bluuebunny/crossref_metadata_2025 huggingface dataset:
On divisorial stability of finite covers
Authors: Dervan Ruadhaí , Papazachariou Theodoros Stylianos
Published: May 2024

Divisorial stability of a polarised variety is a stronger – but conjecturally equivalent – variant of uniform K-stability introduced by Boucksom–Jonsson. Whereas uniform K-stability is defined in terms of test configurations, divisorial stability is defined in terms of convex combinations of divisorial valuations on the variety.

We consider the behaviour of divisorial stability under finite group actions and prove that equivariant divisorial stability of a polarised variety is equivalent to log divisorial stability of its quotient. We use this and an interpolation technique to give a general construction of equivariantly divisorially stable polarised varieties.
Orthogonality relations for deep level Deligne–Lusztig schemes of Coxeter type
Authors: Dudas Olivier , Ivanov Alexander B.
Published: May 2024

In this paper, we prove some orthogonality relations for representations arising from deep level Deligne–Lusztig schemes of Coxeter type. This generalizes previous results of Lusztig [Lus04], and of Chan and the second author [CI21b]. Applications include the study of smooth representations of p-adic groups in the cohomology of p-adic Deligne–Lusztig spaces and their relation to the local Langlands correspondences. Also, the geometry of deep level Deligne–Lusztig schemes gets accessible, in the spirit of Lusztig’s work [Lus76].
Case Conceptualization Through the Four Perspectives of Psychiatry
Authors: Vannorsdall Tracy D. , Cranston Christopher
Published: May 2024

Abstract: This practice-oriented paper extends the utility of the perspectives of psychiatry model originally developed at Johns Hopkins University to clinical neuropsychology, focusing particularly on its relevance for post-COVID condition (PCC). By integrating the model’s four key perspectives – disease, dimension, behavior, and life story – it offers a nuanced and comprehensive understanding of the neuropsychological and somatic symptoms associated with PCC. Our arguments are substantiated by empirical evidence and clinical case studies that demonstrate the model’s applicability in crafting targeted therapeutic strategies based on a multidimensional case conceptualization. Overall, the perspectives of psychiatry model emerges as a valuable framework for clinical neuropsychologists, enriching both diagnostic and treatment approaches for complex conditions such as PCC.
Optimized Predictive Coverage by Averaging Time‐Windowed Bayesian Distributions
Authors: Hsueh Han‐Fang , Guthke Anneli , Wöhling Thomas , Nowak Wolfgang
Published: May 2024

Hydrogeological models require reliable uncertainty intervals that honestly reflect the total uncertainties of model predictions. The operation of a conventional Bayesian framework only produces realistic (interpretable in the context of the natural system) inference results if the model structure matches the data‐generating process, that is, applying Bayes' theorem implicitly assumes the underlying model to be true. With an imperfect model, we may obtain a too‐narrow‐for‐its‐bias uncertainty interval when conditioning on a long time‐series of calibration data, because the assumption of a quasi‐true model becomes too strict. To overcome the problem of overconfident posteriors, we propose a non‐parametric Bayesian method, called Tau‐averaging method: it applies Bayesian analysis on sliding time windows along the data time series for calibration. Thus, it obtains so‐called transitional posteriors per time window. Then, we average these into a wider predictive posterior. With the proposed routine, we explicitly capture the time‐varying impact of model error on prediction uncertainty. The length of the calibration window is optimized to maximize goal‐oriented statistical skill scores for predictive coverage. Our method loosens the perfect‐model‐assumption by conditioning only on small windows of the data set at a time, that is, it assumes that “the model is sufficient to follow the system dynamics for a smaller duration.” We test our method on two cases of soil moisture modeling and show how it improves predictive coverage as compared to the conventional Bayesian approach. Our findings demonstrate that the proposed method convincingly overcomes the overconfidence drawback of Bayesian inference under model misspecification and long calibration time‐series.
Comparison of the ABC and ACMG systems for variant classification
Authors: Houge Gunnar , Bratland Eirik , Aukrust Ingvild , Tveten Kristian , Žukauskaitė Gabrielė , Sansovic Ivona , Brea-Fernández Alejandro J. , Mayer Karin , Paakkola Teija , McKenna Caoimhe , Wright William , Markovic Milica Keckarevic , Lildballe Dorte L. , Konecny Michal , Smol Thomas , Alhopuro Pia , Gouttenoire Estelle Arnaud , Obeid Katharina , Todorova Albena , Jankovic Milena , Lubieniecka Joanna M. , Stojiljkovic Maja , Buisine Marie-Pierre , Haukanes Bjørn Ivar , Lorans Marie , Roomere Hanno , Petit François M. , Haanpää Maria K. , Beneteau Claire , Pérez Belén , Plaseska-Karanfilska Dijana , Rath Matthias , Fuhrmann Nico , Ferreira Bibiana I. , Stephanou Coralea , Sjursen Wenche , Maver Aleš , Rouzier Cécile , Chirita-Emandi Adela , Gonçalves João , Kuek Wei Cheng David , Broly Martin , Haer-Wigman Lonneke , Thong Meow-Keong , Tae Sok-Kun , Hyblova Michaela , den Dunnen Johan T. , Laner Andreas
Published: May 2024

The ABC and ACMG variant classification systems were compared by asking mainly European clinical laboratories to classify variants in 10 challenging cases using both systems, and to state if the variant in question would be reported as a relevant result or not as a measure of clinical utility. In contrast to the ABC system, the ACMG system was not made to guide variant reporting but to determine the likelihood of pathogenicity. Nevertheless, this comparison is justified since the ACMG class determines variant reporting in many laboratories. Forty-three laboratories participated in the survey. In seven cases, the classification system used did not influence the reporting likelihood when variants labeled as “maybe report” after ACMG-based classification were included. In three cases of population frequent but disease-associated variants, there was a difference in favor of reporting after ABC classification. A possible reason is that ABC step C (standard variant comments) allows a variant to be reported in one clinical setting but not another, e.g., based on Bayesian-based likelihood calculation of clinical relevance. Finally, the selection of ACMG criteria was compared between 36 laboratories. When excluding criteria used by less than four laboratories (<10%), the average concordance rate was 46%. Taken together, ABC-based classification is more clear-cut than ACMG-based classification since molecular and clinical information is handled separately, and variant reporting can be adapted to the clinical question and phenotype. Furthermore, variants do not get a clinically inappropriate label, like pathogenic when not pathogenic in a clinical context, or variant of unknown significance when the significance is known.
Observation of a promethium complex in solution
Authors: Driscoll Darren M. , White Frankie D. , Pramanik Subhamay , Einkauf Jeffrey D. , Ravel Bruce , Bykov Dmytro , Roy Santanu , Mayes Richard T. , Delmau Lætitia H. , Cary Samantha K. , Dyke Thomas , Miller April , Silveira Matt , VanCleve Shelley M. , Davern Sandra M. , Jansone-Popova Santa , Popovs Ilja , Ivanov Alexander S.
Published: May 2024

Lanthanide rare-earth metals are ubiquitous in modern technologies1–5, but we know little about chemistry of the 61st element, promethium (Pm)6, a lanthanide that is highly radioactive and inaccessible. Despite its importance7,8, Pm has been conspicuously absent from the experimental studies of lanthanides, impeding our full comprehension of the so-called lanthanide contraction phenomenon: a fundamental aspect of the periodic table that is quoted in general chemistry textbooks. Here we demonstrate a stable chelation of the 147Pm radionuclide (half-life of 2.62 years) in aqueous solution by the newly synthesized organic diglycolamide ligand. The resulting homoleptic PmIII complex is studied using synchrotron X-ray absorption spectroscopy and quantum chemical calculations to establish the coordination structure and a bond distance of promethium. These fundamental insights allow a complete structural investigation of a full set of isostructural lanthanide complexes, ultimately capturing the lanthanide contraction in solution solely on the basis of experimental observations. Our results show accelerated shortening of bonds at the beginning of the lanthanide series, which can be correlated to the separation trends shown by diglycolamides9–11. The characterization of the radioactive PmIII complex in an aqueous environment deepens our understanding of intra-lanthanide behaviour12–15 and the chemistry and separation of the f-block elements16.
Two-year safety outcomes of iPS cell-derived mesenchymal stromal cells in acute steroid-resistant graft-versus-host disease
Authors: Kelly Kilian , Bloor Adrian J. C. , Griffin James E. , Radia Rohini , Yeung David T. , Rasko John E. J.
Published: May 2024

The first completed clinical trial of induced pluripotent stem cell (iPS cell)-derived cells was conducted in 15 participants with steroid-resistant acute graft-versus-host disease. After intravenous infusion of mesenchymal stromal cells (CYP-001 derived from a clone of human iPS cells), we reported the safety, tolerability and efficacy within the primary evaluation period at day 100. We now report results at the 2-year follow-up: 9 of 15 (60%) participants survived, which compares favorably with previously reported outcomes in studies of steroid-resistant acute graft-versus-host disease. Causes of death were complications commonly observed in recipients of allogeneic hematopoietic stem cell transplantation, and not considered by the investigators to be related to CYP-001 treatment. There were no serious adverse events, tumors or other safety concerns related to CYP-001. In conclusion, systemic delivery of iPS cell-derived cells was safe and well tolerated over 2 years of follow-up, with sustained outcomes up to 2 years after the first infusion. ClinicalTrials.gov registration: NCT02923375.
Preparation and characterization of hybrid polypyrrole nanoparticles as a conducting polymer with controllable size
Authors: Mahmood Javeed , Arsalani Nasser , Naghash-Hamed Samin , Hanif Zahid , Geckeler Kurt E.
Published: May 2024

Hybrid polypyrrole (PPy) nanoparticles were prepared using a low-temperature oxidative polymerization process in an acidic solution with polyethyleneimine (PEI) as a template and amine source. The results showed that the nanoparticles have an amorphous structure in the X-ray diffractogram and exhibited good dispersibility in water, uniform size, and a specific conductivity ranging from 0.1 to 6.9 S/cm. The particle size could be tuned from 85 to 300 nm by varying the reactant concentration. Undoping the samples with sodium hydroxide (NaOH) solution altered the optical absorption properties and surface roughness of the particles. However, it did not affect the particle size. The nanoparticles also exhibited optical sensing properties based on their UV–vis absorption changes with the pH. Moreover, nanoparticles could have potential applications in gene delivery and bio-adsorption for contaminant removal. This work demonstrates a simple and effective method for preparing hybrid polypyrrole nanoparticles with controllable size, dispersibility, and conductivity for various nanotechnology, biotechnology, and environmental engineering purposes.
Assessing eco-geographic influences on COVID-19 transmission: a global analysis
Authors: Pan Jing , Villalan Arivizhivendhan Kannan , Ni Guanying , Wu Renna , Sui ShiFeng , Wu Xiaodong , Wang XiaoLong
Published: May 2024

COVID-19 has been massively transmitted for almost 3 years, and its multiple variants have caused serious health problems and an economic crisis. Our goal was to identify the influencing factors that reduce the threshold of disease transmission and to analyze the epidemiological patterns of COVID-19. This study served as an early assessment of the epidemiological characteristics of COVID-19 using the MaxEnt species distribution algorithm using the maximum entropy model. The transmission of COVID-19 was evaluated based on human factors and environmental variables, including climate, terrain and vegetation, along with COVID-19 daily confirmed case location data. The results of the SDM model indicate that population density was the major factor influencing the spread of COVID-19. Altitude, land cover and climatic factor showed low impact. We identified a set of practical, high-resolution, multi-factor-based maximum entropy ecological niche risk prediction systems to assess the transmission risk of the COVID-19 epidemic globally. This study provided a comprehensive analysis of various factors influencing the transmission of COVID-19, incorporating both human and environmental variables. These findings emphasize the role of different types of influencing variables in disease transmission, which could have implications for global health regulations and preparedness strategies for future outbreaks.
Knowledge, attitude, and practice toward sleep disorders and sleep hygiene among perimenopausal women
Authors: Shi Xiaomin , Shi Yi , Wang Jie , Wang Hui , Li Yunru
Published: May 2024

This cross-sectional study aimed to explore the knowledge, attitude and practice (KAP) toward sleep disorders and sleep hygiene among perimenopausal women, who were enrolled in Dezhou region of Shandong Province between July and September 2023. A total of 720 valid questionnaires were collected (mean age: 51.28 ± 4.32 years old), and 344 (47.78%) reported experiencing insomnia. The mean scores for knowledge, attitude, practice, and Dysfunctional Beliefs and Attitudes about Sleep (DBAS) were 15.73 ± 7.60 (possible range: 0–36), 29.35 ± 3.15 (possible range: 10–50), 28.54 ± 4.03 (possible range: 10–50), and 6.79 ± 1.90 (possible range: 0–10), respectively. Path analysis showed that knowledge had direct effects on attitude (β = 0.04, 95% CI 0.01–0.07, P = 0.001), and DBAS (β = 0.04, 95% CI 0.02–0.05, P < 0.001). Knowledge had direct effects (β = 0.11, 95% CI 0.08–0.15, P < 0.001) and indirect (β = 0.02, 95% CI 0.00–0.03, P = 0.002) effect on practice. Moreover, attitude also had a direct impact on practice (β = 0.34, 95% CI 0.25–0.43, P < 0.001). In conclusion, perimenopausal women exhibited insufficient knowledge, negative attitude, inactive practice toward sleep disorders and sleep hygiene, and unfavorable DBAS, emphasizing the need for targeted healthcare interventions.
Repeated diagnostic ultrasound exposure modifies the structural properties of CA1 dendrites and alters the hippocampal transcriptome
Authors: Winkler-Ferenczi Zsuzsanna , Pelyvas Bence , Nagy Marianna , Marosi Maria , Beresova Monika , Varga Rita , Bencze Janos , Szucs Peter , Berenyi Ervin , Englohner Angelika , Meszar Zoltan , Papp Tamas
Published: May 2024

The development of neurons is regulated by several spatiotemporally changing factors, which are crucial to give the ability of neurons to form functional networks. While external physical stimuli may impact the early developmental stages of neurons, the medium and long-term consequences of these influences have yet to be thoroughly examined. Using an animal model, this study focuses on the morphological and transcriptome changes of the hippocampus that may occur as a consequence of fetal ultrasound examination. We selectively labeled CA1 neurons of the hippocampus with in-utero electroporation to analyze their morphological features. Furthermore, certain samples also went through RNA sequencing after repetitive ultrasound exposure. US exposure significantly changed several morphological properties of the basal dendritic tree. A notable increase was also observed in the density of spines on the basal dendrites, accompanied by various alterations in individual spine morphology. Transcriptome analysis revealed several up or downregulated genes, which may explain the molecular background of these alterations. Our results suggest that US-derived changes in the dendritic trees of CA1 pyramidal cells might be connected to modification of the transcriptome of the hippocampus and may lead to an increased dendritic input.
Joining up the scattered anticancer knowledge on auraptene and umbelliprenin: a meta-analysis
Authors: Shakiba Mohammadhosein , Rassouli Fatemeh B.
Published: May 2024

Auraptene (AUR) and umbelliprenin (UMB) are naturally occurring prenylated coumarins that have demonstrated promising anticancer effects across various human cancer cell lines. This meta-analysis aimed to systematically assess, compare, and quantify the anticancer efficacy of AUR and UMB by synthesizing evidence from in vitro studies. A comprehensive literature search identified 27 eligible studies investigating AUR or UMB against cancer cells. Mixed-effects models revealed significant negative associations between coumarin dose and viability for AUR (est. = − 2.27) and UMB (est. = − 3.990), underscoring their dose-dependent cytotoxicity. Meta-regression indicated slightly higher potency for UMB over AUR, potentially due to increased lipophilicity imparted by additional isoprenyl units. Machine learning approaches identified coumarin dose and cancer type as the most influential determinants of toxicity, while treatment duration and the specific coumarin displayed weaker effects. Moderate (AUR) to substantial (UMB) between-study heterogeneity was detected, although the findings proved robust. In summary, this meta-analysis establishes AUR and UMB as promising natural anticancer candidates with clear dose-toxicity relationships across diverse malignancies. The structural insights and quantifications of anticancer efficacy can inform forthcoming efforts assessing therapeutic potential in pre-clinical models and human trials.
Multivariate analysis of the phytochemical composition and antioxidant properties in twenty-five accessions across three Achillea species
Authors: Farajpour Mostafa , Ebrahimi Mohsen , Sadat-Hosseini Mohammad , Al-Fekaiki Dhia Falih , Baghizadeh Amin
Published: May 2024

This study explored the chemical composition, antioxidant activity, and total phenol content of aerial parts from 25 accessions of three Achillea species (Achillea wilhelmsii C. Koch, Achillea vermicularis Trin., and Achillea tenuifolia Lam.). The plants were collected from various natural habitats across Iran, encompassing regions such as Central, Western, Southern, Northern, Western, and Northwestern parts of the country. Subsequently, they were grown together under field conditions. The study revealed significant variation in essential oil yields among accessions of A. wilhelmsii, ranging from 0.01 to 0.107%, A. vermicularis with a range of 0.075 to 1.5%, and A. tenuifolia showing a variation of 0.1 to 2%. The study utilized Gas Chromatography–Mass Spectrometry (GC–MS) analysis, revealing 75, 49, and 75 compounds in the essential oils of A. wilhelmsii, A. tenuifolia, and A. vermicularis, respectively. Major components included camphor, 1,8-cineole, anethole, α-pinene, and phytol in A. wilhelmsii, 1,8-cineole, camphor, levo-carvone, and δ-terpinene in A. vermicularis, and β-cubebene, elixene, β-sesquiphellandrene, 1,8-cineole, camphor, and δ-terpinene in A. tenuifolia. The essential oil compositions of A. wilhelmsii and A. vermicularis were predominantly characterized by oxygenated monoterpenes, whereas that of A. tenuifolia was characterized by sesquiterpenes. Cluster analysis grouped accessions into three clusters, with A. tenuifolia forming a distinct group. Principal Component Analysis (PCA) triplot (62.21% of total variance) confirmed these results and provided insights into compound contributions. Furthermore, total phenolic content and antioxidant activity of the accessions of three species were assessed over 2 years. A. tenuifolia exhibited the highest levels in both categories, with statistically significant linear regression between antioxidant activity and total phenol content for A. tenuifolia and A. wilhelmsii. These findings emphasize significant phytochemical diversity within Achillea species, positioning them as promising natural sources of antioxidants. Further exploration and selection of specific accessions within each species are crucial for unlocking their medicinal potential and supporting cultivation and conservation efforts.
Immobilising an acid-cleavable dimeric phthalocyanine on gold nanobipyramids for intracellular pH detection and photodynamic elimination of cancer cells
Authors: Cao Yue , Wong Roy C. H. , Xue Evelyn Y. , Zhang Han , Wang Jie , Ding Yan , Zhang Lei , Chen Feng , Wang Jianfang , Ng Dennis K. P.
Published: May 2024

An acid-responsive dimeric phthalocyanine has been synthesised and immobilised on the surface of gold nanobipyramids, rendering the resulting nanocomposite a bimodal and bifunctional theranostic agent.
Single-atom nickel sites boosting Si nanowires for photoelectrocatalytic CO2 conversion with nearly 100% selectivity
Authors: Kang Jihu , He Wenhao , Wang Keke , Chen Yuanyuan , Liu Yang , Li Ya , Li Wenzhang
Published: May 2024

Single-atom nickel site-modified Si nanowires are utilized for photoelectrocatalytic CO2 reduction to achieve nearly 100% selective CO generation.
Off-the-shelf thermosalience of anthracene-9-thiocarboxamide
Authors: George Gary C. , Kruse Samantha J. , Forbes Tori Z. , Hutchins Kristin M.
Published: May 2024

Thermosalience in an anthracene-thiocarboxamide occurs due to strong anisotropic thermal expansion, and the solid responds uniquely to different external stimuli.
Correction: Facile preparation of a Ni–imidazole compound with high activity for ethylene dimerization
Authors: Liu Zhaohui , Li Guanxing , Alalouni Mohammed R. , Chen Ziyin , Dong Xinglong , Wang Jianjian , Chen Cailing
Published: May 2024

Correction for ‘Facile preparation of a Ni–imidazole compound with high activity for ethylene dimerization’ by Zhaohui Liu et al., Chem. Commun., 2024, 60, 188–191, https://doi.org/10.1039/D3CC04794F.
Exploring Cr and molten salt interfacial interactions for molten salt applications
Authors: Liu Xiaoyang , Liu Yang , Gibson Luke D. , Ge Mingyuan , Olds Daniel , Leshchev Denis , Bai Jianming , Plonka Anna M. , Halstenberg Phillip , Zhong Hui , Ghose Sanjit , Lin Cheng-Hung , Zheng Xiaoyin , Xiao Xianghui , Lee Wah-Keat , Dai Sheng , Samolyuk German D. , Bryantsev Vyacheslav S. , Frenkel Anatoly I. , Chen-Wiegart Yu-chen Karen
Published: May 2024

Studying the morphological, chemical and structural evolution of Cr in molten salt provides insight into metal–molten salt interfacial behaviors.
Large valley splitting and vacancy-induced valley polarization in two-dimensional WSeNH
Authors: Wang Ziqi , Han Xuening , Liang Yan
Published: May 2024

2D WSeNH emerges as a promising valleytronic material with significant valley splitting, where valley polarizations can also be achieved by introducing hydrogen vacancies.
Conformational control of antimicrobial peptide amphiphilicity: consequences for boosting membrane interactions and antimicrobial effects of photocatalytic TiO2 nanoparticles
Authors: Caselli Lucrezia , Köhler Sebastian , Schirone Davide , Humphreys Ben , Malmsten Martin
Published: May 2024

Conformationally controlled amphiphilicity of antimicrobial peptides affects their ability to coat photocatalytic TiO2 nanoparticles (NPs) and controls membrane interactions of peptide-coated TiO2 NPs, boosting their antimicrobial effects.
Chemical models for dense solutions
Authors: Dufrêche J.-F. , Siboulet B. , Duvail M.
Published: May 2024

Here we examine the question of the chemical models widely used to describe dense solutions, particularly ionic solutions.
Agile synthesis and automated, high-throughput evaluation of diglycolamides for liquid–liquid extraction of rare-earth elements
Authors: An Lun , Yao Yue , Hall Tyler B. , Zhao Fu , Qi Long
Published: May 2024

The study presents a scalable and sustainable extraction method for rare earth, featuring a green, scalable synthesis of diglycolamides that reduces greenhouse gas emissions by 67% and a liquid-liquid extraction workflow.
S-Alkylation of cysteine-containing peptides using thianthenium salts as an alkyl source in flow
Authors: Lv Hao , Liu Jie , Qin Long-Zhou , Sun Hao , Wang Jian , Zhu Shan-Shan , Duan Xiu , Yuan Xin , Qiu Jiang-Kai , Guo Kai
Published: May 2024

A green strategy for the selective alkylation of cysteine-containing peptides in a continuous flow reactor has been developed, providing an efficient pathway to alkylated cysteine-containing peptides under mild conditions.
Electrochemically driven cross-electrophile esterification of alkyl halides
Authors: Liu Yu , Xie Shentong , Yin Yuqing , Lu Ming , Wang Pengcheng , Shi Renyi
Published: May 2024

A catalyst-free electrochemically driven cross-electrophile esterification has been developed. Various 2-phenylacetic esters are accessed from simple and cheap alkyl halides and alkyl chloroformates with up to 98% yields.
Combination of the internal standard and dominant factor PLS for improving long-term stability of LIBS measurements
Authors: Zhou Yang , Sun Lanxiang , Li Yang , Xin Yong , Dong Wei , Wang Jinchi
Published: May 2024

This study combines the internal standard and the dominant factor PLS to improve the long-term stability of LIBS.
Optoelectronic properties of ambipolar transport triphenylene-perylene donor–acceptor discotic liquid crystals
Authors: Zhang Maoxin , Liao Ruijuan , Zhang Ao , Fang Yi , Song Xiaoli , Xie Mingsi , Wu Ti , Zhang Chunxiu , Yang Huanzhi , Yu Haifeng
Published: May 2024

Schematic diagram of the ambipolar transport channel formed by nano-segregation of the rectangular columnar phase of the D–A discotic liquid crystal molecule.
Method for holistic optimization of the manufacturing process numerically described as low-dimensional database
Authors: Chivu Cezarina , Afteni Mitica , Frumusanu Gabriel-Radu
Published: May 2024

The management of the production processes in an optimal manner involves the usage of knowledge about past jobs as reference for current decisions. During a manufacturing flow in every process step the process engineers could be in situations that request quick decisions based on comparison of different potential manufacturing paths. The Method for Holistic Optimization was developed in order to be used as support for decisions. The method was validated thru different studies. For the mentioned studies there were used artificial and real instances databases. The approach of the optimal management of the manufacturing processes was developed in the current study in order to estimate the consequences of a decision, are used known methods, such as: NN modeling, big data analysis, statistics, etc. In all these cases, the database size plays an essential role in terms of estimation quality. The main purpose of the study is to analyze and validate that the Method for Holistic Optimization is feasible to be used in case a decision-maker uses a reduced database. This can be a significant advantage compared with other methods. The study it is performed using an instance database which was artificially generated in case of a turning process. The obtained results are consistent and promising.
Palladium-Catalyzed Cyanations of Aryl Imidazolylsulfonates with K4[Fe(CN)6]: A Pragmatic Approach to Benzonitriles from Phenols
Authors: Albaneze-Walker Jennifer , Frantz Doug E. , Wilson Nicolas A. , Palmer William M. , Ganley Jacob M. , Coombs John R. , Levorse Mark S.
Published: May 2024

A general Pd-catalyzed approach for the conversion of phenols into benzonitriles via aryl imidazolylsulfonates with a non-toxic cyanide source, potassium ferrocyanide, has been developed. Salient features of this method include low palladium precatalyst loadings (as low as 1.0 mol% total Pd), mild reaction conditions, and environmentally benign by-products compared to other (pseudo)halide aryl electrophiles. The initial scope of the reaction on a range of phenolic precursors is demonstrated including a one-pot, two-step approach to convert phenols directly into benzonitriles.
Synthesis of Heterocyclic Compounds with Pyrimidine-4-carbaldehydes as Key Intermediates
Authors: Zimmer Reinhold , Reissig Hans-Ulrich , Mavroskoufis Alexandros , Deckert Samuel , Fopp Carolin , Hertwig Hakon , Schydlo Jakob John , Bera Mrinal K.
Published: May 2024

With the motivation to expand the compound library of specifically substituted pyrimidine derivatives, we prepared several pyrimidine-4-carbaldehydes. In most cases, the chemoselective oxidation of 4-hydroxymethyl-substituted pyrimidine derivatives could be achieved in good yields to provide the desired compounds. Alternatively, the aldehydes were prepared by Riley oxidation with selenium dioxide from the corresponding 4-methylpyrimidines. The formyl group of these compounds was employed as handle to generate alkynyl, cyano, oxazol-5-yl or β-ketoester substituents. Furthermore, two methods were found to prepare furo[3,2-d]pyrimidines. A serendipitously discovered reaction to a 6-(pyrimidin-4-yl)furo[3,2-d]pyrimidin-7-ol derivative involves a mechanistically interestingly ‘dimerization’ process with a benzoin addition as key step. Other compounds in this series contain amino, azido, or 1,2,3-triazol-1-yl groups. All these transformations to highly substituted pyrimidine derivatives demonstrate the synthetic versatility of pyrimidine-4-carbaldehydes and similar compounds.
Radical right and anti-vax protests between movements and parties: a comparative study
Authors: Caiani Manuela , Susanszky Pal , Saridakis Nikos
Published: May 2024

Mobilisations opposed to vaccinations and other Covid-19-related measures have dominated the protest arena in the recent years of the pandemic. Radical right collective actors, whether newly emerging or revitalised, have successfully shaped public discourses and gained significant roles on the streets and in party politics. This paper analyses the radical right (RR) mobilisation that takes place in response to the pandemic, looking at the main actors, demands and strategies behind protest events, and paying particular attention to the relationship between movements and parties. The analysis focusses on Italy and Hungary, two European countries characterised by favourable political opportunities for radical right mobilisation in recent years. The argument is that the pandemic offered a new window of opportunities for the empowerment of (new and old) radical right collective actors, leading, however, to different outcomes in terms of ‘movement–parties’ relations (or ‘movement–parties’ formation). The article draws on a mixed method approach including a protest event analysis based on newspapers and police records (2021–2022), comprising more than 300 events, and 30 in-depth interviews with radical right and anti-vax activists and leaders in both countries. The findings highlight that while health-related demands are the most important issues in both countries, the outcomes of such protests are different, both in terms of the intensity of radical right mobilisation (including violence) and in the movement–party relations. In the Italian case, the protest against vaccines gives birth to a strict division of labour or ‘conflict’ between RR movements (which remained the main actors of the street protest) and political parties (in institutions), while in Hungary the two sides are characterised by ‘cooperation’. These results demonstrate that in the two analysed countries, anti-vax and Covid-19-related protests have different impacts on national politics and the conflict arena, which require investigation of movement–party relations to be fully grasped.
How HR managers develop ideas about HR reform: the role of inter-corporate knowledge exchange in Japan
Authors: Conrad Harald , Meyer-Ohle Hendrik
Published: May 2024

Following a call for actor-centric research in HRM, we look at the modes how HR managers acquire HR knowledge. Our interview study with HR managers of large established companies in Japan finds a clear preference for direct inter-corporate knowledge exchanges instead of the engagement of outside consultants. Discussing our findings, we explain the reasons for this preference. Abstracting from the case of Japan, we then propose with reference to institutional theory and isomorphism that the way HR knowledge is spread is linked to the nature of employment systems. In external labour markets, HR knowledge has been reported to be predominantly spread through business consultants, educational institutions, and career changes of HR professionals, resulting in normative isomorphism. We propose that in internal labour markets, like Japan’s, companies resort to direct inter-corporate knowledge exchange, which leads to mimetic isomorphism.
Simultaneous drive-in of Mg and disassociation of Mg-H complex in Ga2O3 by oxygen annealing achieving remarkable current blocking
Authors: Zeng Ke , Bian Zhengliang , Sinha Nishita , Chowdhury Srabanti
Published: May 2024

In order to increase the concentration of Mg in single crystal and epitaxial Ga2O3 solely via diffusion doping technique, different variations of diffusion methods are explored. First, a one-step infinite-source diffusion is compared with a two-step finite-source diffusion. The two-step diffusion is shown to be effective in increasing the Mg concentration in Ga2O3 by nearly 10 times. Furthermore, it was observed that the ambient gas used in the second step diffusion plays a critical role in Mg diffusion. The SIMS result is compared between a sample with second step diffusion in oxygen and another sample in a nitrogen ambient while keeping all other conditions identical. The presence of oxygen gas in the second step annealing is shown to be essential to the increase in Mg concentration and the disassociation of the Mg-H complex. Finally, the current–voltage blocking characteristics of the formed Mg-diffused current blocking layers are measured and are observed to have significantly increased from ∼500 V to more than 1 kV with the achieved Mg diffusion concentration profiles. The two-step oxygen-assisted Mg diffusion doping technique has shown to be a simple yet useful doping tool that paves the way for the realization of various high-power Ga2O3 electron devices.
Field-free magnetization switching through large out-of-plane spin–orbit torque in the ferromagnetic CoPt single layers
Authors: Li Jialiang , Guo Qixun , Lin Ting , Zhang Qinghua , Bai He , Cheng Sheng , Zhan Xiaozhi , Gu Lin , Zhu Tao
Published: May 2024

Spin–orbit torque (SOT) induced magnetization switching in an energy-efficient and fast way has exhibited great application potential in next generation magnetic memories. However, a complicated layer structure is usually needed to break the mirror symmetry for achieving SOT induced field-free magnetization switching. Here, we report a sizeable field-free magnetization switching through large out-of-plane SOT in the chemically disordered A1-CoxPt100−x single layers within a Co composition range from 40 to 70. The largest absolute out-of-plane SOT efficiency is found at its equiatomic concentration (Co50Pt50), in which the absolute in-plane SOT efficiency also reaches the maximum value, 22.7 Oe/107 A cm−2. We further demonstrate that the symmetry dependence of field-free magnetization switching might arise from the chemically ordered L11-CoPt nano-scaled platelets formed during the sample deposition. We expect that the experimental identification of the field-free magnetization switching in the ferromagnetic CoPt single layer is desirable to simplify the applications of spin logic devices.
Tunable magnetic anisotropy, Curie temperature, and band alignment of two-dimensional ferromagnet VSiSnN4 via nonvolatile ferroelectrical control
Authors: Li Kang-Jie , Wang Ze-Quan , Chen Zu-Xin , Hou Yusheng
Published: May 2024

The emergence of multiferroic materials, which possess both ferromagnetic (FM) and ferroelectric (FE) properties, drive advancements in magnetoelectric applications and the next generation of spintronics. Based on first-principles calculations, we investigate an engineered two-dimensional multiferroic van der Waals heterostructures consisting of FM VSiSnN4 monolayer (ML) and fully hydrogenated FE AlN bilayer. We find that the magnetic anisotropy of VSiSnN4 ML is tunable between out-of-plane and in-plane, and a phase transition between semiconductor and metal is induced in VSiSnN4/AlN bilayer when the FE polarization direction of AlN bilayer is reversed. Surprisingly, when the FE polarization of AlN bilayer is upward, the Curie temperature of VSiSnN4/AlN bilayer can be significantly increased from 204 to 284 K. Such nonvolatile and tunable magnetic anisotropy, Curie temperature, and band alignment in VSiSnN4/AlN multiferroic heterostructure are highly promising for future low-current operation of data storage and logic devices.
Working with benchmark datasets in the Cuby framework
Authors: Řezáč Jan , Kontkanen Outi Vilhelmiina , Nováček Martin
Published: May 2024

The development and benchmarking of computational chemistry methods rely on comparison with benchmark data. More and larger benchmark datasets are becoming available, and working efficiently with them is a necessity. The Cuby framework provides rich functionality for working with datasets, comes with many ready-to-use predefined benchmark sets, and interfaces with a wide range of computational chemistry software packages. Here, we review the tools Cuby provides for working with datasets and provide examples of more advanced workflows, such as handling large numbers of computations on high performance computing resources and reusing previously computed data. Cuby has also been extended recently to include two important benchmark databases, NCIAtlas and GMTKN55.
Assessing the global natural orbital functional approximation on model systems with strong correlation
Authors: Mitxelena Ion , Piris Mario
Published: May 2024

In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated occupation numbers, often require hybridization with other methods to fully account for all correlation effects. Recently, a global NOF (GNOF) has been proposed [Piris, Phys. Rev. Lett. 127, 233001 (2021)] to comprehensively address both dynamic and static correlations. This study evaluates the performance of GNOF on strongly correlated model systems, including comparisons with highly accurate Full Configuration Interaction calculations for hydrogen atom clusters in one, two, and three dimensions. Additionally, the investigation extends to a BeH2 reaction, involving the insertion of a beryllium atom into a hydrogen molecule along a C2v pathway. According to the results obtained using GNOF, consistent behavior is observed across various correlation regions, encompassing a range of occupations and orbital schemes. Furthermore, distinctive features are identified when varying the dimensionality of the system.
Numerical study on transverse wave structure and blast dynamics of spinning detonation in a square tube
Authors: Zhang Daoping , Dong Gang , Chen Yaohui , Gui Mingyue , Wu Yuxin
Published: May 2024

Three-dimensional numerical simulation of spinning detonation in a square tube is carried out using the time-dependent, reactive Euler equations with detailed H2/air chemistry. A two-dimensional simulation of single-head detonation is also performed at similar conditions for the purpose of comparison with three-dimensional simulation. The pseudo-detonation phenomenon that appears in the flow field of spinning detonation at low resolution is revealed by a resolution study, indicating that a suitable grid resolution is necessary for reproducing the real spinning detonation under present conditions. Subsequently, a representative pattern of helical strips left by the spinning detonation on the wall of square tube is carefully analyzed under limiting propagation conditions. Our results show that the transverse wave structure behind the detonation front for both two- and three-dimensional cases can be featured by a second kind of strong transverse wave structure defined in this paper, and such structure lead to the generation of a number of unreacted pockets downstream the front. Furthermore, the results demonstrate that the blast dynamics instead of the transverse detonation wave dominates the propagation of spinning detonation in present study. The blast kernels, including line blast kernels and point blast kernels, promote the heat release and subsequently support the spinning detonation in the square tube. Finally, the results indicate that the out-of-phase collisions between the triple lines on the leading shock front lead to the resonant coupling between the reaction surface and the shock front, permitting the detonation to propagate self-sustainingly in the lowest mode within a square tube.
Determination of Lennard-Jones potential parameters for interfacial interaction in elemental layered crystals
Authors: Pan Douxing , Li Jinghan , Voon Lok C. Lew Yan , Wei Peijun
Published: May 2024

Lennard-Jones potential parameters have been determined for the interlayered interaction in 12 elemental layered crystals. The layered crystals include corrugated borophene, buckled honeycomb structures with elements from the group IV (Si, Ge, and Sn) and group V (P, As, Sb, and Bi), as well as four puckered structures in the aw-phase (Sb and Bi) and sw-phase (P and As). We first calculated the minimal interfacial energy and the interlayer equilibrium distance for two typical shifted stackings, AA and AB, for every bilayer crystal using the density functional theory with a long-range dispersion correction. Then, we use the Lennard-Jones potential and the corresponding derivative to graphically match the calculated adhesion energy and the zero resultant force along the out-of-plane direction, determining the energy parameter and the size parameter for both stackings. The Lennard-Jones model with the obtained parameters can be in good agreement with the first-principles calculations for the AA and AB stackings in describing the relationship between the interfacial energy and the interlayer distance, and the Lennard-Jones parameters for the other stackings are directly determined according to Lorentz–Berthelot combining rules. The parameters can be applied in molecular dynamics simulations for the interfacial effect of elemental layered materials such as mechanical peeling and interlayer friction, as well as stacking formation, and the analytical method can be extended to determine the parameters of the Lennard-Jones potential for the compound layered crystals and the interlayer heterojunction structures.
Tweaking the NRF2 signaling cascade in human myelogenous leukemia cells by artificial nano-organelles
Authors: Wolf Konstantin M. P. , Maffeis Viviana , Schoenenberger Cora-Ann , Zünd Tamara , Bar-Peled Liron , Palivan Cornelia G. , Vogel Viola
Published: May 2024

NRF2 (nuclear factor erythroid-2-related factor 2) is a key regulator of genes involved in the cell’s protective response to oxidative stress. Upon activation by disturbed redox homeostasis, NRF2 promotes the expression of metabolic enzymes to eliminate reactive oxygen species (ROS). Cell internalization of peroxisome-like artificial organelles that harbor redox-regulating enzymes was previously shown to reduce ROS-induced stress and thus cell death. However, if and to which extent ROS degradation by such nanocompartments interferes with redox signaling pathways is largely unknown. Here, we advance the design of H
2
O
2
-degrading artificial nano-organelles (AnOs) that exposed surface-attached cell penetrating peptides (CPP) for enhanced uptake and were equipped with a fluorescent moiety for rapid visualization within cells. To investigate how such AnOs integrate in cellular redox signaling, we engineered leukemic K562 cells that report on NRF2 activation by increased mCherry expression. Once internalized, ROS-metabolizing AnOs dampen intracellular NRF2 signaling upon oxidative injury by degrading H
2
O
2
. Moreover, intracellular AnOs conferred protection against ROSinduced cell death in conditions when endogenous ROS-protection mechanisms have been compromised by depletion of glutathione or knockdown of NRF2. We demonstrate CPP-facilitated AnO uptake and AnO-mediated protection against ROS insults also in the T lymphocyte population of primary peripheral blood mononuclear cells from healthy donors. Overall, our data suggest that intracellular AnOs alleviated cellular stress by the on-site reduction of ROS.
A systematic study of solvation structure of asymmetric lithium salts in water
Authors: Fang Lingzhe , Nguyen Huong , Gonzalez Rena , Li Tao
Published: May 2024

Aqueous electrolytes are promising in large-scale energy storage applications due to intrinsic low toxicity, non-flammability, high ion conductivity, and low cost. However, pure water’s narrow electrochemical stability window (ESW) limits the energy density of aqueous rechargeable batteries. Water-in-salt electrolytes (WiSE) proposal has expanded the ESW to over 3 V by changing electrolyte solvation structure. The limited solubility and WIS electrolyte crystallization have been persistent concerns for imide-based lithium salts. Asymmetric lithium salts compensate for the above flaws. However, studying the solvation structure of asymmetric salt aqueous electrolytes is rare. Here, we applied small-angle x-ray scattering (SAXS) and Raman spectroscope to reveal the solvation structure of imide-based asymmetric lithium salts. The SAXS spectra show the blue shifts of the lower q peak with decreased intensity as the increasing of concentration, indicating a decrease in the average distance between solvated anions. Significantly, an exponential decrease in the d-spacing as a function of concentration was observed. In addition, we also applied the Raman spectroscopy technique to study the evolutions of solvent-separated ion pairs (SSIPs), contacted ion pairs (CIPs), and aggregate ions (AGGs) in the solvation structure of asymmetric salt solutions.
Hydrostatic approximation and optimal convergence rate for the Second-Grade fluid system
Authors: Paicu Marius , Yu Tianyuan , Zhu Ning
Published: May 2024

This paper is devoted to the study of the Second-Grade fluid system from three aspects. Firstly, we establish the well-posedness of the scaled anisotropic Second-Grade fluid system and the hydrostatic Second-Grade fluid system in a thin strip

R

×

T

with convex Gevrey-2 initial data. Secondly, we justify the limit from the anisotropic Second-Grade fluid system to the hydrostatic Second-Grade fluid system. Finally, we prove that the hydrostatic Second-Grade fluid system will converge to the hydrostatic Navier–Stokes system as material parameter goes to zero.