bluuebunny/crossref_metadata_2025_split huggingface dataset:
Direct Asymmetric Synthesis of α‐Aminoimines from 1,2‐Bis‐N‐Sulfinylimines by Using Allyl Boronic Acids
Authors: Bhunia Susanta , Karan Ganesh , Snehil Shubham , Maji Modhu Sudan 
Published: July 2024

AbstractA unique direct asymmetric synthesis of α‐aminoimines is realized, through rapid and exclusive mono‐allylation of chiral bis‐N‐sulfinylimines using allylboronic acids. The highly selective allylation was possible as electrophilic imine functional group in the product α‐aminoimines remained unreactive towards allyl boronic acid nucleophiles. Notably, by varying the geometry and chiral auxiliary, all four isomers of the α‐aminoimines were accessed from readily available precursors. A range of allyl nucleophiles, which are tricky to generate by other means possessing highly reactive functional groups also took part in this reaction, expanding the scope further. The applicability of the products α‐aminoimines were further demonstrated by accessing a range of structurally diverse chiral cyclic and acyclic 1,2‐diamines bearing adjacent stereocenters through addition of a second nucleophile or Prins‐type cyclization by exploiting the nucleophilicity of the tethered alkene moiety. Moreover, the leaving group aptitude of sulfinyl auxiliary attached to imine, was exploited to access valuable chiral α‐aminonitriles under thermal conditions without employing any reagents. Detailed DFT calculation revealed a chair‐like transition state, arising from corresponding allylboroxine species, likely operating for the allylboration reaction across imine.
The Fate of the Formic Acid Proton on the Anatase TiO2(101) Surface
Authors: Fallacara Erika , Finocchi Fabio , Cazzaniga Marco , Chenot Stéphane , Stankic Slavica , Ceotto Michele 
Published: July 2024

AbstractAs a prototype adsorption reaction of gas Brønsted acid on oxides, we study the adsorption of formic acid on anatase. We perform infrared spectroscopy measurements of adsorbed HCOOH and HCOOD on TiO2 nanopowders, from 13 K up to room temperature in an ultra‐high vacuum chamber. We assign the IR signals via computed spectra from nuclear quantum dynamics simulations using our divide‐and‐conquer semiclassical ab initio molecular dynamics method. The acid proton forms an extraordinarily short and strong hydrogen bond with the surface oxygen. The strength of this hydrogen bond, that compares to H bonds in ice at high pressures, is at the root of a substantial redshift with respect to the typical free OH stretching frequency, which eludes its straightforward detection.
Increased threat of strong typhoons along the Pacific coast of Japan: Combined effect of track change and seasonal advance
Authors: Shen Zheng‐Qin , Gu Jian‐Feng , Wang Qi‐Wei , Qiu Xin 
Published: July 2024

AbstractThis study analyses the landfall intensity of tropical cyclones (TCs) affecting the Pacific coast of Japan and found that the proportion of strong typhoons increased significantly in the second 22 years from 1977 to 2020. With an objective cluster analysis of TC tracks, one could isolate a cluster of TCs originating from the southeastern part of the western North Pacific (WNP), which plays a dominant role in increasing landfalls of strong typhoons. These TCs are characterized by a long‐recurving track and could achieve significantly higher intensity and larger size. Further analysis of TC trajectories and the environmental steering flow show a greater tendency for TCs originating from the southeastern WNP to approach the Pacific coast of Japan, even though there was a dramatic decrease in TC genesis number during autumn. Meanwhile, a notable earlier onset of strong typhoons occurred within this cluster of TCs due to more favorable atmospheric and oceanic conditions in summer. The results of this study emphasize the impacts of TC track change and seasonal advance of strong typhoons on the variation of intensity and potential destructiveness of landfalling TCs.
MTML: An Efficient Multitrait Multilocus GWAS Method Based on the Cauchy Combination Test
Authors: Guo Hongping , Li Tong , Shi Yao , Wang Xiao 
Published: July 2024

ABSTRACTGenome‐wide association study (GWAS) by measuring the joint effect of multiple loci on multiple traits, has recently attracted interest, due to the decreased costs of high‐throughput genotyping and phenotyping technologies. Previous studies mainly focused on either multilocus models that identify associations with a single trait or multitrait models that scan a single marker at a time. Since these types of models cannot fully utilize the association information, the powers of the tests are usually low. To potentially address this problem, we present here a multitrait multilocus (MTML) modeling framework that implements in three steps: (1) simplify the complex calculation; (2) reduce the model dimension; (3) integrate the joint contribution of single markers to multiple traits by Cauchy combination. The performances of MTML are evaluated and compared with other three published methods by Monte Carlo simulations. Simulation results show that MTML is more powerful for quantitative trait nucleotide detection and robust for various numbers of traits. In the meanwhile, MTML can effectively control type I error rate at a reasonable level. Real data analysis of Arabidopsis thaliana shows that MTML identifies more pleiotropic genetic associations. Therefore, we conclude that MTML is an efficient GWAS method for joint analysis of multiple quantitative traits. The R package MTML, which facilitates the implementation of the proposed method, is publicly available on GitHub https://github.com/Guohongping/MTML.
Berberine chloride loaded nano‐PEGylated liposomes attenuates imidacloprid‐induced neurotoxicity by inhibiting NLRP3/Caspase‐1/GSDMD‐mediated pyroptosis
Authors: El Gazzar Walaa Bayoumie , Farag Amina A. , Samir Mohamed , Bayoumi Heba , Youssef Heba S. , Marei Yasmin Mohammed , Mohamed Shimaa K. , Marei Azza M. , Abdelfatah Reham M. , Mahmoud Manal Moustafa , Aboelkomsan Elshaimaa Ahmed Fahmy , Khalfallah Eman Kamel M. , Anwer Hala Magdy 
Published: July 2024

AbstractConcerns have been expressed about imidacloprid (IMI), one of the most often used pesticides, and its potential neurotoxicity to non‐target organisms. Chronic neuroinflammation is central to the pathology of several neurodegenerative disorders. Hence, exploring the molecular mechanism by which IMI would trigger neuroinflammation is particularly important. This study examined the neurotoxic effects of oral administration of IMI (45 mg/kg/day for 30 days) and the potential neuroprotective effect of berberine (Ber) chloride loaded nano‐PEGylated liposomes (Ber‐Lip) (10 mg/kg, intravenously every other day for 30 days) using laboratory rat. The histopathological changes, anti‐oxidant and oxidative stress markers (GSH, SOD, and MDA), proinflammatory cytokines (IL1β and TNF‐α), microglia phenotype markers (CD86 and iNOS for M1; CD163 for M2), the canonical pyroptotic pathway markers (NLRP3, caspase‐1, GSDMD, and IL‐18) and Alzheimer's disease markers (Neprilysin and beta amyloid [Aβ] deposits) were assessed. Oral administration of IMI resulted in apparent cerebellar histopathological alterations, oxidative stress, predominance of M1 microglia phenotype, significantly upregulated NLRP3, caspase‐1, GSDMD, IL‐18 and Aβ deposits and significantly decreased Neprilysin expression. Berberine reduced the IMI‐induced aberrations in the measured parameters and improved the IMI‐induced histopathological and ultrastructure alterations brought on by IMI. This study highlights the IMI neurotoxic effect and its potential contribution to the development of Alzheimer's disease and displayed the neuroprotective effect of Ber‐Lip.
Unlocking sustainable project management: The role of project managers' competencies in resource bricolage from a stakeholder engagement perspective
Authors: Al‐Nimer Munther , Khattak Muhammad Sualeh , Wu Qiang , Ullah Rizwan 
Published: July 2024

AbstractSustainable project management practices have garnered increasing attention in recent years. Consequently, in the age of digitalization and globalization, numerous studies extensively explore the relationship between digitalization and sustainable practice. While optimism abounds, there is insufficient research into how and what types of project managers effectively manage resources to enhance the sustainability of projects when stakeholders are engaged. Therefore, we aim to address this gap by analyzing a sample of 211 Chinese project managers involved in the China‐Pakistan Economic Corridor (CPEC). Our findings indicate that project managers with digital literacy and experience are effective at managing existing resources to promote sustainable project management practices, while project managers with financial literacy do not directly exhibit sustainable practices. Furthermore, digitally literate managers are more likely to engage in bricolage (effective resource management), whereas experienced project managers are less likely to do so in the presence of stakeholder engagement. Moreover, stakeholder engagement does not appear to moderate the relationship between project manager financial literacy and bricolage. Based on these findings, our research recommends that organizations focus on employing digitally literate and experienced project managers to effectively manage their limited resources for sustainable project management. Further practical implications are discussed.
Biodiversity reporting by United Kingdom (UK)‐listed companies: A review of extent, content and readability of disclosures
Authors: Maroun Warren , Ecim Dusan 
Published: July 2024

AbstractThis study examines biodiversity reporting by UK‐listed companies. An instrument is developed, based on earlier research, and used to analyse biodiversity‐related disclosures as either policy considerations or actions taken to conserve biodiversity. A mixed design is employed. The extent of reporting, information content of disclosures and their readability are used to provide an overarching perspective on how firms internalise biodiversity. Outliers are identified and their reports are examined interpretively to identify how leading reporters understand biodiversity as a policy imperative and factor it into their operational and managerial performances. This qualitative analysis highlights best practices that can be used by other entities interested in developing the accounting and management infrastructure necessary for reporting comprehensively on biodiversity. Best practices are, however, isolated and stand in stark contrast with how organisations are dealing with biodiversity on average. At the policy level, there is little on how biodiversity is defined and the rationale for wanting to protect biodiversity. When it comes to performance, few organisations are setting detailed biodiversity‐related targets linked clearly to operational plans, risk assessments and key performance indicators. Post‐implementation reviews of conservation initiatives are seldom conducted and biodiversity is not being factored into valuations, cost assessments and project appraisals. Understanding these limitations is timely given the international community's recent efforts to develop standards for extra‐financial reporting. The results will be relevant for regulators, scholars and practitioners interested in advancing the quality of biodiversity reporting and factoring biodiversity into mainstream business discourses.
A novel hybrid decision‐making framework for measuring Industry 4.0‐driven circular economy performance for textile industry
Authors: Ali Sadia Samar , Torğul Belkız , Paksoy Turan , Luthra Sunil , Kayikci Yasanur 
Published: July 2024

AbstractThe sustainability strategy focuses on conscious production and consumption, with the circular economy (CE) as an innovative approach to maximize resource value and minimize waste. Industry 4.0 technologies like AI, robotics, and blockchain play a significant role in enhancing the competitiveness of businesses pursuing the CE. These advanced technologies help organizations achieve their sustainability goals, particularly within the CE framework. The study analyses how Industry 4.0‐driven CE practices impact sustainable business performance, using the Indian textile industry as a case study. The researchers developed a three‐stage hybrid decision‐making framework, integrating various methods to assess sustainable performance. A novel three‐stage hybrid decision‐making framework was developed by integrating Kendall's agreement test (Kendall's W), fuzzy Delphi, best–worst method (BWM), full consistency method (FUCOM), and combined compromise solution (CoCoSo) methods. The findings highlight positive outcomes such as enhanced incentives, government support, greener logistics, and improved monitoring of emissions, waste, and pollution. However, there is room for further improvements to address market demand and increase the profitability of green products.
Condensation Domain Editing of the FR900359 Assembly Line Yields a Novel Analog Amenable to Late‐Stage Functionalization
Authors: Pistorius Dominik , Richard Etienne , Buntin Kathrin , Dresen Kathrin , Wollbrett Séverine , Weber Eric , Haberkorn Anne , Manchado Eusebio , Petersen Frank 
Published: July 2024

AbstractThe natural product FR900359 (FR) has generated significant attention lately, due to its characteristics as potent and selective inhibitor of Gq/11 mediated signal transduction of associated G protein‐coupled receptors (GPCRs). This makes FR both a widely used pharmacological tool compound and a lead molecule for targeted cancer therapy. The exploration of structure‐activity‐relationship (SAR) of the scaffold by total synthesis has been complicated by its structural complexity and its incompatibility with standard approaches of solid‐phase peptide synthesis. Options for late‐stage functionalization of FR are limited due to a lack of tractable functional groups. Here we present a mixed approach combining (i) genetic engineering of the FR‐assembly line in Chromobacterium vaccinii, to obtain a novel FR analog featuring a primary amine, with (ii) its subsequent synthetic modification and biological profiling for further SAR exploration of the FR scaffold.
Strain‐Modulated Hydrogen Production Performance in Monolayer MoS2 Electrocatalysis Nanodevices
Authors: Niu Baokang , Wang Ningyu , Shen Ruizhao , Liao Xiaobin , Mai Liqiang 
Published: July 2024

AbstractThe integration of flexible micro‐ and nanodevices plays a pivotal role in investigating stress‐enhanced performances and underlying intrinsic mechanisms for two‐dimensional materials. This study presents the fabrication of single‐crystal flexible devices using monolayer MoS2 and its catalytic activities for the hydrogen evolution reaction under stress conditions. A metallic conductive layer was deposited on the photoresist surface via magnetron sputtering, overcoming the challenges associated with lithography on insulating substrates using electron beam lithography (EBL). The results demonstrate optimal etch patterns with a metal modification layer thickness of 10.97 nm. Leveraging this flexible device fabrication process, a single‐layer MoS2 single‐nanosheet flexible micro/nano device was developed and subsequently strain‐modulated (stretched along the zigzag lattice direction with the armchair lattice direction as the axis). A significant enhancement is observed in the electrocatalytic hydrogen evolution performance as the strain increases from 0 % to 0.40 %. Notably, the onset overpotential decreased from 155.6 to 95.7 mV, and the Tafel slope decreased from 175.3 to 98.6 mV dec−1. This study provides new insights into the design and performance of strain devices for two‐dimensional (2D) monocrystalline/polycrystalline materials.
New Twists in the Chemistry of Thioureas: 1,3‐Thiazolidines as a Vector of Sustainability
Authors: Canudo‐Barreras Guillermo , Herrera Raquel P. , Concepción Gimeno M. 
Published: July 2024

AbstractThis study introduces a sustainable and pioneering cascade synthesis of 1,3‐thiazolidine derivatives under eco‐friendly conditions. The methodology transcends traditional approaches yielding complex novel compounds with unique N,S‐heterocyclic structures. By operating at room temperature, utilizing green solvents, and minimizing excess of reactants, this procedure offers an innovative pathway for sustainable chemical development. Notably, this method not only prioritizes sustainability but also delivers high‐purity products with exceptional yields. The simplicity of the process, requiring only a simple filtration and featuring short reaction times, underscores its efficiency and utility.
Why Are Some Pnictogen(III) Pincer Complexes Planar and Others Pyramidal?
Authors: Hannah Tyler J. , Kirsch Tamina Z. , Chitnis Saurabh S. 
Published: July 2024

AbstractGeometrically‐constrained pnictogen pincer complexes have emerged in recent years as platforms for unique stoichiometric and catalytic chemical transformations. These complexes feature dynamic conformations ranging from fully planar at the pnictogen centre to distorted‐pyramidal geometries, as well as variation between phases. Although the valued reactivity of pnictogen pincer complexes is ascribed to their geometries, there is no unified model to explain the observed conformational outcomes across different ligands and pnictogen centres. Here we propose such a model through computational analysis of more than 1300 structures across 64 complexes (16 ligands and 4 heavy pnictogens), explaining the experimental observations and making new predictions. By looking at signatures of bond stability (bond lengths, Wiberg bond indices) and delocalization (NPA charges, Hirshfeld charges), our framework posits a pnictogen‐based σ‐bonding effect that favours pyramidalization and exists in competition with a ligand‐based π‐bonding effect that favours planarity. Variations in structure as a function of pnictogen identity, ligand tethering, electronics, and aromaticity can be reconciled with reference to a balance between these two opposing forces. Careful consideration of the σ/π‐bonding effects may aid in the rational design of future pnictogen pincer complexes with predictable geometries and reactivities.
Structural Investigations of Cargo Molecules Inside Icosahedrally Symmetric Encapsulin by VUVCD Spectroscopic Measurements
Authors: Kumamoto Shiori , Yamamoto Akima , Shiratsuchi Yu , Matsuo Koichi , Higashiura Akifumi , Hira Daisuke 
Published: July 2024

ABSTRACTProkaryotes organize intracellular compartments with protein‐based organelles called encapsulins. Encapsulins with icosahedral symmetry can encapsulate specific cargo proteins mediated by targeting peptides or encapsulation‐mediating domains. Encapsulins have been used in eukaryotic cells for bioengineering, vaccine development, and nanoparticle alignment. Their versatility makes them attractive for research; however, detailed structural information on encapsulins is crucial for further applied research. However, cargo proteins are randomly oriented inside the icosahedral encapsulins. The random orientation of cargo proteins presents a challenge for structural analysis that relies on averaging processes such as x‐ray crystallography and cryo‐electron microscopy (cryo‐EM) single‐particle imaging. Therefore, we aimed to accurately estimate the secondary structure content and elucidate the structure of cargo proteins inside the particle by measuring the circular dichroism (CD) spectra using vacuum ultraviolet circular dichroism (VUVCD) spectroscopy. Thus, the structure of the cargo protein inside encapsulin was evaluated. This approach could potentially set a standard for evaluating cargo proteins inside particles in future applied research on encapsulins.
Exploring innovative strategies for precipitation extent enhancement in a downscaled Bayer process tank
Authors: Bakhtom Abbas , Ghasemzade Bariki Saeed , Movahedirad Salman 
Published: July 2024

AbstractThe Bayer process is a cornerstone of alumina production, and its precipitation stage holds the key to both efficiency and product quality. In this study, we embarked on a comprehensive exploration of strategies to enhance the precipitation extent of aluminium hydroxide, a pivotal step in the Bayer process. Utilizing a newly constructed reactor, along with experiments using reactors in series, we rigorously experimented with various factors, including the addition of hydrogen peroxide (H2O2) as an enhancer, seed activation methods, the integration of a hydrocyclone within the processing unit, the application of a magnetic field, and the injection of supersaturated liquor midway through the process. These diverse strategies were systematically assessed to decipher their individual and synergistic effects on precipitation extent. Our research aims to uncover the optimal conditions for maximizing alumina precipitation while maintaining product quality and seed particle stability. By offering new insights and practical solutions, this study contributes to the ongoing advancement of alumina production within the Bayer process.
Coherent Addressing of Single Molecular Electron Spin Qubits
Authors: Du Xiya , Zhou Aimei , Sun Lei 
Published: July 2024

AbstractWith rational designability, versatile tunability, and quantum coherence, molecular electron spin qubits could offer new opportunities for quantum information science, enabling simplified implementation of quantum algorithms and chemical‐specific quantum sensing. The development of these transformative technologies relies on coherent addressing of single molecular electron spin qubits with high initialization, manipulation, and readout fidelities. This is unfeasible to conventional electron spin resonance spectroscopy, which is widely used for coherent addressing of ensemble electron spins, due to its low initialization efficiency and readout sensitivity. Taking advantage of single spin detectability of single‐molecule spectroscopy, scanning tunneling microscopy, atomic force microscopy, and quantum metrology, several strategies have been developed to empower electron spin resonance spectroscopy with single qubit addressability. In this Emerging Topic, we introduce principles and technical implementation of strategies for coherent addressing of single molecular electron spin qubits, discuss their potential applicability in quantum technologies, and point out their challenges in terms of scalability, molecular design, and/or decoherence suppression. We discuss future directions to overcome these challenges and to improve single qubit addressing technologies, which will facilitate the advancement of molecular quantum information science.