bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes
Authors: Atta‐Kumi Joshua , Baffour Pipim George , Opoku Ernest 
Published: October 2023

AbstractThe tandem reactions of 2,5‐bis(trifluoromethyl)‐1,3,4‐oxadiazole with conjugated, unconjugated, acyclic, and cyclic dienes have been studied at the M06‐2X/6‐311++G(d,p) level of theory. The rate‐determining step is the initial [4+2] cycloaddition in the tandem reaction of 2,5‐bis(trifluoromethyl)‐1,3,4‐oxadiazole with acyclic, cyclic, conjugated, and unconjugated dienes, whereas the stereochemistry of the tandem adduct is determined by the [3+2] step. The exo‐coupling is kinetically favored over the endo‐coupling in the initial [4+2] reaction of 2,5‐(bis‐trifluoromethyl)‐1,3,4‐oxadiazole with all the considered dienes. In the retro [3+2] step (N2 extrusion), higher activation energy is required to furnish the carbonyl ylide in the reaction of 2,5‐(bis‐trifluoromethyl)‐1,3,4‐oxadiazole with conjugated and unconjugated cyclic dienes as compared with the reaction with unconjugated acyclic dienes. At the stereochemistry [3+2] step, the intermolecular addition is kinetically favored over the intramolecular addition in the [3+2] reaction of 2,5‐(bis‐trifluoromethyl)‐1,3,4‐oxadiazole with both conjugated or unconjugated cyclic dienes and unconjugated acyclic dienes. The reaction proceeds with low activation energies when conjugated and unconjugated cyclic dienes are participating, compared with those of unconjugated acyclic dienes. Overall, the tandem process proceeds via an asynchronous one‐step mechanism [4+2] coupling in an exo‐ or endo‐cycloaddition fashion, followed by a retro [3+2], which extrudes the N2, and then the stereo‐determining intermolecular or intramolecular [3+2] cycloaddition step, which leads to the tandem products. The polarity of both inter‐ and intra‐molecular cycloaddition steps can be influenced by two factors: the nature of the heteroatom present on the diene molecule and the size of the cyclic diene. These factors play a role in determining the reactivity and electron distribution within the diene, thereby impacting the overall polarity of the cycloaddition reactions.
Phenomic versus genomic prediction—A comparison of prediction accuracies for grain yield in hard winter wheat lines
Authors: Winn Zachary J. , Amsberry Amanda L. , Haley Scott D. , DeWitt Noah D. , Mason Richard Esten 
Published: October 2023

AbstractCommon bread wheat (Triticum aestivum L.) is a key component of global diets, but the genetic improvement of wheat is not keeping pace with the growing demands of the world's population. To increase efficiency and reduce costs, breeding programs are rapidly adopting the use of unoccupied aerial vehicles to conduct high‐throughput spectral analyses. This study examined the effectiveness of multispectral indices in predicting grain yield compared to genomic prediction. Multispectral data were collected on advanced generation yield nursery trials during the 2019–2021 growing seasons in the Colorado State University Wheat Breeding Program. Genome‐wide genotyping was performed on these advanced generations and all plots were harvested to measure grain yield. Two methods were used to predict grain yield: genomic estimated breeding values (GEBVs) generated by a genomic best linear unbiased prediction (gBLUP) model and phenomic phenotypic estimates (PPEs) using only spectral indices via multiple linear regression (MLR), k‐nearest neighbors (KNNs), and random forest (RF) models. In cross‐validation, PPEs produced by MLR, KNN, and RF models had higher prediction accuracy () than GEBVs produced by gBLUP ( ). In leave‐one‐year‐out forward validation using only multispectral data for 2020 and 2021, PPEs from MLR and KNN models had higher prediction accuracy of grain yield than GEBVs of those same lines. These findings suggest that a limited number of spectra may produce PPEs that are more accurate than or equivalently accurate as GEBVs derived from gBLUP, and this method should be evaluated in earlier development material where sequencing is not feasible.
Controlling the interaction between CaMKII and Calmodulin with a photocrosslinking unnatural amino acid
Authors: Lučić Iva , Jiang Pin‐Lian , Franz Andreas , Bursztyn Yuval , Liu Fan , Plested Andrew J. R. 
Published: October 2023

AbstractUsing unnatural amino acid mutagenesis, we made a mutant of CaMKII that forms a covalent linkage to Calmodulin upon illumination by UV light. Like wild‐type CaMKII, the L308BzF mutant stoichiometrically binds to Calmodulin, in a calcium‐dependent manner. Using this construct, we demonstrate that Calmodulin binding to CaMKII, even under these stochiometric conditions, does not perturb the CaMKII oligomeric state. Furthermore, we were able to achieve activation of CaMKII L308BzF by UV‐induced binding of Calmodulin, which, once established, is further insensitive to calcium depletion. In addition to the canonical auto‐inhibitory role of the regulatory segment, inter‐subunit crosslinking in the absence of CaM indicates that kinase domains and regulatory segments are substantially mobile in basal conditions. Characterization of CaMKIIL308BzF in vitro, and its expression in mammalian cells, suggests it could be a promising candidate for control of CaMKII activity in mammalian cells with light.
Continuous adaptive finite‐time stabilization with arbitrarily prescribed settling‐time
Authors: Liu Caiyun , Liu Yungang 
Published: October 2023

SummaryRapid convergence that can be prescribed by a user is appealing for many applications with high requirements. This stimulates finite‐time stabilization with arbitrarily prescribed settling‐time and so‐called prescribed‐time stabilization. But their continuous realizations had to restrict uncertainties and/or to bear truncated run of controllers. This paper, for nonlinear systems with large uncertainties, realizes not only the convergence within the prescribed time, but also the non‐truncated run. First, by lending finite‐time stabilization to prescribed‐time stabilization and integrating dynamic compensation, an adaptive controller with time‐varying components is devised such that the system state reaches the origin at a finite time less than the prescribed time, while exhibiting local asymptotic stability (of the origin). Then by monitoring the finite time online, the time‐varying components of the adaptive controller are frozen as their values at the finite time. The asymptotic stability guarantees the frozen adaptive controller can make the system state remain at the origin for all future time. But the above finite time could not be detected in practice, due to ubiquitous disturbances. We thus modified the detection to ensure that the system state enters a vicinity of the origin before the prescribed time and stays there afterwards under some conditions on uncertainties and disturbances. Two simulation examples illustrate the effectiveness of the proposed controller.
Coaxing corporations: Enriching the conceptualization of governments as strategic actors
Authors: Gill Michael J. , Gill David J. 
Published: October 2023

AbstractResearch SummaryLittle is known about how governments secure discrete resources from global corporations over which they have limited direct control. Utilizing declassified archival sources, we examine how the UK government influenced Moody's and Standard & Poor's to provide the highest possible credit ratings in 1978, despite the UK receiving an International Monetary Fund bailout 2 years earlier. We develop a process model to explain how democratic government officials employ distinctive processes to enable and facilitate a nonmarket approach of corporate coaxing to influence corporations' decision making. We thereby enrich the concept of governments as a strategic actors by illuminating how officials act to secure resources when in a position of dependence.Managerial SummaryWe sought to understand how governments attempt to influence corporations' decision making when they have limited direct control over these corporations. We examined the historical case of the UK government seeking to influence Moody's and Standard and Poor's. In this case, we identified the distinctive strategy of corporate coaxing to explain how government officials navigate the distinctive constraints, and leverage the unique strengths, of their democratic state, to exert influence on private and global corporations. Our findings show how governments can be more active stakeholders in corporate activity than commonly assumed, as their subtle influence can extend beyond state policies or regulations.
Effect of Oxidative Synthesis Conditions on the Performance of Single‐Crystalline LiMn2‐xMxO4 (M = Al, Fe, and Ni) Spinel Cathodes in Lithium‐Ion Batteries
Authors: Park Hongjun , Guo Zezhou , Manthiram Arumugam 
Published: October 2023

AbstractLiMn2O4 (LMO) spinel cathode materials attract much interest due to the low price of manganese and high power density for lithium‐ion batteries. However, the LMO cathodes suffer from the Mn dissolution problem at particle surfaces, which accelerates capacity fade. Herein, the authors report that the oxidative synthesis condition is a key factor in the cell performance of single‐crystalline LiMn2‐xMxO4 (0.03 ≤ x ≤ 0.1, M = Al, Fe, and Ni) cathode materials prepared at 1000 °C. The use of oxygen flow during the spinel‐phase formation minimizes the presence of oxygen vacancies generated at 1000 °C, thereby yielding a stoichiometrically doped LMO product; otherwise, the spinel cathode prepared in atmospheric air readily loses capacity due to the oxygen vacancies in the structure. As a way of circumventing the use of oxygen flow, a one‐pot, two‐step heating in air at 1000 °C and subsequently at 600 °C is used to yield the stoichiometric LMO product. The lithiation heating at 1000–600 ⁰C resulted in a significant improvement in the cycling stability of the prepared LMO cathode in graphite‐based full cells. This study on oxidative synthesis conditions also confirms the advantage of minimizing the surface area of the cathode particles.
Elucidating Phase Transformation and Surface Amorphization of Li7La3Zr2O12 by In Situ Heating TEM
Authors: Zheng Hongkui , Xu Mingjie , He Kai 
Published: October 2023

AbstractGarnet‐type Li7La3Zr2O12 (LLZO) solid‐state electrolytes hold great promise for the next‐generation all‐solid‐state batteries. An in‐depth understanding of the phase transformation during synthetic processes is required for better control of the crystallinity and improvement of the ionic conductivity of LLZO. Herein, the phase transformation pathways and the associated surface amorphization are comparatively investigated during the sol–gel and solid‐state syntheses of LLZO using in situ heating transmission electron microscopy (TEM). The combined ex situ X‐ray diffraction and in situ TEM techniques are used to reveal two distinct phase transformation pathways (precursors → La2Zr2O7 → LLZO and precursors → LLZO) and the subsequent layer‐by‐layer crystal growth of LLZO on the atomic scale. It is also demonstrated that the surface amorphization surrounding the LLZO crystals is sensitive to the postsynthesis cooling rate and significantly affects the ionic conductivity of pelletized LLZO. This work brings up a critical but often overlooked issue that may greatly exacerbate the Li‐ion conductivity by undesired synthetic conditions, which can be leveraged to ameliorate the overall crystallinity to improve the electrochemical performance of LLZO. These findings also shed light on the significance of optimizing surface structure to ensure superior performance of Li‐ion conductors.
Mechanistic Insights into Cellular and Molecular Basis of Protein‐Nanoplastic Interactions
Authors: Naidu Goutami , Nagar Nupur , Poluri Krishna Mohan 
Published: October 2023

AbstractPlastic waste is ubiquitously present across the world, and its nano/sub‐micron analogues (plastic nanoparticles, PNPs), raise severe environmental concerns affecting organisms’ health. Considering the direct and indirect toxic implications of PNPs, their biological impacts are actively being studied; lately, with special emphasis on cellular and molecular mechanistic intricacies. Combinatorial OMICS studies identified proteins as major regulators of PNP mediated cellular toxicity via activation of oxidative enzymes and generation of ROS. Alteration of protein function by PNPs results in DNA damage, organellar dysfunction, and autophagy, thus resulting in inflammation/cell death. The molecular mechanistic basis of these cellular toxic endeavors is fine‐tuned at the level of structural alterations in proteins of physiological relevance. Detailed biophysical studies on such protein‐PNP interactions evidenced prominent modifications in their structural architecture and conformational energy landscape. Another essential aspect of the protein‐PNP interactions includes bioenzymatic plastic degradation perspective, as the interactive units of plastics are essentially nano‐sized. Combining all these attributes of protein‐PNP interactions, the current review comprehensively documented the contemporary understanding of the concerned interactions in the light of cellular, molecular, kinetic/thermodynamic details. Additionally, the applicatory, economical facet of these interactions, PNP biogeochemical cycle and enzymatic advances pertaining to plastic degradation has also been discussed.
Exploring a Ni–N4 Active Site‐Based Conjugated Microporous Polymer Z‐Scheme Heterojunction Through Covalent Bonding for Visible Light‐Driven Photocatalytic CO2 Conversion in Pure Water
Authors: Li Shanshan , Yu Haihan , Wang Yuwen , Wang Shuai , Zhang Lina , Zhu Peihua , Gao Chaomin , Yu Jinghua 
Published: October 2023

AbstractDesigning photocatalysts with efficient charge transport and abundant active sites for photocatalytic CO2 reduction in pure water is considered a potential approach. Herein, a nickel‐phthalocyanine containing Ni–N4 active sites‐based conjugated microporous polymer (NiPc‐CMP), offering highly dispersed metal active sites, satisfactory CO2 adsorption capability, and excellent light harvesting properties, is engineered as a photocatalyst. By virtue of the covalently bonded bridge, an atomic‐scale interface between the NiPc‐CMP/Bi2WO6 Z‐scheme heterojunction with strong chemical interactions is obtained. The interface creates directional charge transport highways and retains a high redox potential, thereby enhancing the photoexcited charge carrier separation and photocatalytic efficiency. Consequently, the optimal NiPc‐CMP/Bi2WO6 (NCB‐3) achieves efficient photocatalytic CO2 reduction performance in pure water under visible‐light irradiation without any sacrificial agent or photosensitizer, affording a CO generation rate of 325.9 µmol g−1 with CO selectivity of 93% in 8 h, outperforming those of Bi2WO6 and NiPc‐CMP, individually. Experimental and theoretical calculations reveal the promotion of interfacial photoinduced electron separation and the role of Ni–N4 active sites in photocatalytic reactions. This study presents a high‐performance CMP‐based Z‐scheme heterojunction with an effective interfacial charge‐transfer route and rich metal active sites for photocatalytic CO2 conversion.
Advances in the Application of Microneedles in the Treatment of Local Organ Diseases
Authors: Li Jinze , Ge Rujiao , Lin Kai , Wang Junren , He Yu , Lu Huiting , Dong Haifeng 
Published: October 2023

AbstractIn recent years, microneedles (MNs) have attracted a lot of attention due to their microscale sizes and high surface area (500–1000 µm in length), allowing pain‐free and efficient drug delivery through the skin. In addition to the great success of MNs based transdermal drug delivery, especially for skin diseases, increasing studies have indicated the expansion of MNs to diverse nontransdermal applications, including the delivery of therapeutics for hair loss, ocular diseases, and oral mucosal. Here, the current treatment of hair loss, eye diseases, and oral disease is discussed and an overview of recent advances in the application of MNs is provided for these three noncutaneous localized organ diseases. Particular emphasis is laid on the future trend of MNs technology development and future challenges of expanding the generalizability of MNs.
PassSum: Leveraging paths of abstract syntax trees and self‐supervision for code summarization
Authors: Niu Changan , Li Chuanyi , Ng Vincent , Ge Jidong , Huang Liguo , Luo Bin 
Published: October 2023

AbstractCode summarization is to provide a high‐level comment for a code snippet that typically describes the function and intent of the given code. Recent years have seen the successful application of data‐driven code summarization. To improve the performance of the model, numerous approaches use abstract syntax trees (ASTs) to represent the structural information of the code, which is considered by most researchers to be the main factor that distinguishes code from natural language. Then, such data‐driven methods are trained on large‐scale labeled datasets to obtain a model with strong generalization capabilities that can be applied to new examples. Nevertheless, we argue that state‐of‐the‐art approaches suffer from two key weaknesses: (1) inefficient encoding of ASTs; (2) reliance on a large labeled corpus for model training. As a result, such drawbacks lead to (1) oversized model, slow training, information loss and instability; (2) inability to be applied to programming languages with only a small amount of labeled data. In light of these weaknesses, we propose PassSum, a code summarization approach that addresses the aforementioned weaknesses via (1) a novel input representation which contains an efficient AST encoding method; (2) introducing three pretraining objectives and pretraining our model with a large amount of (easy‐to‐obtain) unlabeled data under the guidance of self‐supervised learning. Experimental results on code summarization for Java, Python, and Ruby methods demonstrate the superiority of PassSum to state‐of‐the‐art methods. Further experiments demonstrate that the input representation we use has both temporal and spatial advantages in addition to performance leadership. In addition, pretraining is also shown to make the model more generalizable with less labeled data, and also to speed up the convergence of the model during training.
Classification of the Wheat Group (The Genera Amblyopyrum, Aegilops and Triticum)
Authors: Feldman Moshe , Levy Avraham A. 
Published: October 2023

AbstractThis chapter reviews dilemmas concerning the classification of the three genera of the wheat group. It discusses the differences between the taxonomic species concept and the biological species concept, and refers to the debated issue of designation and classification of synthetic allopolyploids.
Linear Wave Solutions of a Stochastic Shallow Water Model
Authors: Mémin Etienne , Li Long , Lahaye Noé , Tissot Gilles , Chapron Bertrand 
Published: October 2023

AbstractIn this paper, we investigate the wave solutions of a stochastic rotating shallow water model. This approximate model provides an interesting simple description of the interplay between waves and random forcing ensuing either from the wind or coming as the feedback of the ocean on the atmosphere and leading in a very fast way to the selection of some wavelength. This interwoven, yet simple, mechanism explains the emergence of typical wavelength associated with near inertial waves. Ensemble-mean waves that are not in phase with the random forcing are damped at an exponential rate, whose magnitude depends on the random forcing variance. Geostrophic adjustment is also interpreted as a statistical homogenization process in which, in order to conserve potential vorticity, the small-scale component tends to align to the velocity fields to form a statistically homogeneous random field.
Integrierte Geschäftsmodell- und Arbeitsgestaltung für die Bereitstellung und Vermarktung von Service-Wissen
Authors: Schweiger Stefan , Pöppelbuß Jens , Altenfelder Kai , Amlung Tamara , Aßländer Ortrun , Bittner Kendra , Bohn Gloria , de Geus Maximilian , Ebel Martin , Fischer Julia , Ksouri-Gerwien Christoph , Schmutz Fabian , Würz Thomas 
Published: October 2023

ZusammenfassungDie durch kleine und mittelständische Unternehmen geprägte Investitionsgüterindustrie steht aufgrund der zunehmenden Internationalisierung im Servicegeschäft vor großen Herausforderungen. Mitarbeiterengpässe, hohe Prozesskosten und unzureichendes Wissensmanagement machen den Service zur potenziellen betriebs- und volkswirtschaftlichen Wachstumsbremse. Durch die Digitalisierung entstehen aber auch große Nutzenpotenziale im Servicegeschäft. Ziel des im Projekt SerWiss entwickelten integrierten Ansatzes ist es, kleine und mittelständische Anbieter von Investitionsgütern zu befähigen, Servicewissen auf der Basis eines digitalen Lösungsansatzes unter Gewährleistung einer humanen Arbeitsgestaltung effizient zu generieren, zu strukturieren und international bereitzustellen bzw. zu vermarkten.
Fermion pair radiation from accelerating classical systems
Authors: Gavrilova Margarita , Ghosh Mitrajyoti , Grossman Yuval , Tangarife Walter , Tsai Tien-Hsueh 
Published: October 2023

Abstract
Accelerating classical systems that couple to a fermion-antifermion pair at the microscopic level can radiate pairs of fermions and lose energy in the process. In this work, we derive the generalization of the Larmor formula for fermion pair radiation. We focus on the case of a point-like classical source in an elliptical orbit that emits fermions through vector and scalar mediators. Ultra-light fermion emission from such systems becomes relevant when the mass of the mediator is larger than the frequency of the periodic motion. This enables us to probe regions of the parameter space that are inaccessible in on-shell bosonic radiation. We apply our results to pulsar binaries with mediators that couple to muons and neutrinos. Using current data on binary period decays, we extract bounds on the parameters of such models.
Fermi arc in p-wave holographic superconductors
Authors: Ghorai Debabrata , Yuk Taewon , Sin Sang-Jin 
Published: October 2023

Abstract
We have investigated the fermionic spectral function in p-wave holographic superconductors. We show that the vector model with minimal coupling reveals a p-wave spectral function with Fermi arc. This should be contrasted with the previous investigation where p-wave arc was demonstrated in the presence of a tensor field. We study the momentum dependent order parameter, the ω-gap in the real part of the conductivity and the fermion spectral function. In addition, we juxtapose the fermionic spectral gap with the order parameter in the holographic set. We demonstrate the impact of coupling constants, temperature and chemical potential on the spectral function.