bluuebunny/crossref_metadata_2025_split huggingface dataset:
Kadukkai- Terminalia chebula Retz. (Elixir of Rejuvenation) – A Gift of Siddha Medicine
Authors: Aishwarya A. , Priya B. K. , Elakkiyaa V. , Monika T. , Kumar P. N. Sushil , Mirunaleni P. , Chaithanya K. P. , Kiruthiga G. , Akila B. 
Published: September 2022

Aim: Natural products which are gradually gaining importance because of its medicinal value in clinical research due to their well-known property of fewer or no side effects as compared to synthetic drugs. World Health Organization also advised the general public to focus on enhancing their immune system to prevent from getting affected by pandemic diseases.
Methodology: In the traditional Siddha system of Medicine, there is a concept known as, ‘Yegha Mooligai Prayogam’ (Yega – single, Mooligai – herb, and Prayogam – application) which deals with single herb and their clinical application. Polyherbal formulation were consisting of herbs, metals, and minerals but, single herb therapy is safe, convenient and economical. The concept of Single herb as a therapeutic agent is widely recognized nowadays. Kadukkai (Terminalia chebula Retz., Family: Combretaceae) possesses a great therapeutic value and it is widely distributed in all over the India. Siddha Kayakarpam (rejuvenation) therapy has been traditionally used in India for its immunomodulatory and adaptogenic effects and more recently has been included as a therapeutic adjuvant for several maladies. Amongst several other herbs, Kadukkai plays an important role in Kayakarpam therapy which balances the three bodily humors (Vatham, Pitham, and Kabam) or doshas that are the main reasons for illness. Kadukkai properties are known to support healthy bowel movements and gut health. Nowadays modern science also recognizes the gut as “the second brain” -perhaps the ancients recognized the relationship between a healthy gastrointestinal (GI) tract and clarity of mind.
Conclusion: Thereby, the single herb Kadukkai finds a special place, which has been compared as superior to the nursing mother. This study concluded that the consumption of Kadukkai in a certain way with various adjuvant in respective seasons will boost our immunity and helps to prevent diseases.
Co‐Polarized Second Harmonic Generation Induced by Ferroelectric Domains and Domain Wall Arrays
Authors: Gao Han , Chen Chao , You Lu , Sun Fei , Lu Chengliang , Yang Sijie , Zhou Guofu , Chen Deyang , Han Yibo , Liu Jun‐Ming 
Published: September 2022

AbstractOptical second harmonic generation (SHG) is a sensitive and powerful technique to probe various symmetry breaking, especially ferroelectric/magnetic domains, in artificial thin films or heterostructures. In a wide range of ferroelectric crystals, a non‐trivial broken symmetry will emerge at domain boundaries, however, the contribution of such symmetry breaking to SHG is often neglected due to its random orientation. Here, a co‐polarized SHG effect from the well‐aligned domain wall arrays is observed in BiFeO3 thin films. This SHG component is highly dependent on the local orientation of the wall arrays, and its polarization feature reveals the Néel‐like evolution of electric polar vectors in the wall region. Based on this intriguing effect, mixed‐phase patches with four possible orientations in the quasi‐tetragonal stripes are identified by polarization‐sensitive SHG mapping. These findings not only clarify a critical SHG contribution in this multiferroic material, but also demonstrate an optical approach for exploring phase‐determined function unit.
Electromechanical Modeling of Rolling Spherical Triboelectric Nanogenerators Considering Nonlinear Effects
Authors: Han Qinkai , Jiang Ziyuan , Shao Qingyang , Gao Shuai , Chu Fulei 
Published: September 2022

AbstractIn this study, electromechanical coupling modeling and analysis of the rolling spherical triboelectric nanogenerators (RS‐TENG) considering nonlinear effects are conducted. After a brief review of the power generation mechanism, a capacitance‐fitting model of the RS‐TENG spherical electrode is proposed. By using the energy principle and differential equations of equivalent circuits, an electromechanical coupling model is established by considering the nonlinear variation in the dielectric sphere rolling angle. Using the harmonic balance method (HBM), the dynamic output characteristics of the RS‐TENG are analytically solved. Numerical integration and dynamic tests are used to verify the accuracy of HBM results. By comparing the changes in the RS‐TENG output performance with and without the nonlinear effect, it is shown that the model proposed in this study can effectively avoid the underestimation of the operation bandwidth (a relative increment of 43%) and overestimation of the maximum power density (a relative decrement of 32%), and significantly improve the accuracy of the RS‐TENG performance estimation. The influence of design parameters on the dynamic output characteristics of the system is discussed. The fitting coefficients obtained from the parameter influence discussion can be used as the basis for the RS‐TENG output performance design.
On farm evaluation of preplant soil test P and K in double‐crop soybeans
Authors: Reed Vaughn , Souza Joao Luis Bigatão , Lofton Josh , Arnall Brian 
Published: September 2022

AbstractMany producers in the southern Great Plains choose to plant summer crops immediately following the harvest of winter crops to increase farm revenue. The practice, referred to as double cropping, is often done with limited inputs to reduce economic risk. The study aims to evaluate soil testing as an indicator of a nutrient response in double‐crop (DC) soybean [Glycine max (L.) Merr.] across Oklahoma. Nutrient‐rich strips of phosphorus (P) and potassium (K) were applied at 49 sites across Oklahoma in 2016 and 2017. Soil test values across all sites of extractable P and K ranged from 3 to 96 and 56 to 374 mg kg–1, respectively. At crop maturity, subplots were hand harvested from each strip as well as from the farmer practice strip (FPS) collected outside of the plot area. Over half (58%) of the total comparisons throughout this study were noted as those that could have positive yield response: 44 locations for P and 13 for K. Soil test results and critical values were most accurately able to correctly identify the locations that would not respond to the additional nutrient inputs, as out of 98 total comparisons, only seven unexpectedly yielded a significant response. Predicting response was found to be especially difficult, as only six of the 57 comparisons expected to be responsive yielded a response. Unpredictability of responses could be attributed to low‐yielding environments as well as the complexity of soil nutrient pool and plant availability relationship. This work highlights the challenges in predicting the response to nutrients in a DC system based upon soil test analysis.
Distributionally robust optimization for the closed‐loop supply chain design under uncertainty
Authors: Ge Congqin , Zhang Lifeng , Yuan Zhihong 
Published: September 2022

AbstractThe closed‐loop supply chain network (CLSCN) contains reverse flows that collect products from customers and recycle or remanufacture usable parts. The CLSCN design problem is becoming more and more prominent under the context of Sustainable Development and Circular Economy. Parameters associated with a CLSCN including customer demands, transportation costs, or disposal rates are usually subject to uncertainty. Furthermore, natural or man‐made disruptions may cause part of the CLSCN to malfunction. We herein propose a hybrid stochastic and distributionally robust optimization (DRO) approach to hedge against discrete disruption scenarios and uncertain customer demands. We also tailor a Benders decomposition‐based algorithm to efficiently solve the resulting large‐scale mixed integer linear programming reformulations. Computational experiments demonstrate that the proposed algorithm can outperform commercial solvers such as CPLEX, and the DRO approach can produce solutions with low average costs and low variance in out‐of‐sample tests.
Wasserstoffbrücken‐modulierte Nukleofugalität von SeIII‐Spezies ermöglicht photoredox‐katalytische Semipinakol‐Prozesse
Authors: Park Sooyoung , Dutta Amit K. , Allacher Carina , Abramov Anton , Dullinger Philipp , Kuzmanoska Katerina , Fritsch Daniela , Hitzfeld Patrick , Horinek Dominik , Rehbein Julia , Nuernberger Patrick , Gschwind Ruth M. , Breder Alexander 
Published: September 2022

AbstractDie Aktivierung chemischer Bindungen mittels H‐Brücken‐Wechselwirkungen zwischen elektronegativen Elementen wie z. B. Stickstoff und Sauerstoff stellt eine hoch wirkungsvolle Taktik in der modernen Katalyseforschung dar. Dem gegenüber sind artverwandte Katalyseverfahren, in denen schwerere, weniger elektronegative Elemente wie Selen an der Ausbildung von H‐Brücken beteiligt sind, beispielsweise zur oxidativen Aktivierung angrenzender C‐Se
‐Bindung, praktisch unerforscht. Klassische Strategien zur Erhöhung der Nukleofugalität von Selanylgruppen beruhen auf der oxidativen Addition von Elektrophilen an SeII‐Zentren, was in der Regel die Eliminierung der resultierenden SeIV‐Spezies zur Folge hat. Katalytische Verfahren, in denen diese SeIV‐Nukleofuge substituiert anstatt eliminiert werden, sind sehr selten und waren bislang nicht auf die Knüpfung von C‐C‐Bindungen anwendbar. Wie in der vorliegenden Arbeit erstmals gezeigt wird, können durch die Kombination von O−H⋅⋅⋅Se H‐Brücken‐Wechselwirkungen und katalytischer Einelektronenoxidation stabilisierte SeIII‐Nukleofuge erzeugt werden, die die Bildung neuer C‐C‐
‐Bindungen mittels einer Typ I Semipinakol‐Umlagerung in hoher Ausbeute und ausgezeichneter Selektivität ermöglichen.
Photoredox‐Catalyzed Deoxygenation of Hexafluoroacetone Hydrate Enables Hydroxypolyfluoroalkylation of Alkenes
Authors: Xie Zhen‐Zhen , Zheng Yu , Yuan Chu‐Ping , Guan Jian‐Ping , Ye Zhi‐Peng , Xiao Jun‐An , Xiang Hao‐Yue , Chen Kai , Chen Xiao‐Qing , Yang Hua 
Published: September 2022

AbstractAn unprecedented photoredox‐catalyzed phosphine‐mediated deoxygenation of hexafluoroacetone hydrate was established to accomplish the hydroxylpolyfluoroalkylation of electron‐deficient alkenes. A range of bis(trifluoromethyl)carbinols were facilely accessed by using readily available hexafluoroacetone hydrate, instead of toxic gaseous hexafluoroacetone. A range of electron‐deficient alkenes are tolerated, giving the corresponding hydro‐hydroxylpolyfluoroalkylated products in moderate to high yields. Remarkable features of this synthetic strategy include operational simplicity, mild reaction conditions, excellent regioselectivity, and broad functional group tolerance. The success of this strategy relies on the delicate utilization of aldehyde/ketone‐gem‐diol intrinsic equilibrium, which offers an innovated open‐shell pathway for the assembly of synthetically challenging polyfluoroalkylated scaffolds.
Asymmetric Construction of an Aryl‐Alkene Axis by Palladium‐Catalyzed Suzuki–Miyaura Coupling Reaction
Authors: Qiu Sheng‐Qi , Chen Yu , Peng Xiang‐Jun , He Shi‐Jiang , Cheng Jun Kee , Wang Yong‐Bin , Xiang Shao‐Hua , Song Jun , Yu Peiyuan , Zhang Junmin , Tan Bin 
Published: September 2022

AbstractThe application of Suzuki–Miyaura coupling reaction to forge the atropisomeric biaryls has seen remarkable progress but exploration of this chemistry to directly forge chiral C(aryl)‐C(alkene) axis is underdeveloped. The replacement of arene substrates by alkenes intensifies the challenges in terms of reactivity, configurational atropostability of product and selectivity control. By meticulous ligand design and fine‐tuning of reaction parameters, we identified a highly active 3,3′‐triphenylsilyl‐substituted phosphite ligand to realize arene‐alkene Suzuki–Miyaura coupling of hindered aryl halides and vinyl boronates under very mild conditions. The axially chiral acyclic aryl‐alkenes were generated in commendable efficiency, enantioselectivity andE/Zselectivity.
Steuerung der ultraschnellen Öffnungs‐ und Schließungsdynamik eines photochromen Koordinationskäfigs durch Gastmoleküle
Authors: Artmann Kevin , Li Ru‐Jin , Juber Selina , Benchimol Elie , Schäfer Lars V. , Clever Guido H. , Nuernberger Patrick 
Published: September 2022

AbstractPhotochemische Studien über supramolekulare Wirte, die kleine Gastmoleküle einkapseln können, konzentrieren sich zumeist auf drei Aspekte: Die Photoschaltung des Käfigs, um den Gast freizusetzen oder einzufangen, die Wirkung der Käfigumgebung auf den Gast und die lichtinduzierte Exzitonen‐ oder Ladungsübertragung innerhalb der Käfigstruktur. Hier nutzen wir ultraschnelle Spektroskopie, um zu untersuchen, wie der Gast die Photoschaltcharakteristik des Käfigs verändert. Zu diesem Zweck werden die Auswirkungen von drei unterschiedlichen Gastmolekülen auf die Ringöffnung oder den Ringschluss eines Dithienylethen (DTE)‐Liganden in einem photoschaltbaren Koordinationskäfig auf DTE‐Basis einander gegenübergestellt. Der Gast moduliert sowohl das Ergebnis als auch die Zeitskala der Photodynamik des Käfigs durch ein Zusammenspiel von struktureller Wechselwirkung, dem Schweratomeffekt und einer Verstärkung von Ladungstransferprozessen, die der Gast auf den photoangeregten Käfig ausübt. Der Ansatz könnte sich als nützlich erweisen, um die Anwendbarkeit von photoschaltbaren Nanocontainern und gewünschten Gastverbindungen aufeinander abzustimmen.
Temperature‐ and pH‐Responsive Polymeric Photocatalysts for Enhanced Control and Recovery
Authors: Li Rong , Landfester Katharina , Ferguson Calum T. J. 
Published: September 2022

AbstractThe emergence of heterogeneous photocatalysis has facilitated redox reactions with high efficiency, without compromising the recyclability of the photocatalyst. Recently, stimuli‐responsive heterogeneous photocatalytic materials have emerged as a powerful synthetic tool, with simple and rapid recovery, as well as an enhanced dynamic control over reactions. Stimuli‐responsive polymers are often inexpensive and easy to produce. They can be switched from an active “on” state to an inert “off” state in response to external stimuli, allowing the production of photocatalyst with adaptability, recyclability, and orthogonal control on different chemical reactions. Despite this versatility, the application of artificial smart material in the field of heterogeneous photocatalysis has not yet been maximized. In this Minireview, we will examine the recent developments of this emerging class of stimuli‐responsive heterogeneous photocatalytic systems. We will discuss the synthesis route of appending photoactive components into different triggerable systems and, in particular, the controlled activation and recovery of the materials.
Co‐compartmentalization of Enzymes and Cofactors within Pickering Emulsion Droplets for Continuous‐Flow Catalysis
Authors: Wei Wei , Ettelaie Rammile , Zhang Xiaoming , Fan Min , Dong Yue , Li Zebiao , Yang Hengquan 
Published: September 2022

AbstractCo‐immobilization of enzymes and cofactors in a manner suitable for use in continuous flow catalysis remains a great challenge because of the difficulty in ensuring the free accessibility of immobilized enzymes and cofactors. Herein, we present a continuous flow catalysis system based on co‐compartmentalization of enzymes and cofactors within Pickering emulsion droplets, enabling regeneration of cofactors within the droplets. As exemplified by enzyme‐catalyzed ketone enantioselective reduction and enantioselective transamination, our systems exhibit long‐term stability (300–400 h), outstanding total turnover number (TTN, 59204 mol mol−1) and several‐fold enhancement in the enzyme catalytic efficiency (CEe) in comparison to conventional biphasic reactions. As well as giving insight into the co‐compartmentalization effects, our system will provide the opportunity to significantly advance continuous‐flow biocatalysis towards the level of practical applications.
Cu‐catalyzed Synthesis of Quinolines by Dehydrogenative Reaction of 2‐Aminobenzyl Alcohol and Ketones: A Combined Experimental and Computational Study
Authors: Tuan Ha Minh , Thi Nguyen Nina , Huyen Tran Ngoc , Viet Ho Quoc , Thi Son Nguyen , Nguyen Van Ha , Nguyen Hien , Van Do Dang , Quang Hung Tran , Khanh Mai Binh , Thanh Dang Tuan 
Published: September 2022

AbstractQuinoline derivatives are important moieties in bioactive molecules and advanced materials. However, an efficient strategy to synthesize quinoline derivatives remains challenging. Herein, we describe an efficient and practical method for the synthesis of quinolines by Cu‐catalyzed cyclization of 2‐amino benzyl alcohol with ketones (or secondary alcohols) via an acceptorless dehydrogenation pathway. Interestingly, a range of highly functionalized quinolines is prepared in good yields using low catalyst loading under relatively mild conditions. Furthermore, density functional theory (DFT) calculations are carried out to investigate mechanistic insights for the acceptorless dehydrogenation pathway.
The impact of transformational leadership on supplier relational stability: The moderating role of automation and globalization
Authors: Hiebl Martin R. W. , Pielsticker David I. 
Published: September 2022

AbstractStable relationships with suppliers have been portrayed in the literature as having several economic and sustainability benefits. However, while a buyer firm's transformational leadership can be theorized to improve stable supplier relations, recent global business trends such as automation and globalization may endanger this stability. In this study, we therefore analyze the relationship between a buyer firm's transformational leadership and supplier relational stability and examine whether it is moderated by the buyer firm being affected by automation and globalization. We test our assumptions using data from a survey of German Mittelstand firms and confirm the moderating roles of automation and globalization. Our study therefore provides an updated and more nuanced understanding of how transformational leadership can affect supplier relational stability. Our findings also provide indications of how sustainable supplier relations can be achieved.
Computational Insights into the Catalytic Mechanism of Is‐PETase: An Enzyme Capable of Degrading Poly(ethylene) Terephthalate
Authors: Shrimpton‐Phoenix Eugene , Mitchell John B. O. , Bühl Michael 
Published: September 2022

AbstractIs‐PETase has become an enzyme of significant interest due to its ability to catalyse the degradation of polyethylene terephthalate (PET) at mesophilic temperatures. We performed hybrid quantum mechanics and molecular mechanics (QM/MM) at the DSD‐PBEP86‐D3/ma‐def2‐TZVP/CHARMM27//rev‐PBE‐D3/dev2‐SVP/CHARMM level to calculate the energy profile for the degradation of a suitable PET model by this enzyme. Very low overall barriers are computed for serine protease‐type hydrolysis steps (as low as 34.1 kJ mol−1). Spontaneous deprotonation of the final product, terephthalic acid, with a high computed driving force indicates that product release could be rate limiting.
Brønsted Acid versus Phase‐Transfer Catalysis in the Enantioselective Transannular Aminohalogenation of Enesultams
Authors: Luis‐Barrera Javier , Rodriguez Sandra , Uria Uxue , Reyes Efraim , Prieto Liher , Carrillo Luisa , Pedrón Manuel , Tejero Tomás , Merino Pedro , Vicario Jose L. 
Published: September 2022

AbstractWe have studied the enantioselective transannular aminohalogenation reaction of unsaturated medium‐sized cyclic benzosulfonamides by using both chiral Brønsted acid and phase‐transfer catalysis. Under optimized conditions, a variety of bicyclic adducts can be obtained with good yields and high enantioselectivities. The mechanism of the reaction was also studied by using computational tools; we observed that the reaction involves the participation of a conformer of the nine‐membered cyclic substrate with planar chirality in which the stereochemical outcome is controlled by the relative reactivity of the two pseudorotational enantiomers when interacting with the chiral catalyst.
Solid‐State Emission and Aggregate Emission of Aroyl‐ S,N‐Ketene Acetals Are Controlled and Tuned by Their Substitution Pattern
Authors: Biesen Lukas , Woschko Dennis , Janiak Christoph , Müller Thomas J. J. 
Published: September 2022

AbstractAroyl‐S,N‐ketene acetals are a novel highly diverse class of aggregation‐induced emission fluorogens (AIEgens) with a plethora of interesting properties. An expanded compound library of more than 110 dyes set the stage for the first qualitative control and tuneability of all aspects of their photophysical properties. The interplay of substituents not only allows tuning and prediction of the emission color, but also of the intensity, and quantum yields both in solids and in the aggregated state; these can be rationalized by scrutinizing intermolecular interactions in the crystalline solid state.
Synthesis and dissolution behaviour of nateglinide‐nicotinamide cocrystals by simple slurry crystallization
Authors: Yu Guojia , Yu Hui , Li Xiangrong , Qu Yixin , Ren Zhongqi , Zhou Zhiyong 
Published: September 2022

AbstractPharmaceutical cocrystals have received increasing attention in improving drug physicochemical properties. Here, we successfully synthesized a cocrystal of nateglinide (a non‐sulphonylurea hypoglycemic agent) and nicotinamide by slurry crystallization. The cocrystal formation was confirmed by powder X‐ray diffraction, differential scanning calorimetry, and Fourier‐transform infrared spectroscopy. The density functional theory calculation at the theoretical level of B3LYP/6–31 + G (d, p) revealed that the hydrogen bonding site of the cocrystal was formed between the carboxyl group of nateglinide and the amide bond of nicotinamide. Moreover, the cocrystal showed improved dissolution capacity in 3 pH buffers, which provides an opportunity for rapid absorption of the active ingredient.
HLA‐A*24:02 increase the risk of allopurinol‐induced drug reaction with eosinophilia and systemic symptoms in HLA‐B*58:01 carriers in a Korean population; a multicenter cross‐sectional case‐control study
Authors: Kim Mi‐Yeong , Yun James , Kang Dong‐Yoon , Kim Tae Hee , Oh Min‐Kyung , Lee Sunggun , Kang Min‐Gyu , Nam Young‐Hee , Choi Jeong‐Hee , Yang Min‐Suk , Han Seung Seok , Lee Hajeong , Cho Hyun‐Jai , Yang Jaeseok , Oh Kook‐Hwan , Kim Yon Su , Jung Jae Woo , Lee Kye Hwa , Kang Hye‐Ryun 
Published: September 2022

AbstractBackgroundHLA‐B*58:01 is a well‐known risk factor for allopurinol‐induced severe cutaneous adverse reactions (SCARs). However, only a minority of HLA‐B*58:01 carriers suffer SCARs after taking allopurinol. The aim of this study was to investigate subsidiary genetic markers that could identify those at further increased risk of developing allopurinol‐induced drug reaction with eosinophilia and systemic symptoms (DRESS) in subjects with HLA‐B*58:01.MethodsSubjects with B*58:01 were enrolled (21 allopurinol‐induced DRESS and 52 allopurinol‐tolerant control). HLA‐A, ‐B, ‐C and ‐DRB1 alleles were compared. Comparison of risk between HLAs and allopurinol‐induced SCAR in separate populations was performed to support the results. Kruskal‐Wallis test, Pearson's chi‐square test, Fisher's exact test and binary logistic regression were used to analyze the risk of SCAR development.ResultsFrequencies of A*24:02 (71.4 vs. 17.3%, p < 0.001, odds ratio [OR] = 12.0; 95% confidence interval [CI], 3.6–39.2) were significantly higher in B*58:01 (+) DRESS than B*58:01 (+) tolerant controls. In addition, DRB1*13:02 further increased the risk of DRESS. The phenotype frequency of A*24:02/DRB1*13:02 was significantly higher in the B*58:01 (+) DRESS group than in the B*58:01 (+) tolerant controls (52.4% vs. 5.8%, p < 0.001, OR, 66.0; 95% CI, 6.1–716.2). In 2782 allopurinol user cohort, the overall prevalence of DRESS was 0.22%, which increased to 1.62% and 2.86% in the presence of B*58:01 and B*58:01/A*24:02, respectively.ConclusionThe additional secondary screening with A*24:02 and DRB1*13:02 alleles may identify those at further increased risk of allopurinol‐induced DRESS in B*58:01 carriers.