers identified functionally relevant protein interfaces, allosteric and previously unexplored targetable regions on the surface of STAT3 and an oncogenic K‐Ras variant. Target‐templated dynamic linking of foldamer hits resulted in two orders of magnitude affinity improvement in a single step. The dimeric K‐Ras ligand mimicked protein‐like catalytic functions. The photo‐foldamer approach thus enables the highly efficient mapping of protein‐protein interaction sites and provides a viable starting point for proteomimetic ligand development without a priori structural hypotheses.
Genie‐on‐demand: A custom AI chatbot for enhancing learning performance, self‐efficacy, and technology acceptance in occupational health and safety for engineering education
Authors: Hakim Vando Gusti Al , Paiman Nuur Azreen , Rahman Mohamad Haidar Syaifullah 
Published: September 2024

AbstractOccupational Health and Safety (OHS) education is essential for preparing engineering students to maintain safety standards and prevent workplace hazards. Traditional learning resources, such as textbooks, can be time‐consuming and inadequate for immediate, context‐specific queries. Advanced AI chatbots offer interactive and immediate feedback, but they often lack specificity and depend on users' prompting skills, which not all students possess. This study introduces “Genie‐on‐Demand,” a custom AI chatbot designed to address students' queries with precise, curriculum‐aligned responses. Educators can train the chatbot using specific learning materials by uploading PDFs, ensuring relevant and accurate answers. A quasi‐experimental study was conducted with 106 electrical engineering students divided into three groups: those using the custom chatbot, those using a conventional chatbot (ChatGPT), and those employing traditional learning methods. Results demonstrated that the custom chatbot significantly improved learning performance, self‐efficacy, and technology acceptance compared to other methods. Students reported increased confidence and effectiveness in using the custom chatbot as a learning assistant. This study highlights the potential of customized AI solutions in education, with versatile applications across various disciplines.
Dynamic Luminescence Vapochromism of Pyridinium‐Based Organic Salts
Authors: Sääsk Verner , Abe Ayano , Kametani Yohei , Shiota Yoshihito , Sato Osamu , Adachi Chihaya 
Published: September 2024

AbstractOrganic vapochromic materials which undergo a drastic change in their photophysical properties upon exposure to vapors or gases are attracting growing scientific attention because of their low price and wide range of possible applications. In this work, luminescence vapochromism of carbazole‐pyridinium‐based organic salts with a general structure of (CzPy)X (CzPy+=2,3‐di(9H‐carbazol‐9‐yl)pyridinium ion; X=Cl, Br or I) is reported. It was found that (CzPy)X compounds form J‐aggregates, which rearranged back to monomeric form upon exposure to methanol, ethanol, acetone, and water vapors. In contrast, acetonitrile was found to promote the J‐aggregation in (CzPy)X compounds by occupying the voids in their crystal lattice and pushing cations closer together. It was further demonstrated that the efficiency of J‐aggregation in (CzPy)X compounds depends on the size of the anion, which was employed to realize dynamic luminescence vapochromism, with vapochromic response times ranging from a couple of minutes in (CzPy)Cl to more than an hour in (CzPy)I. In addition, (CzPy)X compounds exhibited high melting points of about 250 °C and excellent thermal stability. (CzPy)Cl and (CzPy)Br have also shown good photoluminescence quantum yields at room temperature in a solid state.
Reductive Synthesis of Alcohols from Carboxylic Acids and Esters Catalyzed by a Copper N‐heterocyclic Carbene Complex
Authors: Zhou Hui , Wei Nana , Ren Zhiqiang , Ma Haojie , Zhang Yuqi , Han Bo 
Published: September 2024

Comprehensive SummaryThe present work prepared a copper N‐heterocyclic carbene complex that could be used in catalyzing the homogeneous hydrogenation of carboxylic acid with ammonia borane (hydrogen source) to synthesize primary alcohols. Various aromatic and aliphatic carboxylic acids with diverse functional groups were transformed to respective alcohols in moderate to high yields. The process can be easily scaled up (TON up to 14545) and exhibits a high compatibility with different sensitive functional groups, including fluorine, chlorine, bromine, iodine, hydroxyl, cyano and nitro groups. IMesCuCl/NH3·BH3 combination can selectively reduce aromatic and aliphatic esters. Mechanistic studies indicate that Cu‐H species produced in situ are the active intermediates.
Clinically Boosting Cancer Molecular Targeted Radioligand Therapies with Innovative Nanomaterials
Authors: Lim Malcolm , Simpson Peter T. , Lakhani Sunil R. , Kamal Masud Mostafa , Puttick Simon , Rose Stephen , Roberts Matthew J. , Koo Kevin M. 
Published: September 2024

AbstractThe use of nanomaterials is an exciting prospect to facilitate radiotherapy delivery based on molecular targeting of tumors. This molecular targeted radiotherapy approach involves the use of radioligands‐radioactive isotopes that are chemically linked to tumor‐binding ligands–to ensure that radiation damage is delivered accurately and efficiently to tumor cells while sparing normal tissues. Although the use of nanomaterials has been well summarized for passive cancer radiotherapy, a clinical take on modern molecular targeted radioligand applications is yet to be reviewed. In this review, we will firstly discuss the innovative design of nanomaterials in relation to pre‐clinical molecular targeted radioligand therapy. As we identify a current lack of clinical nanomaterial‐based radiotherapy across various tumor types, we then provide our insights on related challenges and strategies to clinically translate innovative nanomaterial technologies to aid in driving molecular targeted radioligand therapies.
Climate governance and industrial ecological transformation
Authors: Yan Jiale 
Published: September 2024

AbstractTo deal with the increasing number of climate disasters and the negative impacts of climate change, cities need to improve their climate resilience. This may influence the process of industrial ecological transformation. This paper uses the pilot policy of the climate‐resilient city construction (CRCC) in 2017 as a natural experiment. Using data from 278 cities in China from 2012 to 2021, we use the difference‐in‐differences (DID) model to explore the impact of climate governance on the industrial ecological transformation (IET). The results are as follows. First, climate governance actions can promote the industrial ecological transformation, and this positive effect is still significant after robustness tests. Second, the mechanism suggests that climate‐resilient city construction facilitates the industrial ecological transformation of cities by promoting technological advancement and improving urban energy efficiency. Third, there is obvious heterogeneity in the impact of climate‐resilient city construction on industrial ecological transformation. It has a stronger effect in non‐old industrial bases and central cities. In addition, we further examined the results using the double machine learning model (DML). This paper provides an important reference for improving the regional coordinated development mechanism of climate policies and continuously promoting the climate‐resilient city construction.
Synthesis of New Tetracyclic Ring Systems: Bridged Derivatives of Hydroxy‐, Sulfanyl‐ and Amino‐Substituted Dibenzo[c,f][1,2]Thiazepine S,S‐Dioxides
Authors: Berecz Gábor , Szabó Dávid , Dancsó András , Lauritz Mária Tóthné , Kiss Loránd , Simig Gyula , Volk Balázs 
Published: September 2024

AbstractIn continuation of our commitment to the synthesis of new ring systems based on the 6,11‐dihydrodibenzo[c,f][1,2]thiazepine 5,5‐dioxide core of the antidepressant drug tianeptine, we have incorporated two‐ and/or three‐carbon bridges between the nitrogen atom of the sulfonamide moiety and the N‐, O‐ or S‐substituent at position 11 of the tricycle. The synthesis of 5 new ring systems is described and demonstrated with several target compounds.
Beyond Being Beneficiaries: Two Mechanisms Explain Why Women Have More Favourable Attitudes Towards Gender Quotas Than Men
Authors: Zehnter Miriam K. , Nater Christa 
Published: September 2024

ABSTRACTThis research identified two mechanisms that explain gender differences in attitudes towards gender quotas. Using a multi‐method approach, we assessed attitudes as self‐reported support for gender quotas and rater‐coded valence of participants’ free associations with gender quotas. Study 1 examined quotas for university professorship positions (N = 237) and Study 2 quotas for corporate leadership positions (N = 587). Supporting the first mechanism, women's greater perceptions of discrimination against women related to greater perceived necessity of gender quotas, which related to more favourable attitudes. Supporting the second mechanism, men's greater concerns that quotas discriminate against men related to greater concerns that quotas stigmatize women as incompetent, which related to less favourable attitudes. By advancing the understanding of key mechanisms behind attitudes towards gender quotas, this research contributes to effectively designing and successfully implementing hard affirmative action policies aimed at overcoming women's underrepresentation in leading academic and corporate positions.
Going beyond randomised controlled trials to assess treatment effect heterogeneity across target populations
Authors: Lugo‐Palacios David G. , Bidulka Patrick , O’Neill Stephen , Carroll Orlagh , Basu Anirban , Adler Amanda , DíazOrdaz Karla , Briggs Andrew , Grieve Richard 
Published: September 2024

AbstractMethods have been developed for transporting evidence from randomised controlled trials (RCTs) to target populations. However, these approaches allow only for differences in characteristics observed in the RCT and real‐world data (overt heterogeneity). These approaches do not recognise heterogeneity of treatment effects (HTE) according to unmeasured characteristics (essential heterogeneity). We use a target trial design and apply a local instrumental variable (LIV) approach to electronic health records from the Clinical Practice Research Datalink, and examine both forms of heterogeneity in assessing the comparative effectiveness of two second‐line treatments for type 2 diabetes mellitus. We first estimate individualised estimates of HTE across the entire target population defined by applying eligibility criteria from national guidelines (n = 13,240) within an overall target trial framework. We define a subpopulation who meet a published RCT's eligibility criteria (‘RCT‐eligible’, n = 6497), and a subpopulation who do not (‘RCT‐ineligible’, n = 6743). We compare average treatment effects for pre‐specified subgroups within the RCT‐eligible subpopulation, the RCT‐ineligible subpopulation, and within the overall target population. We find differences across these subpopulations in the magnitude of subgroup‐level treatment effects, but that the direction of estimated effects is stable. Our results highlight that LIV methods can provide useful evidence about treatment effect heterogeneity including for those subpopulations excluded from RCTs.
Investigate the influence of dimple distribution around the circumference of a pipe on the hydrothermal performance of dimpled tubes
Authors: Freegah Basim , Khalaf Basima Salman , Falih Abeer H. 
Published: September 2024

AbstractThe current study aims to investigate the impact of the dimple distribution around the circumference of a pipe on the hydrothermal performance of dimpled tubes under turbulent flow conditions. This study focused on examining the effect of the dimple distribution around the diameter of the pipe for three angles, namely, 45°, 60°, and 90°, as well as develop two correlation equations to predict Nu number and friction factor to make calculating the hydrothermal response easier for such systems. To accomplish this, we conducted a comprehensive numerical investigation using the ANSYS Fluent 2022 R1 software. The range of Re numbers from 2300 to 10,000 was considered, and water was employed as the cooling fluid. The study found that tubes with dimples offer an increased surface area for heat transfer, resulting in improved heat transfer performance. All the proposed models showed superior heat transfer compared with traditional models. The model with a 45° angle showed the most significant enhancement in the Nu number, approximately twice the value of the traditional model. The average friction factor for the 45° angle was 0.0713 K/W, compared with the traditional model's 0.0418 K/W. Additionally, the average performance criteria for Model 45°, 60°, and 90° are 1.1, 1.21, and 1.28, respectively. In addition, two equations were developed that can be utilized to predict the friction factor and Nu number. These equations are functions of the Reynolds number, Prandtl number, and the angle between dimples encircling the tube. Notably, these equations exhibited exceptional accuracy, achieving a remarkable prediction accuracy of 98.96% and 96.17% for the Nu number and the friction factor, respectively.
Outpatient use of antibiotics in uncomplicated diverticulitis decreases hospital admissions
Authors: Ayoub Mark , Faris Carol , Chumbe Julton Tomanguillo , Anwar Nadeem , Chela Harleen , Daglilar Ebubekir 
Published: September 2024

AbstractIntroductionRecently, antibiotics use in uncomplicated acute diverticulitis (AD) has been controversial in Europe. The American Gastroenterological Association (AGA) in their 2015 guidelines recommend their selective use. Our study highlights their role in outpatient management.MethodsWe queried the Diamond Network through TriNetX‐Research Network including 92 healthcare organizations. We included large intestine diverticulitis without perforation, abscess or bleeding. Exclusion criteria included any of sepsis criteria, CRP > 15 mg/L, immunodeficiency or HIV, coronary artery disease, chronic kidney disease, history of Crohn's disease or ulcerative colitis, heart failure, hypertension, diabetes or any of the following in the 3 months before study date; clostridium difficile (C. diff) infection, diverticulitis or antibiotics. Patients with AD were divided into two cohorts; patients on antibiotics, and patients not on antibiotics. Cohorts were compared after propensity‐score matching (PSM).Results214,277 patients met inclusion criteria. 58.9% received antibiotics, and 41% did not. After PSM, both cohorts had 84,320. Rate of hospital admission was lower in the antibiotic group (3.3% vs 4.2%, p < .001). There was a statistical difference between ICU admission (0.1% vs 0.15%, p < .01) and the rate of bowel perforation, peritonitis, abscess formation or bleeding (1.3% vs 1.4%, p = .044). There was no difference in mortality (0.1% vs 0.1%, p = .11), C. diff (0.1% vs 0.1%, p = .9), colectomies (0.2% vs 0.2%, p = .33), or Acute Kidney Injury (AKI) (0.1% vs 0.1%, p = .28).ConclusionOutpatient use of antibiotics in patients with uncomplicated AD is associated with lower rates of hospital admissions and complications without changing mortality rate or surgical intervention.
Xanthogranulomatous prostatitis with multilocular mass on MRI
Authors: Okamoto Takashi , Doi Kazuki , Ogura Soma , Kusunose Masafumi , Takahashi Kosuke , Fujimoto Takuya , Muramaki Mototsugu , Yamada Yuji 
Published: September 2024

IntroductionXanthogranulomatous prostatitis is a very rare benign inflammatory lesion of the prostate that may be similar to prostatic carcinoma in clinical presentation and radiological characteristics.Case presentationA 77‐year‐old man was admitted to our hospital because of high prostate‐specific antigen level. Magnetic resonance imaging showed a 6.5 cm in diameter multifocal mass with hemorrhage at the base of the left lobe of the prostate. Biopsy was performed. Histopathological examination revealed no evidence of malignancy. After biopsy, he developed recurring fever, so the patient was treated with open suprapubic tumor resection to control infection. Pathological examination revealed xanthogranulomatous prostatitis.ConclusionIt is necessary to diagnose xanthogranulomatous prostatitis by cooperation between urologists and pathologists, and consider xanthogranulomatous prostatitis as a differential diagnosis. Treatment should be conservative in principle; however, surgical intervention may be necessary.
Experiences of mothers caring for children with rare diseases in Turkey
Authors: Bayraktar Sema , Aydın Ayfer , Karaca Meryem , Balcı Mehmet Cihan , Gökçay Gülden Fatma , Göktepe Neval 
Published: September 2024

AbstractRare diseases (RDs), important for children and families, have been poorly studied in Turkey. This study aimed to describe the experiences and needs of mothers whose children have RDs from the perspectives of their mothers. In‐depth interviews were held with the mothers of 16 children followed up in the Pediatric Nutrition and Metabolism Outpatient Clinic of a University Hospital. The data were analyzed using thematic analysis procedures. The experiences of mothers caring for children with RDs were categorized into three main themes: (1) challenges with treatment, (2) burden of care, and (3) expectations. This study demonstrated that mothers of children with RDs experienced many common challenges in caregiving.
Investigating Anion Effects on Metal Ion Binding Interactions With Amyloid β Peptide by Ion Mobility Mass Spectrometry
Authors: Zhang Jingwei , Phetsanthad Ashley , Li Lingjun 
Published: September 2024

ABSTRACTThe study of metal ion's role in the biological processes of Alzheimer's disease has spurred investigations into the coordination chemistry of amyloid beta peptide and its fragments. Nano‐electrospray ionization mass spectrometry (nESI‐MS) has been utilized to examine the stabilization of bound anions on multiprotein complexes without bulk solvent. However, the effects of anions on metal ion binding interactions with amyloid beta peptide have not been explored. This study directly examined metal‐peptide complexes using nESI‐MS and investigated the effects of various anions on the binding ratio and stability of these complexes from ammonium salt solutions. The results indicate that different anions have distinct effects on the binding ratio and stability of various metal‐peptide complexes. Of these, the bicarbonate ion exhibits the highest binding ratios for metal‐peptide complexes, while binding ratios for these complexes in phosphate are comparatively low. Our results suggest that acetate, formate, bicarbonate, and phosphate have weak affinities and act as weak stabilizers of the metal‐peptide complex structure in the gas phase. Intriguingly, chloride and sulfate act as stabilizers of the metal‐peptide complex in the gas phase. The rank order determined from these data is substantially different from the Hofmeister salt series in solution. Although this outcome was anticipated due to the reduced influence of anions and water solvation, our findings correlate well with expected anion binding in solution and emphasize the importance of both hydration layer and anion‐metal‐peptide binding effects for Hofmeister‐type stabilization in solution. This approach proved useful in examining the interactions between metal ions and amyloid beta peptide, which are relevant to Alzheimer's disease, using direct ESI‐MS.
EDTA‐Assisted MPT‐MS for Trace Analysis of Heavy Metals in Fireworks
Authors: Zhao Gaosheng , Huang Yuliang , Yang Maolin , Liu Lifeng , Jia Bin , Cheng Ping 
Published: September 2024

ABSTRACTA novel method was developed for the rapid detection of heavy metals in firework solutions with high sensitivity and minimal pretreatment by enriching them with ethylenediaminetetraacetic acid (EDTA) reagent and analyzing them using microwave plasma torch mass spectrometry (MPT‐MS). Quantitative results showed that the limits of detection and quantification for heavy metals (Pb, Ba, Sr, and Ag) ranged from 0.05 to 0.25 and 0.38 to 0.71 μg·L−1, respectively. The linear dynamic ranges covered at least two orders of magnitude, with correlation coefficients exceeding 0.99. Fireworks from five regions in China were also analyzed quantitatively, detecting heavy metals including Pb, Ba, Sr, and Ag, with recovery rates ranging from 87.9% to 107.5%. Good separation between the firework samples from different regions was achieved by using element ratios and principal component analysis (PCA). These results from the preliminary study showed that the EDTA‐assisted MPT‐MS combined with PCA is a powerful tool for characterizing firework samples and tracing them back to their sources, which is valuable to effectively regulate and manage banned fireworks.