bluuebunny/crossref_metadata_2025_split huggingface dataset:
eXplainableAI for routine outcome monitoring and clinical feedback
Authors: Westbye Hans Jacob , Moltu Christian , McAleavey Andrew A. 
Published: May 2024

AbstractArtificial intelligence (AI), specifically machine learning (ML), is adept at identifying patterns and insights from vast amounts of data from routine outcome monitoring (ROM) and clinical feedback during treatment. When applied to patient feedback data, AI/ML models can assist clinicians in predicting treatment outcomes. Common reasons for clinician resistance to integrating data‐driven decision‐support tools in clinical practice include concerns about the reliability, relevance and usefulness of the technology coupled with perceived conflicts between data‐driven recommendations and clinical judgement. While AI/ML‐based tools might be precise in guiding treatment decisions, it might not be possible to realise their potential at present, due to implementation, acceptability and ethical concerns. In this article, we will outline the concept of eXplainable AI (XAI), a potential solution to these concerns. XAI refers to a form of AI designed to articulate its purpose, rationale and decision‐making process in a manner that is comprehensible to humans. The key to this approach is that end‐users see a clear and understandable pathway from input data to recommendations. We use real Norse Feedback data to present an AI/ML example demonstrating one use case for XAI. Furthermore, we discuss key learning points that we will employ in future XAI implementations.
Testing a social cognitive model of career self‐management with Turkish undergraduate students
Authors: Ozdemir Nurten Karacan , Buyukcolpan Hakan 
Published: May 2024

AbstractThis study investigated the direct and indirect associations between social–emotional learning (SEL) skills, career decision self‐efficacy (CDSE), vocational outcome expectations (VOE), and career engagement (CE) within social cognitive career theory (SCCT) in a sample of Turkish university students. Junior and senior students (N = 460) completed the Social–Emotional Learning Scale‐Young Adult Form, the Career Decision Self‐Efficacy Scale‐Short Form, the Vocational Outcome Expectations Scale, the Career Engagement Scale, and the Demographic Information Form. Data was collected during COVID‐19 lockdowns in 2021. The results of a multiple serial mediation model indicated that higher SEL skills were related to higher CDSE and VOE, and, in turn, to CE. Overall, the results show that SCCT provides a promising framework for identifying predictors of CE, self‐directed career management behavior, in young adults during the transition from school to work. These findings have implications for theory, research, and practice by identifying potential influences on CE during COVID‐19.
Adaptation to Turkish of the Career Exploration and Decision Self‐Efficacy Scale
Authors: Çarkıt Ersoy 
Published: May 2024

AbstractThe aim of this study was to validate the Turkish version of the Career Exploration and Decision Self‐Efficacy (CEDSE) Scale with Turkish undergraduate students. Results show that with the sample of Turkish undergraduate students (N = 202) the Turkish CEDSE Scale had a two‐factor structure with 12 items. The CEDSE Scale's two‐factor structure was validated by a sample of Turkish undergraduate students (N = 255). Multigroup confirmatory factor analysis verified the measurement invariance of the CEDSE Scale across gender groups. The Turkish CEDSE Scale produced positive relations with measures of vocational outcome expectations and career decidedness as well as strong positive correlations with career decision‐making self‐efficacy. The CEDSE Scale scores produced statistically significant beta coefficients predicting vocational outcome expectations and career decidedness. The results support the concurrent and criterion‐related validity of the CEDSE Scale. Calculations of Cronbach's alpha, McDonald's omega, and stability coefficients yielded evidence for the CEDSE Scale's reliability.
Alkene Cross‐Metathesis with 2,5‐Dimethyl‐2,4‐Hexadiene Enables Isobutylenyl/Prenyl Functionalizations and Rubber Valorization
Authors: Mingueza‐Verdejo Paloma , Rodríguez‐Nuévalos Silvia , Oliver‐Meseguer Judit , Leyva‐Pérez Antonio 
Published: May 2024

Abstract2,5‐Dimethyl‐2,4‐hexadiene is a readily available and easily managable compound, whose symmetric and polymethylated dienic structure should be prone to engage in cross‐metathesis reactions with other alkenes, but this has not been apparently exploited so far. Here we show that this reactant enables the easy synthesis of tri‐ and tetra‐susbtituted alkenes (i. e. isobutylenyl and prenyl groups) from simple alkenes under mild reaction conditions, not only with the conventional 2nd generation Grubbs catalyst but also with other Grela‐type catalyts such as StickyCat,TM AquaMetTM and GreenCatTM. The use of liquid and low volatile 2,5‐dimethyl‐2,4‐hexadiene avoids the use of gaseous alkene reactants and, besides, showcases the reactivity of polyisoprene (rubber), thus allowing to optimize the reaction conditions for rubber upcycling, after metathesis reaction of the pristine or used polymer with simple alkenes. These results bring low volatile isoprene‐type compounds as privileged poly‐substituted reactants for alkene cross‐metathesis reactions.
Defect‐Engineered Metal‐Organic Framework/Polyimide Mixed Matrix Membrane for CO2 Separation
Authors: Mashhadikhan Samaneh , Amooghin Abtin Ebadi , Masoomi Mohammad Yaser , Sanaeepur Hamidreza , Garcia Hermenegildo 
Published: May 2024

AbstractDefect‐engineered metal–organic frameworks (MOFs) with outstanding structural and chemical features have become excellent candidates for specific separation applications. The introduction of structural defects in MOFs as an efficient approach to manipulate their functionality provides excellent opportunities for the preparation of MOF‐based mixed matrix membranes (MMMs). However, the use of this strategy to adjust the properties and develop the separation performance of gas separation membranes is still in its early stages. Here, a novel defect‐engineered MOF (quasi ZrFum or Q‐ZrFum) was synthesized via a controlled thermal deligandation process and incorporated into a CO2‐philic 6FDA‐durene polyimide (PI) matrix to form Q‐ZrFum loaded MMMs. Defect‐engineered MOFs and fabricated MMMs were investigated regarding their characteristic properties and separation performance. The incorporation of defects into the MOF structure increases the pore size and provides unsaturated active metal sites that positively affect CO2 molecule transport. The interfacial compatibility between the Q‐ZrFum particles and the PI matrix increases via the deligandation process, which improves the mechanical strength of Q‐ZrFum loaded membranes. MMM containing 5 wt.% of defect‐engineered Q‐ZrFum exhibits excellent CO2 permeability of 1308 Barrer, which increased by 99 % compared to the pure PI membrane (656 Barrer) at a feed pressure of 2 bar. CO2/CH4 and CO2/N2 selectivity reached 44 and 26.6 which increased by about 70 and 16 %, respectively. This study emphasizes that defect‐engineered MOFs can be promising candidates for use as fillers in the preparation of MMMs for the future development of membrane‐based gas separation applications.
Organocatalyzed Asymmetric Conjugate Addition of Alcohols to β‐Fluoroalkyl Vinylsulfones by Bifunctional Phosphonium Salt Catalyst
Authors: Luo Xingjie , Jiang Zhiyu , Yang Siqun , Ren Xiaoyu , Wang Tianli 
Published: May 2024

AbstractChiral secondary alcohols, serving as essential structural motifs, hold significant potential for diverse applications. The exploration of effective synthetic strategies toward these compounds is both attractive and challenging. Herein, we present an asymmetric oxa‐Michael reaction involving aliphatic alcohols as nucleophiles and β‐fluoroalkyl vinylsulfones catalyzed by bifunctional phosphonium salt (BPS), achieving high yields and excellent enantioselectivities (up to 98 % yield and 98 % ee). Additionally, a sequential process including asymmetric oxa‐Michael and debenzylation, facilitated by BPS/Lewis acid cooperation, was revealed for synthesizing diverse chiral secondary alcohol compounds in high yields (81–88 %) with consistent stereoselectivities. Furthermore, mechanistic explorations and subsequent results unveiled that the enantioselectivity originates from hydrogen‐bonding and ion‐pair interactions between the BPS catalyst and the substrates.
Stereoselective Synthesis of Polysubstituted Dihydropyrroles via 1,5‐Addition and N‐1,4‐Addition Cascade
Authors: Zhang Jing‐Ming , Wang Yu‐Chao , Chen Liang , Ma Chao , He Zhi‐Tao 
Published: May 2024

AbstractAn unprecedented 1,5‐addition/N‐1,4‐addition cascade reaction is established via palladium hydride catalysis. A variety of polysubstituted dihydropyrrole skeletons are constructed in high yield and with exclusively >20 : 1 diastereoselectivity. An enantioselective protocol of this design is also developed to provide a novel access to enantioenriched dihydropyrroles.
A Cu/MnOx Composite with Copper‐Doping‐Induced Oxygen Vacancies as a Cathode for Aqueous Zinc‐Ion Batteries
Authors: Han Miao , Jia Hongsheng , Wang Yubo , Li Siqi , E Yuanlong , Liu Yanqing , Wang Qingshuang , Liu Wanqiang 
Published: May 2024

AbstractAqueous zinc‐ion batteries are anticipated to be the next generation of important energy storage devices to replace lithium‐ion batteries due to the ongoing use of lithium resources and the safety hazards associated with organic electrolytes in lithium‐ion batteries. Manganese‐based compounds, including MnOx materials, have prominent places among the many zinc‐ion battery cathode materials. Additionally, Cu doping can cause the creation of an oxygen vacancy, which increases the material‘s internal electric field and enhances cycle stability. MnOx also has great cyclic stability and promotes ion transport. At a current density of 0.2 A g−1, the Cu/MnOx nanocomposite obtained a high specific capacitance of 304.4 mAh g−1. In addition, Cu/MnOx nanocomposites showed A high specific capacity of 198.9 mAh g−1 after 1000 cycles at a current density of 0.5 A g−1. Therefore, Cu/MnOx nanocomposites are expected to be a strong contender for the next generation of zinc‐ion battery cathode materials in high energy density storage systems.
Hydrogen isotopes 1,2,3H–A school lab concept for an exemplary insight into chemical research and the work of researchers in chemistry
Authors: Gromm Liesa , Asmis Knut R. , Zeitler Kirsten , Sälker Jannik , Heimann Rebekka 
Published: May 2024

AbstractIn diesem Beitrag wird ein Schülerlaborkonzept zum Graduiertenkolleg 1,2,3H vorgestellt. Aus diesem Forschungsprojekt wurde beispielhaft ein Teilprojekt zur photokatalytischen Deuterierung ausgewählt, um Schüler:innen einen Einblick in chemische Forschung und die Arbeit von in der Chemie Forschenden zu ermöglichen. Die Schüler:innen erarbeiten im Schülerlabor durch modellhafte Experimente Wissen zu Wasserstoff (1H) und Deuterium (2H), der Photokatalyse sowie der Deuterierung mittels Photokatalyse. Sie lernen zudem einzelne Forscher:innen aus diesem Projekt durch videobasierte Interviews kennen.
Halophiles and their adaptations: A comprehensive review on recent progress and prospects in biodesalination applications
Authors: Linekha Radhakrishnan , Jeno Jose Gnanaleela Aswin , Abirami Krishnan , Yamunadevi Balakrishnan , Nakkeeran Ekambaram 
Published: May 2024

AbstractWorldwide climate change, rising population, and industrialization have raised the global demand for freshwater. Desalinating brackish water has become a sustainable technology for drinking and agriculture to overcome global water scarcity. Thriving biodesalination technology has become more attractive and eco‐friendly than the present physicochemical desalination methods, which are expensive and energy‐intensive. Researchers are exploring the bioutilization of nature's potential for desalination using halophiles like haloarchaea, halobacteria, halophytic algae, and plants. Biomimetic desalination membranes have been developed, inspired by the desalination mechanism in animals. This comprehensive review explores recent advancements and potential applications of halophiles in biodesalination to exploit them effectively. It provides an overview of the opportunities and challenges associated with harnessing halophiles for the removal of salts from brackish and seawater sources. This review also focuses on insights into biomolecules produced by the halophilic microorganisms and halophytes in the desalination process. Understanding the mechanism of action of these biomolecules will edify the effective unexplored research areas in biomimicry and bioutilization to overcome the existing limitations in water treatment.
State‐of‐the‐Art CO2 Reduction in Electrochemical Microfluidic Systems: A Short Review and New Perspectives
Authors: Abdul Ali Mian , Rodrigues Zanata Cinthia , Alves Martins Cauê 
Published: May 2024

AbstractThe need to mitigate carbon dioxide has motivated an influx of interest in innovative technologies, and microfluidic systems have emerged as a promising forefront in this endeavor. This short review analyzes CO2 reduction within microfluidic platforms, thoroughly investigating existing methodologies, challenges, and novel perspectives. This work commences with a detailed exposition of the fundamental principles governing microfluidic electrolyzers, elucidating the interaction of microchannels and electrodes. We show the electrochemical reactions supporting CO2 reduction, detailing the processes at the cathode. The use of microfluidic systems encompasses precise control over reaction conditions, efficient mass transport, reduced energy consumption, high throughput screening capabilities, integration with analytical tools, and portability. Catalyst selection for optimal CO2 reduction products, technical complexities, integration of renewable energy sources, and cost‐effectiveness are notable challenges on the horizon. A perspective on potential pathways to resolution is delineated, with each impediment succinctly but insightfully addressed. Moreover, this review extends beyond a looking‐back analysis, propounding innovative perspectives. It posits the concept of microfluidic fuel cells directly fueled by CO2. This work seeks to inspire new researchers and innovation in the field by comparing the present state‐of‐the‐art with prospective avenues of exploration.
Editorial – “Special Collection: 30 Years of PIP” – Physicochemistry of Interfacial Phenomena
Authors: Wiśniewska Małgorzata , Nowicki Piotr 
Published: May 2024

Abstract2023 marked the 30th anniversary of the Section of Physicochemistry of Interfacial Phenomena (PIP) of the Polish Chemical Society (PCS). It was established in 1993 on the initiative of members of the Lublin Branch of PCS. On May 18 the same year, the Chairman of the Branch, Prof. Roman Leboda asked the President of the Management Board of PCS to register a new section, called Physical Chemistry of Surface Phenomena. Prof. Władysław Rudziński was elected for the chairman of the Section, who is a world‐renowned specialist in the field of adsorption. In May 1994, the inaugural meeting of the founding members of the Section took place in Kazimierz Dolny, Poland. The aim of it was presentation of the research topics of scientists representing various centers and teams that are part of Section. On June 10, 1997, at one of the subsequent meetings in Kraków, its members unanimously decided to change the name to the Section of Physicochemistry of Interfacial Phenomena.
Thiocarbonyl‐Bridged N‐Heterotriangulenes for Energy Efficient Triplet Photosensitization: A Theoretical Perspective
Authors: Manna Arun K. 
Published: May 2024

AbstractStructurally‐rigid metal‐free organic molecules are of high demand for various triplet harvesting applications. However, inefficient intersystem crossing (ISC) due to large singlet‐triplet gap (
) and small spin‐orbit coupling (SOC) between lowest excited singlet and triplet often limits their efficiency. Excited electronic states, fluorescence and ISC rates in several thiocarbonyl‐bridged N‐heterotriangulene (
S‐HTG) with systematically increased thione content (
0–3) are investigated implementing polarization consistent time‐dependent optimally‐tuned range‐separated hybrid. All
S‐HTGs are dynamically stable and also thermodynamically feasible to synthesize. Relative energies of several low‐lying singlets (
) and triplets (
), and their excitation nature (i. e.,
or
) and SOC are determined for these
S‐HTGs in dichloromethane. Low‐energy optical peak displays gradual red‐shift with increasing thione content due to relatively smaller electronic gap resulted from greater degree of orbital delocalization. Significantly large SOC due to different orbital‐symmetry and heavy‐atom effect produces remarkably high ISC rates (
~1012 s−1) for enthalpically favoured
(
) channel in these
S‐HTGs, which outcompete radiative fluorescence rates (~108 s−1) even directly from higher lying optically bright
singlets. Importantly, high energy triplet excitons of ~1.7 eV resulting from such significantly large ISC rates from non‐fluorescent
make these thiocarbonylated HTGs ideal candidates for energy efficient triplet harvest including triplet‐photosensitization.
Environmental data and scores: Lost in translation
Authors: Bernardini Enrico , Fanari Marco , Foscolo Enrico , Ruggiero Francesco 
Published: May 2024

AbstractThis paper investigates methodological issues and limited coverage of providers' environmental scores, which are increasingly employed by investors, financial institutions and policymakers for corporate environmental assessment. The contribution of the paper is twofold. First, regression analysis shows a substantial heterogeneity among the environmental scores of seven providers in the reliance on raw data. However, as some variables are found meaningful across providers, the request to enhance disclosure should focus on such variables. The heterogeneity of the unexplained component of the regression across providers can be arguably referred to as judgemental factors and underlines the providers' different focus on financial risk or environmental impact. Second, we propose a classification system based on corporate disclosure data that aims to enable investors to extend the environmental assessment of companies not rated by providers. This system has been calibrated to implement two common investment strategies, that is, best‐in‐class and exclusion and allows to build portfolios with both environmental and financial profiles similar to portfolios based on providers' scores. The work aims to contribute to the intersection between the analysis of methodologies of E‐scores and their practical use for investment purposes. Rather than asking for a mirage of full comparability of E‐scores, the paper substantiates that is of utmost importance to improve the disclosure of corporate data to enhance the environmental assessment as well as the transparency on providers' methodologies to enable investors to select E‐scores consistent with their risk‐impact preferences. Such transparency will foster the development of sustainable finance.
Influence of Water Hardness and Complexing Agents on Electrochemical Hydrogen Peroxide Generation
Authors: Enstrup Marius Simon , Steinmann Jan , Daragan Freyja Galina , Dangpiaei Babak , Kunz Ulrich 
Published: May 2024

AbstractRecently, many studies have been published regarding electrochemical oxygen reduction reaction for generating hydrogen peroxide (H2O2) using gas diffusion electrodes (GDEs) for various applications. Sodium salts solved in deionized water were usually used as supporting electrolytes. In technical applications, however, tap water‐based electrolytes with hardeners are particularly relevant and have only been considered in a few studies to date. In this work, we investigated the influence of hardeners on H2O2‐generation at 150 mA cm−2 and were able to show that scaling occurs predominantly on the GDE‐surface and not in its pore structure. With the novel method in electrochemical synthesis by using complexing agents to bind hardeners, we were able to significantly reduce the scaling. Even after 10 h of operation, the reactor still achieves a faradaic efficiency (FE) of above 70 % (>67 mg h−1 cm−2), comparable to the experiments without hardeners and complexing agents in the electrolyte. Furthermore, we demonstrate that the complexing agents are not electrochemically converted at the carbon‐based GDE and behave inertly. If the cell is operated with complexing agents and rinsed with acidic liquid (anolyte) between batches, scaling can be completely avoided.
Enhanced Piezocatalytic Performance of Li‐doped BaTiO3 Through a Facile Sonication‐Assisted Precipitation Approach
Authors: Dong Zekun , Guan Peiyuan , Zhou Lu , Jiang Yue , Chen Fandi , Wang Jinbo , Jia Haowei , Huang Yixuan , Cao Tao , Meng Linghui , Zhou Yingze , Li Mengyao , Wan Tao , Hu Long , Xu Zhemi , Han Zhaojun , Chu Dewei 
Published: May 2024

AbstractPiezocatalysis‐induced dye degradation has garnered significant attention as an effective method for addressing wastewater treatment challenges. In our study, we employed a room‐temperature sonochemical method to synthesize piezoelectric barium titanate nanoparticles (BaTiO3: BTO) with varying levels of Li doping. This approach not only streamlined the sample preparation process but also significantly reduced the overall time required for synthesis, making it a highly efficient and practical method. One of the key findings was the exceptional performance of the Li‐doped BTO nanoparticles. With 20 mg of Li additive, we achieved 90 % removal of Rhodamine B (RhB) dye within a relatively short timeframe of 150 minutes, all while subjecting the sample to ultrasonic vibration. This rapid and efficient dye degradation was further evidenced by the calculated kinetic rate constant, which indicated seven times faster degradation rate compared to pure BTO. The enhanced piezoelectric performance observed in the Li‐doped BTO nanoparticles can be attributed to the strategic substitution of Li atoms, which facilitated a more efficient transfer of charge charges at the interface. Overall, our study underscores the potential of piezocatalysis coupled with advanced materials like Li‐doped BTO nanoparticles as a viable and promising solution for wastewater treatment, offering both efficiency and environmental sustainability.
TRBC1 in flow cytometry: Assay development, validation, and reporting considerations
Authors: Devitt Katherine A. , Kern Wolfgang , Li Weijie , Wang Xuehai , Wong Allyson J. , Furtado Felipe M. , Oak Jean S. , Illingworth Andrea 
Published: May 2024

AbstractThe assessment of T‐cell clonality by flow cytometry has long been suboptimal, relying on aberrant marker expression and/or intensity. The introduction of TRBC1 shows much promise for improving the diagnosis of T‐cell neoplasms in the clinical flow laboratory. Most laboratories considering this marker already have existing panels designed for T‐cell workups and will be determining how best to incorporate TRBC1. We present this comprehensive summary of TRBC1 and supplemental case examples to familiarize the flow cytometry community with its potential for routine application, provide examples of how to incorporate it into T‐cell panels, and signal caution in interpreting the results in certain diagnostic scenarios where appropriate.