bluuebunny/crossref_metadata_2025_split huggingface dataset:
Overcoming Challenges in Electrosynthesis Using High‐Throughput Electrochemistry: Hypervalent Iodine‐Mediated Phenol Dearomatization, a Case Study
Authors: Juneau Antoine , Abdolhosseini Marzieh , Rocq Camille , Pham Hanh D. M. , Pascall Mia , Khaliullin Rustam Z. , Canesi Sylvain , McCalla Eric , Mauzeroll Janine 
Published: May 2024

AbstractDespite many recent efforts, the field of organic electrosyn‐thesis faces important challenges due to the intricate nature of heterogeneous redox processes, the wide parameter space to be explored and the lack of standardized methods. To overcome these limitations, we developed a cost‐effective high‐throughput electrochemical (HTE) reactor capable of running 24 individually controlled parallel reactions. This system allows the rapid testing of electrochemical parameters on a given reaction, assessing not only yield but also reproducibility. Using the hypervalent iodine‐mediated dearomatization of phloretic acid as a demonstration of HTE capabilities, we ran more than 200 electrosyntheses in different experimental conditions and demonstrate the effect of parameters such as total charge transferred, current, electrode materials, electrolyte formulation and concentration, mediator formulation and concentration and electrochemical technique of oxidation. Notably, this report demonstrates that while catalytic amounts of iodine mediator can be used successfully, the reproducibility may be affected, which calls for a cautious approach when developing similar transformations. Using cyclic voltammetry, density functional theory, chronopotentiometry, and Raman spectroscopy, we shed light on the causes of this issue.
Gaining Insights into the Interplay between Optical and Magnetic Properties in Photoexcited Coordination Compounds
Authors: Braun Jonas , Powell Annie K. , Unterreiner Andreas‐Neil 
Published: May 2024

AbstractWe describe early and recent advances in the fascinating field of combined magnetic and optical properties of inorganic coordination compounds and in particular of 3d–4f single molecule magnets. We cover various applied techniques which allow for the correlation of results obtained in the frequency and time domain in order to highlight the specific properties of these compounds and the future challenges towards multidimensional spectroscopic tools. An important point is to understand the details of the interplay of magnetic and optical properties through performing time‐resolved studies in the presence of external fields especially magnetic ones. This will enable further exploration of this fundamental interactions i. e. the two components of electromagnetic radiation influencing optical properties.
Interaction of C60 with Methylammonium Lead Iodide Perovskite Surfaces: Unveiling the Role of C60 in Surface Engineering
Authors: George Gibu , Posada‐Pérez Sergio 
Published: May 2024

AbstractUnderstanding the interaction between fullerene (C60) and perovskite surfaces is pivotal for advancing the efficiency and stability of perovskite solar cells. In this study, we investigate the adsorption behavior of C60 on methylammonium lead iodide (MAPbI3) surfaces using periodic density functional theory calculations. We explore various surface terminations and defect configurations to elucidate the influence of surface morphology on the C60‐perovskite interaction, computing the adsorption energy and transfer of charge. Our results reveal distinct adsorption energies and charge transfer mechanisms for different surface terminations, shedding light on the role of surface defects in modifying the electronic structure and stability of perovskite materials. Furthermore, we provide insights into the potential of C60 to passivate surface defects, playing a relevant role in the surface reconstruction after the formation of defects. This comprehensive understanding of C60‐perovskite interactions offers valuable guidelines about the role of fullerenes on surface structure and reconstruction.
Tunable Optical Anisotropy in Rare‐Earth Borates with Flexible [BO3] Clusters
Authors: Long Xiangyu , An Ran , Lv Yan , Wu Xueyan , Mutailipu Miriding 
Published: May 2024

AbstractBorates have garnered a lot of attention in the realm of solid‐state chemistry due to their remarkable characteristics, in which the synthesis of borates with isolated [BO3] by adding rare‐earth elements is one of the main areas of structural design study. Five new mixed‐metal Y‐based rare‐earth borates, Ba2ZnY2(BO3)4, KNa2Y(BO3)2, Li2CsY4(BO3)5, LiRb2Y(BO3)2, and RbCaY(BO3)2, have been discovered using the high‐temperature solution approach. Isolated [BO3] clusters arranged in various configurations comprise their entire anionic framework, allowing for optical anisotropy tuning between 0.024 and 0.081 under 1064 nm. In this study, we characterize the relative placements of their [BO3] groups and examine how their structure affects their characteristics. The origin of their considerable optical anisotropy has been proven theoretically. This study unequivocally demonstrates that even a slight alteration to borates′ anionic structure can result in a significant improvement in performance.
New methods for resolution of hydroxychloroquine by forming diastereomeric salt and adding chiral mobile phase agent on RP‐HPLC
Authors: Chen Chen , Peng Yangfeng , Wei Yongming , Liu Mengyuan , Wang Yu , Xiong Siqi , Li Huiyi , He Quan 
Published: May 2024

AbstractHydroxychloroquine (HCQ), 2‐([4‐([7‐Chloro‐4‐quinolyl]amino)pentyl]ethylamino)ethanol, exhibited significant biological activity, while its side effects cannot be overlooked. The RP‐HPLC enantio‐separation was investigated for cost‐effective and convenient optical purity analysis of HCQ. The thermodynamic resolution of Rac‐HCQ, driven by enthalpy and entropy, was achieved on the C18 column using Carboxymethyl‐β‐cyclodextrin (CM‐β‐CD) as the chiral mobile phase agent (CMPA). The effects of CCM‐β‐CD, pH, and triethylamine (TEA) V% on the enantio‐separation process were explored. Under the optimum conditions at 24°C, the retention times for the two enantiomers were and , resulting in . The resolution via diastereomeric salt formation of Rac‐HCQ was developed to obtain the active pharmaceutical ingredient of single enantiomer S‐HCQ. Di‐p‐Anisoyl‐L‐Tartaric Acid (L‐DATA) was proved effective as the resolution agent for Rac‐HCQ. Surprisingly, it was found that refluxing time was a key fact affecting the resolution efficiency, which meant the kinetic dominate during the process of the resolution. Four factors—solvent volume, refluxing time, filtration temperature, and molar ratio—were optimized using the single‐factor method and the response surface method. Two cubic models were established, and the reliability was subsequently verified. Under the optimal conditions, the less soluble salt of 2L‐DATA:S‐HCQ was obtained with a yield of 96.9% and optical purity of 63.0%. The optical purity of this less soluble salt increases to 99.0% with a yield of 74.2% after three rounds recrystallization.
Ein Überblick zum Recycling und zur Verwertung glasfaserverstärkter Kunststoffe
Authors: Milek Magdalena , Fuhrmann Sindy 
Published: May 2024

ZusammenfassungFaserverbundmaterialien sind Schlüsselkomponenten in Zukunftstechnologien. Daraus resultiert eine stark ansteigende Nachfrage und es sind steigende Abfallmengen zu erwarten. Das Faserverbundmaterialrecycling ist seit einigen Jahren ein intensiv erforschtes Themengebiet. Den größten Anteil bilden mit 95 Gew.‐% glasfaserverstärkte Kunststoffe. In diesem Übersichtsartikel liegt der Fokus auf der Wiederverwertung glasfaserverstärkter Kunststoffe. Deren Effektivität und Anwendbarkeit werden beurteilt und der aktuelle Stand der Forschung wird zusammengefasst.
The prognostic value of the Merkel cell polyomavirus serum antibody test: A dual institutional observational study
Authors: Miller David M. , Shalhout Sophia Z. , Wright Kayla M. , Miller Matt A. , Kaufman Howard L. , Emerick Kevin S. , Reeder Harrison T. , Silk Ann W. , Thakuria Manisha 
Published: May 2024

AbstractBackgroundMerkel cell carcinoma (MCC) is an aggressive cancer with often poor outcomes. Limited biomarkers exist for predicting clinical outcomes. The Merkel cell polyomavirus (MCPyV) serum antibody test (AMERK) has shown potential for indicating better recurrence‐free survival in a single‐institution study. The study aimed to evaluate the link between initial AMERK serostatus and survival. Secondary objectives included examining the relationship between initial AMERK titer levels and tumor burden.MethodsA retrospective cohort study across two institutions analyzed patients tested with AMERK within 90 days of MCC diagnosis. Regression models assessed the association of survival outcomes with serostatus, considering various factors. The relationship between AMERK titer and tumor burden indicators was evaluated using ANOVA. Significance testing was exploratory, without a fixed significance level.ResultsOf 261 MCC patients tested, 49.4% were initially seropositive (titer ≥75). Multivariable analysis showed that seropositivity improved recurrence, event‐free, overall, and MCC‐specific survival rates. Strong associations were found between initial AMERK titer and clinical, tumor, and nodal stages, tumor size, and disease extent. Notably, improved survival with seropositivity was observed only in patients with localized disease at initial presentation.ConclusionCirculating antibodies to MCPyV oncoproteins, as indicated by the AMERK test, are linked with better survival in MCC patients with localized disease at presentation. This could enhance patient risk profiling and treatment personalization. The study's retrospective nature and exploratory analysis are key limitations.Plain Language Summary

Merkel cell carcinoma (MCC) is a potentially aggressive skin cancer, and tools to predict patient outcomes are limited.
A blood test called anti‐Merkel cell panel (AMERK), which checks for specific antibodies related to this cancer, might give us some clues.
In this study, we looked at 261 MCC patients who took the AMERK test within 90 days of diagnosis.
We found that patients with an initial positive AMERK result tended to have better outcomes, especially if their cancer was in the early stages.
However, it is important to note that this study has limitations, including using retrospective data and exploratory analyses.
Health‐related social needs, medical financial hardship, and mortality risk among cancer survivors
Authors: Zheng Zhiyuan , Hu Xin , Banegas Matthew P. , Han Xuesong , Zhao Jingxuan , Shi Kewei Sylvia , Yabroff K. Robin 
Published: May 2024

AbstractBackgroundCancer survivors may face challenges affording food, housing, and other living necessities, which are known as health‐related social needs (HRSNs). However, little is known about the associations of HRSNs and mortality risk among adult cancer survivors.MethodsAdult cancer survivors were identified from the 2013–2018 National Health Interview Survey (NHIS) and linked with the NHIS Mortality File with vital status through December 31, 2019. HRSNs, measured by food insecurity, and nonmedical financial worries (e.g., housing costs), was categorized as severe, moderate, and minor/none. Medical financial hardship, including material, psychological, and behavioral domains, was categorized as 2‐3, 1, or 0 domains. Using age as the time scale, the associations of HRSNs and medical financial hardship and mortality risk were assessed with weighted adjusted Cox proportional hazards models.ResultsAmong cancer survivors 18–64 years old (n = 5855), 25.5% and 18.3% reported moderate and severe levels of HRSNs, respectively; among survivors 65–79 years old (n = 5918), 15.6% and 6.6% reported moderate and severe levels of HRSNs, respectively. Among cancer survivors 18–64 years old, severe HRSNs was associated with increased mortality risk (hazards ratio [HR], 2.00; 95% confidence interval [CI], 1.36–2.93, p < .001; reference = minor/none) in adjusted analyses. Among cancer survivors 65–79 years old, 2‐3 domains of medical financial hardship was associated with increased mortality risk (HR, 1.58; 95% CI, 1.13–2.20, p = .007; reference = 0 domain).ConclusionsHSRNs and financial hardship are associated with increased mortality risk among cancer survivors; comprehensive assessment of HRSN and financial hardship connecting patients with relevant services can inform efforts to mitigate adverse consequences of cancer.
Fabrication of Ni‐Polyaniline/Graphene Oxide Composite Electrode with High Capacitance and Water Splitting Activity
Authors: Myasoedova Tatiana N. , Nedoedkova Olga V. , Kalusulingam Rajathsing , Popov Yury V. , Mikheykin Alexey S. , Konstantinov Alexey S. , Zhengyou Li , Mikhailova Tatiana S. , Shmatko Valentina A. , Yalovega Galina E. 
Published: May 2024

AbstractThe Ni‐PANI@GO composite electrode was fabricated via cost effective electrodeposition technique. According to the XRD, FTIR, Raman, SEM, and XPS analyses revealed that the nickel doped PANI@GO composite has been fabricated on the surface of the nickel foam. Addition of nickel significantly enhanced interaction between graphene with PANI leading to higher degree of polyaniline doping though imine groups. Electrochemical investigation revelated the significant performance of the Ni‐PANI@GO composite electrode, boosting an impressive capacitance of 4480 F/g at 40 A/g, surpassing previous Ni‐foam‐based binder‐free electrodes. Notably, Ni‐PANI@GO electrode displayed excellent catalytic activity in both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), generating a considerable volume of the gas bubbles at relatively modest overpotentials of 279 mV and 244 mV respectively. This event allows for the achievement of 20 mA cm−2 current density. Furthermore, in the laboratory‐scale water electrolyzer, a low cell voltage of 1.72 V was achieved, facilitating a water‐splitting current density of 20 mA cm−2. This study underscores the premising potential for the real‐world device's application of the versatile Ni‐PANI@GO composite electrode.
Controlling Chirogenic Effects in Porphyrin Based Supramolecular Systems: Theoretical Analysis Versus Experimental Observations
Authors: Osadchuk Irina , Luts Hanna‐Eliisa , Zahharova Aleksandra , Tamm Toomas , Borovkov Victor 
Published: May 2024

AbstractElectronic circular dichroism (ECD) spectroscopy is a widely employed method for studying chiral analysis, requiring the presence of a chromophore close to a chiral centre. Porphyrinoids are found to be one of the best chromophoric systems serving for this purpose and enabling the application of ECD spectroscopy for chirality determination across diverse classes of organic compounds. Consequently, it is crucial to understand the induction mechanisms of ECD in the porphyrin‐based complexes. The present study explores systematically the influence of secondary chromophores, bonded to an achiral zinc porphyrin or to chiral guest molecules, on the B‐region of ECD spectra using the time‐dependent density functional theory (TD‐DFT) calculations. The study analyses the impact of change in both the conformation of achiral porphyrin (host) and change in position and conformation of chiral organic molecule (guest) on the B‐band of ECD spectra (energy, intensity, sign of Cotton effect). Finally, conclusions made on model complexes are applied to published experimental data, contributing to a deeper understanding of various factors influencing ECD spectra in chiral systems. In addition, a computer program aimed to help rationalise ECD spectra by visualizing corresponding orbital energies, rotatory strengths, electric and magnetic transition moments, and angles between them, is presented.
Palmer Amaranth in the Pacific Northwest
Authors: Adjesiwor Albert T. , Liu Rui , Felix Joel , Alder Clarke 
Published: May 2024

AbstractPalmer amaranth is one of the most troublesome pigweeds in crop production systems in the United States. It only recently started to appear in the Pacific Northwest (PNW). A coordinated extension and outreach effort among land grant universities (University of Idaho, Oregon State University, and Washington State University), Amalgamated Sugar, other commodity commissions, and industry was launched to track Palmer amaranth in the PNW. In 2023, tissue samples were collected from pigweeds suspected to be Palmer amaranth with tests providing confirmation. Palmer amaranth was detected in several crops as well as right‐of‐way and private property. Most of the Palmer amaranth populations were confirmed to be resistant to glyphosate. Additional surveys and resistance screening efforts are underway to map the distribution of Palmer amaranth and assess the level of herbicide resistance across the region. Earn 0.5 CEUs in Integrated Pest Management by reading this article and taking the quiz at https://web.sciencesocieties.org/Learning‐Center/Courses.
Do board attributes influence environmental sustainability disclosure in manufacturing firms? Evidence from sub‐Saharan Africa
Authors: Zhu Naiping , Osei Abednego , Agyemang Andrew Osei 
Published: May 2024

AbstractThe study builds and extends on the literature on the environment, corporate governance, and sustainability by examining how board attributes impact environmental sustainability disclosure (ESD) and, if so, whether each of the two strands of board attributes, namely, board diversity and structural attributes, influence ESD for manufacturing firms in the sub‐Saharan Africa (SSA) region. Based on insights drawn from the human capital theory and board composition, the study developed a model that connects board attributes with ESD. Using a sample of 200 manufacturing firms from 2010 to 2022, the study found an inverse link between gender diversity and ESD, whereas a positive connection was seen between foreign nationals and ESD. Regarding structural attributes, an inverse link was found between board size and ESD, while a positive connection exists between the separation of the board chair from the chief executive officer and ESD. In summary, the findings urge policymakers in the SSA region to strengthen policies on board diversity and structural attributes to promote ESD. Moreover, the findings advise the board of directors to ensure effective and transparent disclosure of environmental‐related issues to stakeholders to guarantee sustainable reporting practices.
Aquivion‐Based Spray Freeze‐Dried Composite Materials for the Cascade Production of γ‐Valerolactone
Authors: Allegri Alessandro , Saotta Anna , Liuzzi Francesca , Gianotti Enrica , Paul Geo , Cattaneo Alice S. , Oldani Claudio , Brigliadori Andrea , Zanoni Ilaria , Fornasari Giuseppe , Dimitratos Nikolaos , Albonetti Stefania 
Published: May 2024

AbstractThe development of multifunctional catalysts is a necessary step to effectively carry out one‐pot cascade reactions, such as that from furfural to γ‐valerolactone. This research effort faces the challenge posed by the intrinsic limit of how many kinds of catalytic sites a single material can bear. In this work, the application of Spray‐Freeze Drying (SFD) as a synthetic technique for the preparation of a wide range of innovative composite multi‐functional catalysts is reported. Herein we show that by the proper combination of Aquivion as a highly active Brønsted acid catalyst and metal oxides as both support materials and Lewis acids (LAS) enable to achieve highly unique efficient and effective dual acid composite catalysts that are able to carry out the cascade reaction from furfural to γ‐valerolactone. The dual catalytic system comprised of Aq/ZrO2 with 30 % polymer content prepared via spray‐freeze drying exhibited GVL yields of 25 % after only 2 h at 180 °C and a remarkably high productivity of 4470 μmolGVL gCat−1 h−1, one of the highest reported results. Mechanistic studies based on experimental and advanced characterisation and spectroscopic techniques, such as, SEM, TEM, 15N MAS NMR and 19F MAS NMR indicate that activity arises from the proper tuning of BAS/LAS (Brønsted Acid Site/Lewis Acid Site) acidic properties.
GWAS advancements to investigate disease associations and biological mechanisms
Authors: Omidiran Oluwaferanmi , Patel Aashna , Usman Sarah , Mhatre Ishani , Abdelhalim Habiba , DeGroat William , Narayanan Rishabh , Singh Kritika , Mendhe Dinesh , Ahmed Zeeshan 
Published: May 2024

AbstractGenome‐wide association studies (GWAS) have been instrumental in elucidating the genetic architecture of various traits and diseases. Despite the success of GWAS, inherent limitations such as identifying rare and ultra‐rare variants, the potential for spurious associations and pinpointing causative agents can undermine diagnostic capabilities. This review provides an overview of GWAS and highlights recent advances in genetics that employ a range of methodologies, including whole‐genome sequencing (WGS), Mendelian randomisation (MR), the Pangenome's high‐quality Telomere‐to‐Telomere (T2T)‐CHM13 panel and the Human BioMolecular Atlas Program (HuBMAP), as potential enablers of current and future GWAS research. The state of the literature demonstrates the capabilities of these techniques to enhance the statistical power of GWAS. WGS, with its comprehensive approach, captures the entire genome, surpassing the capabilities of the traditional GWAS technique focused on predefined single nucleotide polymorphism sites. The Pangenome's T2T‐CHM13 panel, with its holistic approach, aids in the analysis of regions with high sequence identity, such as segmental duplications. MR has advanced causative inference, improving clinical diagnostics and facilitating definitive conclusions. Furthermore, spatial biology techniques such as HuBMAP enable 3D molecular mapping of tissues at single‐cell resolution, offering insights into pathology of complex traits. This study aimed to elucidate and advocate for the increased application of these technologies, highlighting their potential to shape the future of GWAS research.