bluuebunny/crossref_metadata_2025_split huggingface dataset:
Radicals in Annulation of Mixed Benzoyl Phosphonium‐Iodonium Ylide and Acetylenes Explored by EPR‐ST Spectroscopy
Authors: Potapov Ilia D. , Levina Irina I. , Motyakin Mikhail V. , Podrugina Tatyana A. , Nekipelova Tatiana D. 
Published: September 2024

AbstractAnnulation of mixed phosponium‐iodonium ylides and compounds with a triple bond is an interesting example of the synthesis of different types of heterocycles in one‐pot, metal‐free systems at ambient temperature to give substituted oxazoles in the reaction with nitriles and phosphorus‐containing λ5‐phosphinolines and substituted furans in the reaction with acetylenes. The iodonium group in the mixed ylides provides the possibility for the radical initiation of the reaction. Herein, we investigated the generation of primary radicals and the formation of phosphorus‐containing products in the photolysis of benzoyl phosphonium‐iodonium ylide alone and in its reaction with acetylenes in DCM by EPR and 31P NMR spectroscopies with the use of two most popular spin traps, PBN and DMPO. The results allowed us to account the crucial difference in the registered radicals in the two systems for the aggregation of the components, with ylide molecules forming a core and acetylene molecules being a shell of the aggregates in DCM, in which the annulation occurs. The peculiarities of the reactions of PBN and DMPO with generated radicals are discussed.
Electrochemical Halogenation of Naphthoquinones: A Modular and Sustainable Strategy Towards Trypanocidal Compounds
Authors: Guimarães Eduardo F. S. , Graça Gabriela A. P. , Diogo Emilay B. T. , Almeida Renata G. , Pereira Daiane B. , Araujo Maria H. , da Silva Caren D. G. , Gatto Claudia C. , Ramos Victor F. S. , Menna‐Barreto Rubem F. S. , Jardim Guilherme A. M. , da Silva Júnior Eufrânio N. 
Published: September 2024

AbstractAn eco‐friendly electrochemical halogenation of 2‐amino‐1,4‐naphthoquinones has been developed. The new mild and energy efficient methodology comprises sustainable features like oxidant free and double role of the halogen source as electrolyte, originating twenty‐six amino‐halogenated naphthoquinoidal derivatives in good yields under mild conditions. This novel methodology permitted access to new potent trypanocidal prototypes, where six compounds were more active than benznidazole, the current market drug used in the treatment of Chagas Disease.
Toward Molecular Textiles: Synthesis and Characterization of Molecular Patches
Authors: Kroonen Camiel C. E. , Hinaut Antoine , D'Addio Adriano , Prescimone Alessandro , Häussinger Daniel , Navarro‐Marín Gema , Fuhr Olaf , Fenske Dieter , Meyer Ernst , Mayor Marcel 
Published: September 2024

AbstractThis works describes a new step into the assembly of molecular textiles by the use of covalent templating. To establish a well‐founded base and to tackle pre‐mature obstacles, expected during the fabrication of the desired 2D‐material, we opted to investigate the in‐solution synthesis of molecular patches e. g. cut‐outs of a textile. A bi‐functional cross‐shaped monomer was designed, synthesized and was in‐detail characterized by means of 1H‐NMR and chiro‐optical spectroscopy. In addition, x‐ray structure crystallography was used to assess the absolute configuration. The monomer was used in an in‐solution oligomerization to assemble the molecular patches via imine condensation, which revealed the formation of predominately dimeric patches. The imine‐oligomer mixtures were further analyzed by reduction and cleaved to investigate the conditions required post mono‐layer assembly. All reaction stages were followed by FT‐IR and 1H‐NMR analysis. Finally, we address the adsorption of the cross‐shaped monomer onto a Au(111) surface, via high vacuum electrospray deposition. The subsequent annealing of the interface induced the on‐surface imine condensation reaction, leading to unidimensional oligomers co‐adsorbed with clusters of cyclic‐dimers. Nc‐AFM analysis revealed the tridimensional molecular structures, and together with electrospray deposition technique showed to be a promising pathway to investigate potential monomer candidates.
Visible‐Light‐Promoted Reduction of Nitroarenes with Formate Salts as Reductants
Authors: Wu Jun‐Yue , Wan Yuan‐Cui , Shao Yu , Zhan Le‐Wu , Li Bin‐Dong , Hou Jing 
Published: September 2024

AbstractA visible‐light‐promoted reduction of nitrobenzenes using formate salts as the reductant was developed. A wide range of nitrobenzenes can be converted into aniline products in a transition metal free fashion. Mechanistic studies revealed that radical species (carbon dioxide radical anion and thiol radical) are key intermediates for the transformation. We anticipate that this method will provide a valuable and green strategy for the reduction of nitrobenzenes.
Artificial targeting of the NEIL1 DNA glycosylase to the mitochondria
Authors: Thompson Marlo K. , Eggers Mark H. , Benton Ryan G. , Johnsten Tom , Prakash Aishwarya 
Published: September 2024

AbstractThe human NEIL1 DNA glycosylase is one of 11 mammalian glycosylases that initiate base excision repair. While substrate preference, catalytic mechanism, and structural information of NEIL1's ordered residues are available, limited information on its subcellular localization, compounded by relatively low endogenous expression levels, have impeded our understanding of NEIL1. Here, we employed a previously developed computational framework to optimize the mitochondrial localization signal of NEIL1, enabling the visualization of its specific targeting to the mitochondrion via confocal microscopy. While we observed clear mitochondrial localization and increased glycosylase/lyase activity in mitochondrial extracts from low‐moderate NEIL1 expression, high NEIL1 mitochondrial expression levels proved harmful, potentially leading to cell death.
Linear equivalence for motion amplification devices in earthquake engineering
Authors: Gao Wenjun , Lu Xilin 
Published: September 2024

AbstractMotion amplification devices utilized to amplify the motion of dampers can effectively improve the energy dissipation performance of dampers to reduce seismic responses of engineering structures. This study systematically develops a linear equivalence theory for motion amplification devices based on the proposed equivalent Maxwell model. This equivalent model accurately predicts the supplemental damping effect provided by motion amplification devices without approximation. Also, the equivalent model is capable of quantifying the amplification effect of motion amplification devices by means of deriving the analytical expressions of the equivalent damping and stiffness coefficients, which reveal that motion amplification devices simultaneously enhance the original damping and stiffness coefficients by , where is the proposed rigidity motion amplification factor. The representative value of member stiffness is developed to comprehensively evaluate the supporting stiffness of motion amplification devices. All the achieved results strongly support that the proposed linear equivalence theory provides a generic paradigm to explain, measure and compare different types of motion amplification devices in terms of their supplemental damping effects, and hence helps researchers and engineers gain valuable insight into the dynamic properties of motion amplification devices.
Influence of anodization on the entropy generation in grooved heat pipes
Authors: Brusly Solomon A. , Jims John Wessley G. , Ganesh Madhu , Sharifpur Mohsen , Rethinam Renjith Singh 
Published: September 2024

AbstractThe present research deliberates the influence of anodization on the entropy reduction in heat pipes that have grooved wicks and are charged with anhydrous ammonia fluid. Entropy generation analysis indicates how much energy is squandered because of the poor heat transfer surface, and the entropy must be minimized at any cost for a better environment. Anodization was performed to form a thin porous layer with micro/nanostructured pores in the grooved heat pipe's (GHP's) interior surface. The test findings demonstrate that the anodized thin porous layer enhances capillary rise and accelerates heat transmission. The entropy generation was computed by utilizing the heat transfer between the evaporator and condenser of a GHP and the drop in pressure across it. The second‐law efficiency and overall entropy generation are also examined in this study. The findings demonstrate that for a GHP with a groove size of 400 µm (0.4 mm) and a thin porous covering, the lowest entropy generation owing to heat transfer across a heat pipe is 0.015 W/K and the overall entropy generation is 0.02 W/K. Also, the same anodized GHP receives a maximum second‐law efficiency of 89.12%. This investigation revealed that the thin porous coating through anodization is the prime reason for the entropy reduction in the heat pipe.
Analysis of the electronic nature and transport properties of Co2CrGe, Co2FeGe, and Co2NiGa by computational electronic structure calculations
Authors: Khan Banaras , Saeed Muhammad , Chaudhry Aijaz Rasool , Gul Sabahat , Qayyum Abdul , Bazilla Aiman , Shahzad Umar , Ullah Irfan , Khan Jabir , Muhammad Raza 
Published: September 2024

AbstractElectronic and thermoelectric properties of the full‐Heusler materials Co2CrGe, Co2FeGe, and Co2NiGa are studied, using first‐principles full potential linearized augmented plane waves method. To treat the exchange correlation, Generalized Gradient Approximation parameterized by PBE‐sol with the inclusion of spin polarization is used. The frequency fluctuation order is continual at 300 K after heating to 3 ps with very small distraction in the atomic structure conforming the structure stability of the studied structures. Also inclusion of spin‐orbit coupling effect on density of states undermines significant change in peaks specially d‐states in the materials and caused a degeneracy. Band structure analysis clarified that states crossing the Fermi level have the importance for enhancing the thermoelectric properties of the materials. The topology of the states indicates a gap at the bulk level, which is the unique character of the heavy elements in the materials Co2CrGe, Co2FeGe, and Co2NiGa. Thermoelectric properties are calculated for a temperature of 300 K using semi‐classical Boltzmann's theory implemented in BoltzTraP code. In these calculations, it is found that these materials favor electron doping with having maximum values of ZT in the n‐type region.
Controlled ethanol‐mediated polyphenol removal from sunflower meal: Impact on physicochemical, structural, flow‐behavior, and functional characteristics of isolated proteins
Authors: Dur Sadaf , Mir Nisar A. , Ganaie Tariq Ahmad 
Published: September 2024

AbstractBACKGROUNDPolyphenols present in sunflower meal act on sunflower proteins by reacting directly with their structures and thus influencing their purity, solubility, crystallinity, and functionality. However, the effect on these properties of varying concentrations of ethanol used in dephenolization has yet to be explored. The present study aimed to explore the impact of dephenolization using varying ethanol concentrations (60%, 70%, 80%, and 90%) on the physicochemical, color, thermal, structural, functional, and flow behavior of protein isolates extracted from sunflower meal.RESULTSProtein isolates originating from meals that were dephenolized using higher ethanol concentrations exhibited a protein content of 836.10 g kg−1. As the concentration of ethanol increased, a reduction in crystallinity was observed from 24% to 14.15%. Fourier transform infrared (FTIR) spectroscopy revealed marked shifts in major peaks within the 1600 to 1700 cm−1 wavelength range, indicating significant structural and conformational changes. Sodium dodecyl‐sulfate polyacrylamide gel electrophoresis (SDS‐PAGE) results demonstrated that dephenolization caused decline in molecular weight ranging from 25 kDa to 60 kDa. Dephenolization induced significant changes in surface morphology resulting in more heterogeneous and disordered surfaces as indicated by field emission–scanning electron microscopy (FE‐SEM) micrographs. Overall improvement in the functional properties was observed, with an increase in solubility from 15.20% to 22.03%. Improvement in the flow behavior with an increase in porosity from 38% to 60% was also observed, due to dephenolization.CONCLUSIONDephenolization using 90% ethanol induced structural changes that enhanced physicochemical and functional characteristics of sunflower protein isolates by improving purity and solubility, reducing crystallinity, and increasing flow behavior. © 2024 Society of Chemical Industry.
Well‐posedness of the two‐dimensional stationary Navier–Stokes equations around a uniform flow
Authors: Fujii Mikihiro , Tsurumi Hiroyuki 
Published: September 2024

AbstractIn this paper, we consider the solvability of the two‐dimensional stationary Navier–Stokes equations on the whole plane . In Fujii [Ann. PDE, 10 (2024), no. 1. Paper No. 10], it was proved that the stationary Navier–Stokes equations on is ill‐posed for solutions around zero. In contrast, considering solutions around the nonzero constant flow, the perturbed system has a better regularity in the linear part, which enables us to prove the unique existence of solutions in the scaling critical spaces of the Besov type.
Tensor‐based process control and monitoring for semiconductor manufacturing with unstable disturbances
Authors: Li Yanrong , Du Juan , Tsung Fugee , Jiang Wei 
Published: September 2024

AbstractWith the development and popularity of sensors installed in manufacturing systems, complex data are collected during manufacturing processes, which brings challenges for traditional process control methods. This paper proposes a novel process control and monitoring method for the complex structure of high‐dimensional image‐based overlay errors (modeled in tensor form), which are collected in semiconductor manufacturing processes. The proposed method aims to reduce overlay errors using limited control recipes. We first build a high‐dimensional process model and propose different tensor‐on‐vector regression algorithms to estimate parameters in the model to alleviate the curse of dimensionality. Then, based on the estimate of tensor parameters, the exponentially weighted moving average (EWMA) controller for tensor data is designed whose stability is theoretically guaranteed. Considering the fact that low‐dimensional control recipes cannot compensate for all high‐dimensional disturbances on the image, control residuals are monitored to prevent significant drifts of uncontrollable high‐dimensional disturbances. Through extensive simulations and real case studies, the performances of parameter estimation algorithms and the EWMA controller in tensor space are evaluated. Compared with existing image‐based feedback controllers, the superiority of our method is verified especially when disturbances are not stable.
A contact‐based analysis of local energetic frustration dynamics identifies key residues enabling RfaH fold‐switch
Authors: González‐Higueras Jorge , Freiberger María Inés , Galaz‐Davison Pablo , Parra R. Gonzalo , Ramírez‐Sarmiento César A. 
Published: September 2024

AbstractFold‐switching enables metamorphic proteins to reversibly interconvert between two highly dissimilar native states to regulate their protein functions. While about 100 proteins have been identified to undergo fold‐switching, unveiling the key residues behind this mechanism for each protein remains challenging. Reasoning that fold‐switching in proteins is driven by dynamic changes in local energetic frustration, we combined fold‐switching simulations generated using simplified structure‐based models with frustration analysis to identify key residues involved in this process based on the change in the density of minimally frustrated contacts during refolding. Using this approach to analyze the fold‐switch of the bacterial transcription factor RfaH, we identified 20 residues that significantly change their frustration during its fold‐switch, some of which have been experimentally and computationally reported in previous works. Our approach, which we developed as an additional module for the FrustratometeR package, highlights the role of local frustration dynamics in protein fold‐switching and offers a robust tool to enhance our understanding of other proteins with significant conformational shifts.
Genome mining of Bacillus thuringiensis strain SY49.1 reveals novel candidate pesticidal and bioactive compounds
Authors: Yılmaz Semih , Idris Abeer Babiker , Ayvaz Abdurrahman , Temizgül Rıdvan , Çetin Aysun , Hassan Mohammed A 
Published: September 2024

AbstractBACKGROUNDBacillus thuringiensis SY49.1 (Bt SY49.1) strain has promising insecticidal and fungicidal activity against phytopathogens and pests. Therefore, we selected this strain for whole‐genome sequencing (WGS), annotation and analysis, with the aim of identifying genes responsible for producing putative pesticidal toxins, antimicrobial metabolites and plant growth‐promoting features.RESULTSOur results showed that the SY49.1 genome is 6. 32 Mbp long with a GC content of 34.68%. Genome mining revealed the presence of multiple gene inventories for the biosynthesis of bioactive compounds such as insecticidal delta endotoxins, secondary metabolites, and several plant growth‐promoting proteins. Multiple sequence alignment revealed residue variations in the toxic core of Cry1Ab when compared with known Cry1Ab sequences from Bt nomenclature databases. This suggests that the cry1Ab of SY49.1 is a new kind of its group. Among the predicted secondary metabolites, we found a kurstakin with a predicted peptide that differs from the known kurstakin peptide available in the NORINE database. In addition, lipopeptides extracted from SY49.1 suppressed the growth of Verticillium dahliae and Fusarium oxysporum.CONCLUSIONWe anticipate that the complete genome of Bt SY49.1 may provide a model for properly understanding and studying antimicrobial compound mining, genetic diversity among the B. cereus group, and pathogenicity against insects. This is the first report on the WGS and mining of the Bt strain isolated from Turkey. © 2024 The Author(s). Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Disruption of Spodoptera exigua serine protease 2 (Ser2) results in male sterility by CRISPR/Cas9 technology
Authors: Zou Ping , Wu Liying , Wen Shuang , Pei Yakun , Hu Zhaonong , Zuo Yayun 
Published: September 2024

AbstractBACKGROUNDSperm development and behavior present promising targets for environmentally safer, target‐specific biorational control strategies. Serine protease in seminal fluid proteins plays a crucial role in the post‐mating reproductive processes of lepidopteran pest insects. The serine protease 2 has been identified as the initiatorin of the seminal fluid protein in Lepidoptera, and its loss of function leads to male sterility. Nevertheless, the genetic pattern of this gene mutation and the impacts of various mutant genotypes on the hatchability of the eggs of pests remain unclear.RESULTSThis study focused on the cloning of Spodoptera exigua serine protease 2 (SeSer2), which is specifically expressed in male moths. The open reading frame of SeSer2 consists of 843 nucleotides, encoding 280 amino acids with structural characteristics typical of serine proteases in the S1 family. To validate the functional role of SeSer2 in the fertility of S. exigua, a targeted ~3574‐bp deletion of SeSer2 was introduced using the CRISPR/Cas9 genome editing system, leading to premature truncation of the SeSer2 protein. The SeSer2 mutation had no significant impact on the growth and development of individuals of either sex. However, disruption of SeSer2 resulted in heritable male sterility. Although females mated with SeSer2−/− (SeSer2 knockout homozygote) males laid eggs normally, these eggs failed to hatch. SeSer2+/− (SeSer2 knockout heterozygote) male moths crossed with female moths produced viable offspring, indicating the gene's recessive role in egg hatching.CONCLUSIONThese findings strongly support the conclusion that the Ser2 gene is essential for male reproductive success in diverse lepidopterans. Targeting the Ser2 gene holds promise as a foundational element of a novel pest control strategy. © 2024 Society of Chemical Industry.
Does the market value corporate impact investing and socially responsible investing?
Authors: Ng Anthony C. , Rezaee Zabihollah 
Published: September 2024

AbstractThis study investigates the value relevance of corporate impact investing (II) and socially responsible investing (SRI) strategies. We use the presence of sustainability strengths and the absence of sustainability concerns as proxies for corporate II and SRI strategies, respectively. Analyzing data from the 1991–2015 MSCI KLD environmental, social, and governance (ESG) performance of U.S. firms and employing a system of linear equations to control for endogeneity, we find that both corporate II and SRI are negatively associated with short‐term stock performance. However, the negative impact of SRI diminishes after 4 years. Our results are primarily driven by firms with weaker economic performance, smaller sizes, and lower levels of institutional ownership. Further analysis reveals that the environmental and social dimensions of sustainability performance are negatively associated with stock performance, while the governance dimension is positively associated. These findings have implications for policy, practice, and research related to II and SRI strategies and sustainability initiatives.
Progress of Self‐healing Materials based on Hindered Urea Bonds
Authors: Yan Xixian , He Xiaogang , Zhao Chunguang , Zhang Chi , Li Ning , Zeng Fanglei , Zhang Xiaoyu , Ding Jianning 
Published: September 2024

AbstractOver the past few decades, polymers with dynamic covalent bonds have received a lot of attention due to their self‐healing, shape memory, and environmental adaptation properties. However, most of them require a change in catalyst or environmental conditions to achieve bond reduction and exchange reactions, and the harsh conditions are not conducive to the practical application of the material. However, the dr‐polyurea based polyurethane (PUU) can be prepared at low temperatures, and can be worn and rebuilt in a catalyst free and mild environment, thus showing excellent self‐healing function. In this paper, the unique dynamic reaction mechanism of hindered urea bond (HUB), the properties of related polymers and the development of frontier are reviewed. In addition, the performance research of HUB and the application prospect of innovative synthetic PUU are also reviewed.
Experimental study on bond behavior ofTRUHPCplate under freeze–thaw cycles
Authors: Zhou Chaoyang , Huang Lu , Surahman Ridho , Wang Lina , Jia Chaojun , Wang Yi 
Published: September 2024

AbstractTextile‐reinforced concrete (TRC) has great potential to be used for strengthening concrete structures, and a combination of carbon fiber‐reinforced polymer (CFRP) grid and ultra‐high‐performance concrete (UHPC) could be more desirable. Although the UHPC is known for good durability, the bond degradation between UHPC and CFRP under freeze–thaw cycles (FTCs) remains unclear. Therefore, this paper conducted single fiber bundle and grid pull‐out tests on UHPC‐based TRC (TRUHPC) plates under FTCs to study the bond behavior between CFRP fiber and UHPC matrix. It was found that, after exposed to 700 FTCs, the pull‐out load of the single bundle of CFRP decreased by a maximum of 33.9%, while it dropped by 19.0% in case of the CFRP grid. Finally, a trilinear bond‐slip model was developed and verified against the experimental results. The findings of this study hold significant importance in assessing the tensile behavior of TRC plates under FTCs.