bluuebunny/crossref_metadata_2025_split huggingface dataset:
Einflüsse auf die Balance zwischen bcc‐ und fcc‐Phasenstabilitäten von Alkali‐ und Münzmetallen
Authors: Robles‐Navarro Andrés , Jerabek Paul , Schwerdtfeger Peter 
Published: October 2023

AbstractBisher war es ein Rätsel, weshalb die Elemente der Gruppe 1 in der kubisch‐raumzentrierten (bcc) und die iso‐elektronischen Elemente der Gruppe 11 in der kubisch‐flächenzentrierten Struktur (fcc) kristallisieren. In dieser Untersuchung auf Grundlage von relativistischer Dichtefunktionaltheorie wird demonstriert, wie ein komplexes Zusammenspiel zwischen Mehrteilcheneffekten, Schwingungsenergiebeiträgen und Dispersionswechselwirkungen eine Antwort auf diese langjährige Kontroverse liefert und dabei gleichzeitig zum Verständnis des Periodensystems der Kristallstrukturen beiträgt. Ein sanfter, diffusionloser Übergang durch kuboidale Gitterstrukturen hindurch bietet detaillierte Einblicke in den bcc→fcc Phasenübergang für die Elemente der Gruppen 1 und 11.
Inhibiting Ion Migration Through Chemical Polymerization and Chemical Chelation Toward Stable Perovskite Solar Cells
Authors: Zhang Jiakang , Niu Xueqing , Peng Cheng , Jiang Haokun , Yu Le , Zhou Hong , Zhou Zhongmin 
Published: October 2023

AbstractThe migration of ions is known to be associated with various detrimental phenomena, including current density‐voltage hysteresis, phase segregation, etc., which significantly limit the stability and performance of perovskite solar cells, impeding their progress toward commercial applications. To address these challenges, we propose incorporating a polymerizable organic small molecule monomer, N‐carbamoyl‐2‐propan‐2‐ylpent‐4‐enamide (Apronal), into the perovskite film to form a crosslinked polymer (P‐Apronal) through thermal crosslinking. The carbonyl and amino groups in Apronal effectively interact with shallow defects, such as uncoordinated Pb2+ and iodide vacancies, leading to the formation of high‐quality films with enhanced crystallinity and reduced lattice strain. Furthermore, the introduction of P‐Apronal improves energy level alignment, and facilitates charge carrier extraction and transport, resulting in a champion efficiency of 25.09 %. Importantly, P‐Apronal can effectively suppress the migration of I− ions and improve the long‐term stability of the devices. The present strategy sets forth a path to attain long‐term stability and enhanced efficiency in perovskite solar cells.
Low‐Cost Fully Non‐fused Ring Acceptor Enables Efficient Organic Photovoltaic Modules for Multi‐Scene Applications
Authors: Wang Jianqiu , Wang Yafei , Li Jiayao , Yu Yue , Bi Pengqing , Qiao Jiawei , Chen Zhihao , Wang Chaoyi , Wang Wenxuan , Dai Jiangbo , Hao Xiaotao , Zhang Shaoqing , Hou Jianhui 
Published: October 2023

AbstractOrganic photovoltaic (OPV) cells, with highly tunable light‐response ranges, offer significant potential for use in driving low‐power consumption off‐grid electronics in multi‐scenarios. However, development of photoactive layer materials that can meet simultaneously the requirements of diverse irradiation conditions is a still challenging task. Herein, a low‐cost fully non‐fused acceptor (denoted as GS60) featuring well‐matched absorption spectra with solar, scattered light and artificial light radiation was designed and synthesized. Systematic characterizations revealed that GS60 possessed outstanding photoelectron properties and ideal morphology, which resulted in reduced voltage loss and suppressed charge recombination. By blending with a non‐fused ring polymer PTVT−T, the as‐obtained GS60 based OPV cells achieved a good power conversion efficiency (PCE) of 14.1 %, a high value for the cells based on non‐fused ring bulk heterojunction. Besides, manufactured large‐area OPV modules based on PTVT−T:GS60 yielded PCEs of 11.2 %, 11.8 %, 12.1 %, 23.1 %, and 20.3 % under irradiation of AM 1.5G, natural light of cloudy weather, natural light in shadow, laser and indoor, respectively. The PTVT−T:GS60 devices exhibited considerable potential in terms of improving photostability and reducing material cost. Overall, this work provides novel insight into the molecular design of low‐cost non‐fused ring acceptors, and extended potential of medium band gap acceptors based OPV cells used in various application scenarios.
Nucleation and Crystallization in 2D Ruddlesden‐Popper Perovskites using Formamidinium‐based Organic Semiconductor Spacers for Efficient Solar Cells
Authors: Wang Rui , Dong Xiyue , Ling Qin , Hu Ziyang , Gao Yuping , Chen Yu , Liu Yongsheng 
Published: October 2023

AbstractThe conjugated organic semiconductor spacers have drawn wide attention in two‐dimensional (2D) perovskites and formamidinium (FA) has been widely used as A‐site cation in high‐performance 3D perovskite solar cells (PSCs). However, the FA‐based semiconductor spacers have rarely been investigated in 2D Ruddlesden‐Popper (RP) perovskites. Here, we developed two FA‐based spacers containing thieno[3,2‐b]thiophene (TT) and 2,2′‐bithiophene (BT) units, namely TTFA and BTFA, respectively, for 2D RP PSCs. The nucleation and crystallization kinetics of TTFA‐Pb and BTFA‐Pb from sol‐gel to film were investigated using in situ optical microscopy and in situ grazing incidence wide‐angle X‐ray scattering (GIWAXS) measurements. It is found that the TTFA spacer could reduce the energy barrier of nucleation and induces crystal vertical orientation of 2D perovskite by forming larger clusters in precursor solution, resulting in much improved film quality. Benefiting from the enlarged crystal grains, reduced exciton binding energy, and decreased electron‐phonon coupling coefficient, the photovoltaic device based on (TTFA)2MAn−1PbnI3n+1 (n=5) achieved a champion efficiency of 19.41 %, which is a record for 2D RP PSCs with FA‐based spacers. Our work provides deep understanding of the nucleation and crystallization process of 2D RP perovskite films and highlights the great potential of FA‐based semiconductor spacers in highly efficient 2D PSCs.
Revisiting the Paradigm of Reaction Optimization in Flow with a Priori Computational Reaction Intelligence
Authors: Bianchi Pauline , Monbaliu Jean‐Christophe M. 
Published: October 2023

AbstractThe use of micro/meso‐fluidic reactors has resulted in both new scenarios for chemistry and new requirements for chemists. Through flow chemistry, large‐scale reactions can be performed in drastically reduced reactor sizes and reaction times. This obvious advantage comes with the concomitant challenge of re‐designing long‐established batch processes to fit these new conditions. The reliance on experimental trial‐and‐error to perform this translation frequently makes flow chemistry unaffordable, thwarting initial aspirations to revolutionize chemistry. By combining computational chemistry and machine learning, we have developed a model that provides predictive power tailored specifically to flow reactions. We show its applications to translate batch to flow, to provide mechanistic insight, to contribute reagent descriptors, and to synthesize a library of novel compounds in excellent yields after executing a single set of conditions.
Hydrogen‐Bonding Assembly Meets Anion Coordination Chemistry: Framework Shaping and Polarity Tuning for Xenon/Krypton Separation
Authors: Xie Yi , Ding Xiaojun , Wang Jianchen , Ye Gang 
Published: October 2023

AbstractHybrid hydrogen‐bonded (H‐bonded) frameworks built from charged components or metallotectons offer diverse guest‐framework interactions for target‐specific separations. We present here a study to systematically explore the coordination chemistry of monovalent halide anions, i.e., F−, Cl−, Br−, and I−, with the aim to develop hybrid H‐bond synthons that enable the controllable construction of microporous H‐bonded frameworks exhibiting fine‐tunable surface polarity within the adaptive cavities for realistic xenon/krypton (Xe/Kr) separation. The spherical halide anions, especially Cl−, Br−, and I−, are found to readily participate in the charge‐assisted H‐bonding assembly with well‐defined coordination behaviors, resulting in robust frameworks bearing open halide anions within the distinctive 1D pore channels. The activated frameworks show preferential binding towards Xe (IAST Xe/Kr selectivity ca. 10.5) because of the enhanced polarizability and the pore confinement effect. Specifically, dynamic column Xe/Kr separation with a record‐high separation factor (SF=7.0) among H‐bonded frameworks was achieved, facilitating an efficient Xe/Kr separation in dilute, CO2‐containing gas streams exactly mimicking the off‐gas of spent nuclear fuel (SNF) reprocessing.
Effect of Ca–Fe composite catalysts on pyrolysis performance of demineralised anthracite and its char structure transformation
Authors: Wu Chengli , Shen Shuhao , Wu Xiang , Li Hanxu , Jiao Facun 
Published: October 2023

AbstractWhile catalytic pyrolysis with catalyst addition has been widely studied with a primary focus on optimising gas, tar and char yields, studies exploring the evolution of char structure during coal pyrolysis remain scarce. This knowledge gap potentially affects subsequent char gasification processes during coal conversion within gasifiers. This study presents demineralised anthracite (TM) prepared by HCl–HF acid washing. The pyrolysis performance of TM while adding Ca, Fe and Ca–Fe composite catalysts was investigated through thermogravimetric analysis. The char structure, morphology and functional groups in the obtained char samples were clarified through X‐ray diffraction, scanning electron microscopy and Fourier transform infrared spectroscopy, respectively. The results indicated that de‐ashing by acid washing promoted the formation of C–O functional groups in coal due to the decomposition of C=O or a combination of oxygen with unsaturated carbon, or both. The TM sample exhibited improved thermal decomposition upon adding either Ca or Fe catalysts, which became more pronounced after adding the Ca–Fe composite catalyst under the same conditions. While the addition of Ca–Fe composite catalysts inhibited the crystalline carbon formation and char graphitisation degree compared to their individual additions, it led to enhanced decomposition of phenol C–O, thereby facilitating the thermal decomposition of TM.
Noninvasive biosensing 3D scaffold to monitor degradation: The potential of fluorescent PCL and PLGA for tissue engineering
Authors: Balaburov Emily , Kamaraj Meenakshi , Doyle Stephanie E. , Ahmadi Zarrin , Di Bella Claudia , Nisbet David R. , Moulton Simon E. , Caballero Aguilar Lilith M. 
Published: October 2023

AbstractThe nondestructive localization and traceability of polymers by fluorescent tagging has become a valuable tool for biomedical applications. Integration of fluorescent molecule to the pristine polymers could modify polymers' degradation rate which is still unpredictable from a scaffold application standpoint. The current study focused to understand the material perspective of fluorescently tagged biodegradable polymers such as polycaprolactone (PCL) and poly (d,l‐lactide‐co‐glycolide) (PLGA) with fluorescein amine isomer I (FITC). PCL‐FITC and PLGA‐FITC were characterized using FTIR for surface chemistry analysis and rheology for their mechanical properties. The grafted materials were utilized to form 3‐dimentional scaffolds, and their degradation was monitored under accelerated degradation conditions triggered by pH. It was found that PCL and PCL‐FITC had a very slow degradation rate, when compared to PLGA and PLGA‐FITC. Both the FITC tagged materials displayed a faster degradation rate compared to their respective pristine material. Biocompatibility of the FITC conjugated polymers was tested using human‐adipose derived stem cells (hADSCs) revealing that the sub products from the degradation of the polymers over 7 days did not negatively affect the cellular metabolic activity. This work highlights the significance of initial characterization of fluorescent modified polymers for future biomedical application.
The influence of water on size of the monodisperse polystyrene microspheres prepared by dispersion polymerization
Authors: Nie Yingrui , Man Hong , Shao Shimin , Wang Yang , Wang Zhifei , Jiang Yong 
Published: October 2023

AbstractPolystyrene microspheres with uniform sizes have a wide range of applications in biomedical engineering. However, detailed and systematic investigations on the influence of water content on alcohol/water systems are relatively scarce. In this study, the impact of trace water content on microsphere size was comprehensively examined, and a systematic exploration of the varying effects of different hydration levels on particle nucleation and growth mechanisms was conducted. When the water content increased from 0.1% to 0.4%, the microsphere diameter rapidly decreases from 3.6 to 2.71 μm. Correspondingly, the molecular weight increased from 29,797 to 69,186. However, within the water content range of 0.5%–14.5%, alterations in water content induced only slight variations in the microsphere diameter. The microsphere size, molecular weight, conversion rate, and reaction rate were compared in two stages. It was observed that the diminishing influence of water on the system was due to the changes in the main polymerization sites. Subsequently, the addition of water content up to 33.5% revealed an exponential decrease in the microsphere size with increasing water content in ethanol. This pattern was also observed in methanol and isopropanol, demonstrating its universality and predictability, making it applicable for precise prediction of microsphere size in different solvents.
An investigation on social impact performance assessment of the social enterprises: Identification of an ideal social entrepreneurship model
Authors: Nuchian Noufal , Biju Ajithakumari Vijayappan Nair , Reddy Krishna 
Published: October 2023

AbstractThis study examines the characteristics of ideal social entrepreneurship by assessing their social impact. The use of the contemporary design and triangulation approach allows for validating information gathered from different sources. Data were collected from in‐depth interviews, focus group interviews and documentary analysis, and MAXQDA (a qualitative analysis software package) was used for data management, coding and retrieval. The performance assessment logic model was used to assess the social performance of social enterprises. The findings show that selected social ventures have created a remarkable social value that explicitly resulted in economic empowerment, community improvement, career growth and political empowerment of its intended beneficiaries. We also found a significant variation in the linkage between social performance indicators, such as inputs, activities, outputs, outcomes and impact, across the five selected case studies.
Cancer screening in people living with HIV
Authors: Masiá Mar , Gutiérrez‐Ortiz de la Tabla Ana , Gutiérrez Félix 
Published: October 2023

AbstractBackgroundCancer is the leading cause of mortality in people living with HIV (PWH) and is expected to account for a growing fraction of deaths as PWH age.MethodsIn this literature review, we have compiled the most recent developments in cancer screening and screening performance in PWH, which are currently primarily implemented in well‐resourced settings. This includes an assessment of the associated benefits, harms, and cost‐effectiveness. The article also addresses unmet needs and potential strategies for tailored screening in the HIV population.FindingsIncidence and mortality due to screenable cancer are higher in PWH than in the general population, and diagnosis is frequently made at younger ages and/or at more advanced stages, the latter amenable to improved screening. Adequate evidence on the benefits of screening is lacking for most cancers in the HIV population, in whom standard practice may be suboptimal. While cancer surveillance has helped reduce mortality in the general population, and interest in risk‐based strategies is growing, implementation of screening programs in the HIV care settings remains low.InterpretationGiven the devastating consequences of a late diagnosis, enhancing early detection of cancer is essential for improving patient outcomes. There is an urgent need to extend the investigation in cancer screening performance to PWH, evaluating whether personalized measures according to individual risk could result in higher efficiency and improve patient outcomes.
Rates of crime decrease on campus — except for sexual assault
Authors: Sutton Halley 
Published: October 2023

Overall, crimes on college campuses were generally less prevalent in 2020 than a decade earlier — but forcible sex offenses increased. That finding comes from the Report on Indicators of School Crimes and Safety: 2022, released by the U.S. Department of Justice, Bureau of Justice Statistics, National Center for Education Statistics, Institute of Education Sciences, and Department of Education.
Exercise training induces alteration of clock genes and myokines expression in tumor‐bearing mice
Authors: de Souza Teixeira Alexandre Abilio , Biondo Luana , Silveira Loreana Sanches , Lima Edson A. , Diniz Tiego A. , Lira Fabio Santos , Seelaender Marilia , Rosa Neto José Cesar 
Published: October 2023

AbstractTo investigate the impact of different exercise training schedules (following a fixed schedule or at random times of the day) on clock genes and myokine expression patterns in the skeletal muscle of tumor‐bearing mice. Mice were divided into three groups: tumor (LLC), tumor + exercise training (LLC + T) always performed at the same time of the day (ZT2) and exercise training at random times of the day (ZTAlt). Mice were inoculated subcutaneously with Lewis lung carcinoma cells. The gastrocnemius muscle was dissected and the clock gene expression (Clock/Per1/Per2/Per3/Rev‐Erbα/GAPDH) was investigated by quantitative reverse transcription polymerase chain reaction with SYBR® Green. Myokine content in muscle (tumour necrosis factor alpha/IL‐10/IL‐4) was assessed by enzyme‐linked immunosorbent assay. At the end of the protocol, the trained groups showed a reduction in total weight, when compared to Lewis lung carcinoma. Tumor weight was lower in the LLC + T (ZTAlt), when compared to LLC. Clock gene mRNA expression showed a significant increase for ZT20 in the groups that performed physical exercise at LLC + T (ZTAlt), when compared with LLC. The Per family showed increased mRNA expression in ZT4 in both trained mice groups, when compared with LLC. LLC + T (ZTAlt) presented reduction of the expression of anti‐inflammatory myokines (Il‐10/IL‐4) during the night, compared with LLC + T(ZT2). Exercise training is able to induce marked modification of clock gene expression and of the production of myokines, in a way that is dependent on schedule exercise training strategy. Taken together, the results show that exercise is a potent Zeitgeber and may thus contribute to change clock genes expression and myokines that are able to reduce the tumor weight.
pH‐Responsive Trihydroxylated Piperidines Rescue The Glucocerebrosidase Activity in Human Fibroblasts Bearing The Neuronopathic Gaucher‐Related L444P/L444P Mutations in GBA1 Gene
Authors: Davighi Maria Giulia , Matassini Camilla , Clemente Francesca , Paoli Paolo , Morrone Amelia , Cacciarini Martina , Goti Andrea , Cardona Francesca 
Published: October 2023

AbstractEngineering bioactive iminosugars with pH‐responsive groups is an emerging approach to develop pharmacological chaperones (PCs) able to improve lysosomal trafficking and enzymatic activity rescue of mutated enzymes. The use of inexpensive l‐malic acid allowed introduction of orthoester units into the lipophilic chain of an enantiomerically pure iminosugar affording only two diastereoisomers contrary to previous related studies. The iminosugar was prepared stereoselectively from the chiral pool (d‐mannose) and chosen as the lead bioactive compound, to develop novel candidates for restoring the lysosomal enzyme glucocerebrosidase (GCase) activity. The stability of orthoester‐appended iminosugars was studied by 1H NMR spectroscopy both in neutral and acidic environments, and the loss of inhibitory activity with time in acid medium was demonstrated on cell lysates. Moreover, the ability to rescue GCase activity in the lysosomes as the result of a chaperoning effect was explored. A remarkable pharmacological chaperone activity was measured in fibroblasts hosting the homozygous L444P/L444P mutation, a cell line resistant to most PCs, besides the more commonly responding N370S mutation.
Optimization of effecting parameters for flue gas desulfurization in a self‐priming venturi scrubber using response surface methodology
Authors: Bal Manisha , Das Payal , Meikap Bhim Charan 
Published: October 2023

AbstractHydrogen sulfide (H2S), a highly poisonous and corrosive gas, is regarded as a hazardous air pollutant with significant effects on human health. Hence, reduction of hydrogen sulfide (H2S) gas from the atmosphere is very essential. In the present work, self‐priming venturi scrubber is employed to extract H2S gas from the air. Response surface methodology (RSM) with a central composite design (CCD) has been selected to investigate maximizing the H2S removal efficiency by optimizing the process variables. Experiments were carried out by altering the throat gas velocity, outer cylinder liquid level and inlet concentration of H2S. The analysis of variance (ANOVA) test showed that the parameters had a significant effect on the efficiency of H2S removal. A quadratic equation has been developed that accurately predicts the percentage of removal efficiency. The appropriateness of the generated model has been verified by the value of higher R2 resulting from the regression analysis. According to the observations, the velocity of throat gas has the highest effect on the H2S removal efficiency, whereas inlet H2S concentration has the least effect.
Bibliometric analysis: Root and root canal morphology using cone‐beam computed tomography
Authors: Karobari Mohmed Isaqali , Alam Beenish Fatima , Bashir Raima , Fahim Muhammed Faisal , Mirza Mubashir Baig , Noorani Tahir Yusuf 
Published: October 2023

AbstractObjectivesThis bibliometric analysis aimed to evaluate the leading nations, authors, journals, institutes, highly cited publications, and most commonly used keywords concerning scientific publications based on root and root canal morphology using the CBCT.Material and MethodsFor this bibliometric analysis, an extensive search was carried out on September 25, 2023 using the Scopus database. Pertinent articles in the field were scrutinized after applying inclusion and exclusion criteria. Data were evaluated using Vosviewer and Microsoft Excel.ResultsA literature search revealed the initiation of scientific publication in 2008. Significant contributions made by Saudi Arabia, India, and China concerning the number of publications were seen. Similarly, Jazan University from SA was recognized as the leading institute. The Journal of Endodontics was the leading journal, while authors JNR Martins and G Gambarini produced the highest number of papers.ConclusionsThis bibliometric analysis demonstrated that scientific publications have increased tremendously since 2008. Significant contributions have been made by developing and developed nations. The Journal of Endodontics and Jazan University have been identified as the leading journal and institute.