bluuebunny/crossref_metadata_2025_split huggingface dataset:
Understanding Alkaline Hydrogen Oxidation Reaction on PdNiRuIrRh High‐Entropy‐Alloy by Machine Learning Potential
Authors: Men Yana , Wu Dean , Hu Youcheng , Li Lei , Li Peng , Jia Shuangfeng , Wang Jianbo , Cheng Gongzhen , Chen Shengli , Luo Wei 
Published: May 2023

AbstractHigh‐entropy alloy (HEA) catalysts have been widely studied in electrocatalysis. However, identifying atomic structure of HEA with complex atomic arrangement is challenging, which seriously hinders the fundamental understanding of catalytic mechanism. Here, we report a HEA‐PdNiRuIrRh catalyst with remarkable mass activity of 3.25 mA μg−1 for alkaline hydrogen oxidation reaction (HOR), which is 8‐fold enhancement compared to that of commercial Pt/C. Through machine learning potential‐based Monte Carlo simulation, we reveal that the dominant Pd−Pd−Ni/Pd−Pd−Pd bonding environments and Ni/Ru oxophilic sites on HEA surface are beneficial to the optimized adsorption/desorption of *H and enhanced *OH adsorption, contributing to the excellent HOR activity and stability. This work provides significant insights into atomic structure and catalytic mechanism for HEA and offers novel prospects for developing advanced HOR electrocatalysts.
Atropselektive Silylierung von 1,1′‐Biaryl‐2,6‐diolen mittels chiraler gegenaniondirigierter Desymmetrisierung und anschließender Verbesserung durch kinetische Racematspaltung
Authors: Zhu Min , Jiang Hua‐Jie , Sharanov Illia , Irran Elisabeth , Oestreich Martin 
Published: May 2023

AbstractEs wird über eine desymmetrisierende Silylierung von aromatischen Diolen berichtet. Die zuvor unbekannte asymmetrische Silyletherbildung von Phenolderivaten wird mit der List'schen gegenaniondirigierten Silylierungsmethode erreicht. Ein silyliumionartiges Siliciumelektrophil, welches aus der Paarung eines Allylsilans und eines Imidodiphosphorimidats (IDPi) hervorgeht, erlaubt eine enantioselektive Unterscheidung von achiralen 1,1′‐Biaryl‐2,6‐diolen. Die Enantioselektivität dieser Desymmetrisierung wird zusätzlich durch eine nachgeschaltete kinetische Racematspaltung verbessert, indem das monosilylierte Mindermengenenantiomer in das entsprechende, abermals achirale bissilylierte Diol überführt wird.
In‐Situ Integration of a Hydrophobic and Fast‐Zn2+‐Conductive Inorganic Interphase to Stabilize Zn Metal Anodes
Authors: Liu Mengyu , Yuan Wentao , Ma Guoqiang , Qiu Kaiyue , Nie Xueyu , Liu Yongchang , Shen Shigang , Zhang Ning 
Published: May 2023

AbstractThe irreversible issues of Zn anode stemming from dendrite growth and water‐induced erosion have severely hindered the commercialization of rechargeable aqueous Zn batteries. Herein, a hydrophobic and fast‐Zn2+‐conductive zinc hexacyanoferrate (HB‐ZnHCF) interphase layer is in situ integrated on Zn by a rapid room‐temperature wet‐chemistry method to address these dilemmas. Different from currently proposed hydrophilic inorganic cases, the hydrophobic and compact HB‐ZnHCF interphase effectively prevents the access of water molecules to Zn surface, thus avoiding H2 evolution and Zn corrosion. Moreover, the HB‐ZnHCF with large internal ion channels, strong zincophilicity, and high Zn2+ transference number (0.86) permits fast Zn2+ transport and enables smooth Zn deposition. Remarkably, the resultant HB‐ZnHCF@Zn electrode delivers unprecedented reversibility with 99.88 % Coulombic efficiency over 3000 cycles, realizes long‐term cycling over 5800 h (>8 months, 1 mA cm−2) and 1000 h (10 mA cm−2), and assures the stable operation of full Zn battery with both coin‐ and pouch‐type configurations.
Linear Adsorption Enables NO Selective Electroreduction to Hydroxylamine on Single Co Sites
Authors: Zhou Jin , Han Shuhe , Yang Rong , Li Tieliang , Li Wenbin , Wang Yuting , Yu Yifu , Zhang Bin 
Published: May 2023

AbstractHydroxylamine (NH2OH), a vital industrial feedstock, is presently synthesized under harsh conditions with serious environmental and energy concerns. Electrocatalytic nitric oxide (NO) reduction is attractive for the production of hydroxylamine under ambient conditions. However, hydroxylamine selectivity is limited by the competitive reaction of ammonia production. Herein, we regulate the adsorption configuration of NO by adjusting the atomic structure of catalysts to control the product selectivity. Co single‐atom catalysts show state‐of‐the‐art NH2OH selectivity from NO electroreduction under neutral conditions (FE
: 81.3 %), while Co nanoparticles are inclined to generate ammonia (FE
: 92.3 %). A series of in situ characterizations and theoretical simulations unveil that linear adsorption of NO on isolated Co sites enables hydroxylamine formation and bridge adsorption of NO on adjacent Co sites induces the production of ammonia.
Characterizing the temperature and strain rate dependent tensile strength of amorphous polymer by a theoretical model
Authors: Li Ying , Lu Yanchen , Li Weiguo 
Published: May 2023

AbstractThe temperature and strain rate dependent (TSRD) tensile strength of polymer closely concerns the service safety in wide temperature range and dynamic load. In this study, based on the decoupled modeling method, a theoretical model of TSRD tensile strength of amorphous polymer was established. The model quantifies the relationship between the TSRD tensile strength, Young's modulus, heat capacity, glass transition temperature and melting temperature of amorphous polymer. The model predictions demonstrated an excellent consistency with the experimental data. Furthermore, the influencing factors analysis regarding the TSRD tensile strength were conducted. This study contributes a theoretical method to conveniently predict the TSRD tensile strength of amorphous polymer, and would be helpful to the evaluation and application of polymer in extreme conditions.
The Interplay of Magnetism and Thermoelectricity: A Review
Authors: Liu Shuo , Chen Mengzhao , Fu Chenguang , Zhu Tiejun 
Published: May 2023

AbstractThe introduction of magnetism into a solid material might significantly modulate its electronic transport behavior, thereby serving as a means to tune the thermoelectric properties that have attracted considerable research attention in recent years. In this review, an introduction to recent studies on the interplay of magnetism and the thermoelectric Seebeck and Nernst effects is given. Concerning the Seebeck effect, the influence of superparamagnetic nanoparticles on the electronic and phonon transport of conventional nonmagnetic thermoelectric materials, as well as the spin‐related thermoelectric transport phenomenon in magnetic materials, are discussed. Then, the Nernst effect‐related transverse thermoelectric transport properties in nonmagnetic and magnetic topological materials are summarized, followed by a short introduction to the Nernst devices. Last, a further outlook on this new research direction is offered.
Quantification and attribution of ocean cooling induced by the passages of typhoons Faxai (2019) and Hagibis (2019) over the same region using a high‐resolution ocean model and cooling parameters
Authors: Iida Koki , Fudeyasu Hironori , Tanaka Yuusuke , Iizuka Satoshi , Miyamoto Yoshiaki 
Published: May 2023

AbstractThis study quantitatively evaluated the typhoon‐induced sea surface temperature (SST) cooling caused by typhoons Faxai (2019) and Hagibis (2019) using a high‐resolution ocean model and the cooling parameter (Co). Faxai and Hagibis both passed over the ocean south of the eastern part of the Japanese main island, but the associated average SST decreases differed. Faxai produced a decrease of less than 2°C, whereas Hagibis produced a decrease of more than 2°C. The average Co value was 1.6 for Faxai and 3.6 for Hagibis, indicating that SST was more easily cooled by Hagibis than by Faxai, consistent with the observations. The impact of ocean conditions on the typhoon‐induced SST cooling by Hagibis was 2.6 times larger than the impact by Faxai, indicating that the ocean before Hagibis passes is less hard to cool ocean than Faxai. In short, it is important for ocean cooling not only ocean conditions but also typhoon characteristics because in fact, Hagibis cooled the ocean more than Faxai. In addition, the impact of Hagibis's characteristics on the typhoon‐induced SST cooling was 4.8 times larger than the impact of Faxai's characteristics. Thus, SST was more likely to cool by typhoon characteristics in the case of Hagibis. In particular, among Hagibis's characteristics, typhoon size in the horizontal direction had the most efficient effect on SST cooling. Although Co does not consider the effects of the advection of ocean water, we suggest that Co is a practical indicator for estimating SST cooling caused by a typhoon and comparing factors of typhoon‐induced SST cooling in multiple cases.
An adjusted coefficient of determination (R2) for generalized linear mixed models in one go
Authors: Piepho Hans‐Peter 
Published: May 2023

AbstractThe coefficient of determination (R2) is a common measure of goodness of fit for linear models. Various proposals have been made for extension of this measure to generalized linear and mixed models. When the model has random effects or correlated residual effects, the observed responses are correlated. This paper proposes a new coefficient of determination for this setting that accounts for any such correlation. A key advantage of the proposed method is that it only requires the fit of the model under consideration, with no need to also fit a null model. Also, the approach entails a bias correction in the estimator assessing the variance explained by fixed effects. Three examples are used to illustrate new measure. A simulation shows that the proposed estimator of the new coefficient of determination has only minimal bias.
A 2‐Anilidomethylpyridine Ligand Framework Showcasing Hydride Storage and Transfer Abilities in Its Aluminum Chemistry
Authors: Mandal Chhotan , Kundu Abhishek , Das Sanjay , Adhikari Debashis , Mukherjee Debabrata 
Published: May 2023

AbstractDearomatized 1,4‐dihydropyridyl motifs are significant in both chemistry and biology for their potential abilities to deliver the stored hydride, driven by rearomatization. Biological cofactors like nicotinamide adenine dinucleotide (NADH) and organic ‘hydride sources’ like Hantzsch esters are prime examples. An organoaluminum chemistry on a 2‐anilidomethylpyridine framework is reported, where such hydride storage and transfer abilities are displayed by the ligand's pyridyl unit. The pyridylmethylaniline proligand (NNLH) is simultaneously deprotonated and 1,4‐hydroaluminated by AlH3(NMe2Et) to [(NNLde)AlH(NMe2Et)] (1; NNLde=hydride‐inserted dearomatized version of NNL). A hydride abstraction by B(C6F5)3 rearomatizes the pyridyl moiety to give the cationic aluminum hydride [(NNL)AlH(NMe2Et)][HB(C6F5)3] (6). Notably, such chemical non‐innocence is priorly unseen in this established ligand class. The hydroalumination mechanism is investigated by isolating the intermediate [(NNL)AlH2] (2) and by control experiments, and is also analyzed by DFT calculation. The results advocate an intriguing ‘self‐promoting’ pathway, which underlines alane's Lewis acid/Brønsted base duality. NMe2Et carrying the alane also plays a crucial role. In contrast, the chemistry between NNLH and AlMe3 is much different, giving only [(NNL)AlMe2] (4) from the adduct [(NNLH)AlMe3] (3) by deprotonation but not a subsequent pyridyl dearomatization in the presence or absence of NMe2Et. This divergence is also justified by DFT analyses.
Hyper‐heuristic method for processor allocation in parallel tasks scheduling
Authors: Yıldız Gülçin , Sevilgen Fatih Erdoğan 
Published: May 2023

SummaryScheduling the tasks of parallel scientific applications is very important for efficient utilization of resources and reducing the overall execution time (makespan). Parallel applications typically include both data parallelism and task parallelism. It is known that the scheduling problem on multiprocessor systems problem is NP‐Hard even for applications involving pure task parallelism. The problem becomes more difficult when data parallelism is also taken into consideration. These problems usually considered in two steps, processor allocation and task scheduling, and various algorithms have been proposed. In this study, we introduce a genetic algorithm based hyper‐heuristic approach for the processor allocation problem. Experimental results indicate that the algorithm provides better performance compared to various greedy algorithms.
Review on data replication strategies in single vs. interconnected cloud systems: Focus on data correlation‐aware strategies
Authors: Hamrouni Tarek , Mokadem Riad , Khelifa Amel 
Published: May 2023

SummaryData replication is a well‐known technique in cloud systems for enhancing availability and performance. Various strategies and surveys have been proposed in this respect. These surveys include comprehensive analysis and classifications. However, to the best of the authors' knowledge, there is no survey concentrating on strategies designed for interconnected cloud systems. In this article, we provide an in‐depth analysis of existing data replication strategies in cloud systems, covering single and interconnected clouds. We also highlight data correlation‐aware strategies as well as their key steps. Furthermore, we examine the major strategies' features such as: () addressed replication issues, () orientation towards the provider and the consumer, () consideration of the service level agreement, () consideration of cost and economic aspects, and () evaluation tools. Finally, we provide a performance analysis through extensive simulations of several replication strategies dedicated for single and interconnected clouds.
The association between adverse childhood events and cluster C personality disorders: A meta‐analysis
Authors: Crișan Ştefania , Stoia Maria , Predescu Elena , Miu Andrei C. , Szentágotai‐Tătar Aurora 
Published: May 2023

AbstractIntroductionStudies suggest that adverse childhood events (ACEs) may contribute to the onset and development of cluster C personality disorders. However, the association between ACEs and these disorders remains unclear in terms of consistency across studies and effect magnitude, as well as generalizability within cluster C. The current meta‐analysis aimed to examine the associations between ACEs and cluster C personality disorders based on the available literature.MethodsSystematic searches were conducted in PubMed, Scopus, Web of Science and PsychInfo. Forty‐eight eligible studies were included in the analyses, and pooled effect sizes were estimated both at the level of cluster C and at the level of each specific disorder. Moderation and meta‐regression analyses were also conducted.ResultsACEs were consistently associated with overall cluster C, as well as each of the specific disorders in this cluster. Sources of heterogeneity included type of instrument used to assess ACEs (questionnaires > interviews) and type of instrument used to assess the personality disorders (clinical interviews > questionnaires, as well as their combination with interview). The associations between ACEs and all cluster C personality disorders decreased with age.ConclusionsACEs are consistently associated with all cluster C personality disorders. Future work could approach the mechanisms underlying this association, preferably using longitudinal designs and considering the potential sources of effect variability identified in the present study.
ThemetaandparaOH Substitution Effect onC‐Phenyl‐Nitrilimine Bond‐Shift Isomers
Authors: Ferreira Gil A. , Nunes Cláudio M. , Lopes Jesus A. J. , Fausto Rui 
Published: May 2023

AbstractThe geometric and electronic structure of 1,3‐dipolar species, in particular of nitrile imines, can be surprisingly intricate. A particular example is theC‐phenyl‐nitrilimine, which exists as two energy minima that constitute bond‐shift isomers. To examine the effect of substituents in the phenyl ring, here we investigate themetaandparaOH substituted derivatives. These two nitrile imines were generated in an argon matrix by UV‐irradiation of 2H‐tetrazole precursors and found to photoisomerize to carbodiimidesvia1H‐diazirines. The different effects of the OH substitution inmetaandparapositions on the bond‐shift isomerism are rationalized with the support of Natural Resonance Theory and Hirshfeld atomic charges. The understanding of how substitution affects the structural characteristics ofC‐phenyl‐nitrilimines, opens a door to modulate the chemistry of those compounds (e. g. in cycloaddition reactions) by appropriate tuning of their substitution (substituent type and position).
Advances in extraction and purification of citrus flavonoids
Authors: Zhu Chang‐Qing , Chen Jie‐Biao , Zhao Chen‐Ning , Liu Xiao‐Juan , Chen Yun‐Yi , Liang Jiao‐Jiao , Cao Jin‐Ping , Wang Yue , Sun Chong‐De 
Published: May 2023

AbstractFlavonoids are the representative active substances of citrus with various biological activities and high nutritional value. In order to evaluate and utilize citrus flavonoids, isolation and purification are necessary steps. This manuscript reviewed the research advances in the extraction and purification of citrus flavonoids. The structure classification, the plant and nutritional functions, and the biosynthesis of citrus flavonoids were summarized. The characteristics of citrus flavonoids and the selection of separation strategies were explained. The technical system of extraction and purification of citrus flavonoids was systematically described. Finally, outlook and research directions were proposed.
The association of dietary phytochemical index and nonalcoholic fatty liver disease
Authors: Ahmadi Bijan , Ramezani Ahmadi Amirhossein , Jafari Mohamadreza , Morshedzadeh Nava 
Published: May 2023

AbstractConsumption of phytochemical‐rich foods relates to the prevention of chronic diseases. In this study we assessed the dietary phytochemical index (PI) in metabolic parameters, liver enzymes, and severity of fibrosis among nonalcoholic fatty liver disease patients. This cross‐sectional study was conducted on 210 patients with NAFLD. Fibrosis‐4 index (FLB4), nonalcoholic fatty liver disease fibrosis score (NFS), FBS, lipids profile, AST, ALT, ALP, and GGT were measured. PI was calculated through the information obtained from a validated semi‐quantitative food frequency. Multiple regression models were used to estimate mean difference changes in the evaluated variables associated with various dietary PI. Participants' mean ± SD of age and BMI were 39.23 ± 10.52 and 24.40 ± 2.64, respectively. We found that DPI is inversely associated with serum TG, TC, and LDL‐C and directly associated with serum HDL‐C and a higher score in DPI is associated with lower scores in NFS and FIB‐4. Multivariate linear regression showed that there is an inverse association between DPI and AST, ALT, ALP, GGT, NFS, and FIB‐4. Higher dietary PI could impact on reduction of NAFLD progression and improvement of metabolic parameters.
The Story Behind the Link between Molecular Chirality and Crystal Shape
Authors: Lahav Meir , Leiserowitz Leslie 
Published: May 2023

AbstractHere we describe the story behind the link between molecular chirality and macroscopic phenomena, the latter being a probe for the direct assignment of absolute configuration of chiral molecules. First, a brief tour of the history of molecular stereochemistry, starting with the classic experiment reported byPasteurin 1848 on the separation of enantiomorphous crystals of a salt of tartaric acid, and his conclusion that the molecules of life are chiral of single‐handedness. With time, this study raised, inter alia, two fundamental questions: the absolute configuration of chiral molecules and how a molecule of given configuration shapes the enantiomorphous morphology of its crystal. As for the first question, following the beginning of crystal structure determination by X‐ray diffraction in 1912, it took almost 40 years beforeBijvoetassigned molecular chirality through the esoteric method involving anomalous X‐ray scattering. We have been able to address and link both questions through ‘everyday concepts of left and right’ (in the words ofJack Dunitz) by the use of ‘tailor‐made’ auxiliaries. By such means, it proved possible to reveal, through morphology, etch patterns, epitaxy and symmetry reduction of both chiral and, paradoxically, centrosymmetric crystals, the basic chiral symmetry of the molecules of life, the α‐amino acids and sugars.
Evaluation of the Caval aortic index in fetal growth restriction: A case–control study in a tertiary center
Authors: Denizli Ramazan , Tanaçan Atakan , Sakcak Bedri , Farisoğulları Nihat , Ağaoğlu Zahid , Turgut Ezgi , Kara Özgür , Şahin Dilek 
Published: May 2023

AbstractObjectiveTo examine the inferior vena cava (IVC) diameter, aortic diameter, and caval aortic index in fetuses with growth restriction and to compare the findings with fetuses from uncomplicated pregnancies at similar gestational weeks.MethodsThis prospective study was conducted with a total of 176 pregnant women. According to the diagnostic criteria, 84 pregnancies diagnosed with fetal growth restriction (FGR) were compared with a control group of 92 uncomplicated pregnancies at similar gestational weeks.ResultsThe aortic and IVC diameter values were significantly lower in the FGR group (P < 0.001), whereas the caval aortic index was similar between the two groups. The examination of the ultrasound parameters of the cases with FGR according to the neonatal intensive care requirement revealed similar aortic diameter and caval aortic index values but a significantly smaller IVC diameter in the cases requiring neonatal intensive care (P = 0.022).ConclusionWe determined that the aortic and IVC diameter values were smaller in the fetuses with growth restriction, but the caval aortic index was similar in the two groups. The measurement of the IVC diameter in FGR may be useful in predicting the neonatal intensive care requirements of these fetuses.
Survival and growth of organic farms over the long‐run
Authors: Brady Michael P. , Granatstein David , Kirby Elizabeth 
Published: May 2023

AbstractWe analyze a detailed record of organic farm entry, exit, and growth for Washington State covering nearly all organic farms dating back to the beginning of the organic industry to better understand the relationship between farm characteristics, market conditions, and farm success. We find that organic farms are most likely to exit in the first 2 years after entering. Changes in industry scale and concentration are driven by exit and size adjustment decisions made by larger farms, whereas small farms are less sensitive to market conditions and have higher exit rates and lower growth rates.