bluuebunny/crossref_metadata_2025_split huggingface dataset:
Highly Reversible Solid‐State Lithium‐Oxygen Batteries by Size‐Matching Between Fe‐Fe Cluster and Li2‐xO2
Authors: Song Yajie , Kong Fanpeng , Sun Xue , Liu Qingsong , Li Xudong , Ren Liping , Xie Ying , Shen Yanbin , Wang Jiajun 
Published: December 2022

AbstractSolid‐state lithium‐oxygen batteries (SSLOBs) offer high energy density with enhanced safety. However, the challenge of energy loss induced by the high polarization of the solid‐state air electrode has become a major bottleneck for its further development. Here, a homonuclear Fe‐Fe catalyst (Fe2‐N‐C) matched to reactants (Li2‐xO2, 0 ≤ x ≤ 2) size to alleviate the redox polarization in solid‐state electrodes is designed. Atomically resolved transmission electron microscopy reveals that the spatial size of Fe‐Fe clusters (1.5–2 Å) is commensurate with Li2‐xO2 (1.2–2.2 Å), which can overcome the challenges associated with catalyst/reactant size mismatch. In‐depth theoretical analyses show that orbital coupling and spin state jumping between Fe‐Fe sites allows the Fe centers to exhibit d‐orbital delocalization and high electronic spin states. These features enhance the activation of paramagnetic oxygen species, optimize the binding strength to LiO2 and reduce the charge/discharge voltage gap. Meanwhile, the size‐matching effect induces the ductile growth of the discharge product into a highly reversible film‐like morphology. The Fe2‐N‐C cathode with low overpotential exhibits significantly improved round‐trip efficiency (84.9%). The concept of this work opens up new opportunities for designing high‐performance SSLOBs.
Room Temperature Incorporation of Arsenic Atoms into the Germanium (001) Surface**
Authors: Hofmann Emily V. S. , Stock Taylor J. Z. , Warschkow Oliver , Conybeare Rebecca , Curson Neil J. , Schofield Steven R. 
Published: December 2022

AbstractGermanium has emerged as an exceptionally promising material for spintronics and quantum information applications, with significant fundamental advantages over silicon. However, efforts to create atomic‐scale devices using donor atoms as qubits have largely focused on phosphorus in silicon. Positioning phosphorus in silicon with atomic‐scale precision requires a thermal incorporation anneal, but the low success rate for this step has been shown to be a fundamental limitation prohibiting the scale‐up to large‐scale devices. Here, we present a comprehensive study of arsine (AsH3) on the germanium (001) surface. We show that, unlike any previously studied dopant precursor on silicon or germanium, arsenic atoms fully incorporate into substitutional surface lattice sites at room temperature. Our results pave the way for the next generation of atomic‐scale donor devices combining the superior electronic properties of germanium with the enhanced properties of arsine/germanium chemistry that promises scale‐up to large numbers of deterministically placed qubits.
Didepside Formation by the Nonreducing Polyketide Synthase Preu6 of Preussia isomera Requires Interaction of Starter Acyl Transferase and Thioesterase Domains
Authors: Liu Qingpei , Zhang Dan , Gao Shuaibiao , Cai Xianhua , Yao Ming , Xu Yao , Gong Yifu , Zheng Ke , Mao Yigui , Yang Liyan , Yang Dengfeng , Molnár István , Yang Xiaolong 
Published: December 2022

AbstractOrsellinic acid (OA) derivatives are produced by filamentous fungi using nonreducing polyketide synthases (nrPKSs). The chain‐releasing thioesterase (TE) domains of such nrPKSs were proposed to also catalyze dimerization to yield didepsides, such as lecanoric acid. Here, we use combinatorial domain exchanges, domain dissections and reconstitutions to reveal that the TE domain of the lecanoric acid synthase Preu6 of Preussia isomera must collaborate with the starter acyl transferase (SAT) domain from the same nrPKS. We show that artificial SAT‐TE fusion proteins are highly effective catalysts and reprogram the ketide homologation chassis to form didepsides. We also demonstrate that dissected SAT and TE domains of Preu6 physically interact, and SAT and TE domains of OA‐synthesizing nrPKSs may co‐evolve. Our work highlights an unexpected domain–domain interaction in nrPKSs that must be considered for the combinatorial biosynthesis of unnatural didepsides, depsidones, and diphenyl ethers.
Constructing Mechanical Shuttles in a Three‐dimensional (3D) Porous Architecture for Selective Transport of Lithium Ions
Authors: Ruan Xianghui , Zhang Cheng , Zhu Yuzhang , Cai Fuli , Yang Yajie , Feng Jiahui , Ma Xujiao , Zheng Yue , Li Huanhuan , Yuan Ye , Zhu Guangshan 
Published: December 2022

AbstractLithium (Li) extraction from brines is a major barrier to the sustainable development of batteries and alloys; however, current separation technology suffers from a trade‐off between ion selectivity and permeability. Herein, a crown ether mechanically interlocked 3D porous organic framework (Crown‐POF) was prepared as the porous filler of thin‐film nanocomposite membranes. Crown‐POF with penta‐coordinated (four Ocrown atoms and one Ntert‐amine atom) adsorption sites enables a special recognition for Li+ ion. Moreover, the four Ntert‐amine atoms on each POF branch facilitate the flipping motion of Li+ ion along the skeletal thread, while retaining the specified binding pattern. Accordingly, the crown ether interlocked POF network displays an ultrafast ion transfer rate, over 10 times that of the conventional porous materials. Notably, the nanocomposite membrane gives high speed and selectivity for Li+ ion transport as compared with other porous solid‐based mixed‐matrix membranes.
Increased Surface Density of States at the Fermi Level for Electron Transport Across Single‐Molecule Junctions
Authors: Gu Mong‐Wen , Lai Chih‐Ta , Ni I‐Chih , Wu Chih‐I , Chen Chun‐hsien 
Published: December 2022

AbstractFermi's golden rule, a remarkable concept for the transition probability involving continuous states, is applicable to the interfacial electron‐transporting efficiency via correlation with the surface density of states (SDOS). Yet, this concept has not been reported to tailor single‐molecule junctions where gold is an overwhelmingly popular electrode material due to its superior amenability in regenerating molecular junctions. At the Fermi level, however, the SDOS of gold is small due to its fully filled d‐shell. To increase the electron‐transport efficiency, herein, gold electrodes are modified by a monolayer of platinum or palladium that bears partially filled d‐shells and exhibits significant SDOS at the Fermi energy. An increase by 2–30 fold is found for single‐molecule conductance of α,ω‐hexanes bridged via common headgroups. The improved junction conductance is attributed to the electrode self‐energy which involves a stronger coupling with the molecule and a larger SDOS participated by d‐electrons at the electrode‐molecule interfaces.
Cardiovascular disease risk factors in autistic adults: The impact of sleep quality and antipsychotic medication use
Authors: Bishop Lauren , Charlton Rebecca A. , McLean Kiley J. , McQuaid Goldie A. , Lee Nancy Raitano , Wallace Gregory L. 
Published: December 2022

AbstractApproximately 40% of American adults are affected by cardiovascular disease (CVD) risk factors (e.g., high blood pressure, high cholesterol, diabetes, and overweight or obesity), and risk among autistic adults may be even higher. Mechanisms underlying the high prevalence of CVD risk factors in autistic people may include known correlates of CVD risk factors in other groups, including high levels of perceived stress, poor sleep quality, and antipsychotic medication use. A sample of 545 autistic adults without intellectual disability aged 18+ were recruited through the Simons Foundation Powering Autism Research, Research Match. Multiple linear regression models examined the association between key independent variables (self‐reported perceived stress, sleep quality, and antipsychotic medication use) and CVD risk factors, controlling for demographic variables (age, sex assigned at birth, race, low‐income status, autistic traits). Overall, 73.2% of autistic adults in our sample had an overweight/obesity classification, 45.3% had high cholesterol, 39.4% had high blood pressure, and 10.3% had diabetes. Older age, male sex assigned at birth, and poorer sleep quality were associated with a higher number of CVD risk factors. Using antipsychotic medications was associated with an increased likelihood of having diabetes. Poorer sleep quality was associated with an increased likelihood of having an overweight/obesity classification. Self‐reported CVD risk factors are highly prevalent among autistic adults. Both improving sleep quality and closely monitoring CVD risk factors among autistic adults who use antipsychotic medications have the potential to reduce risk for CVD.
Conjugated Azo Compounds as Active Materials for Rechargeable Sodium‐Metal Batteries with High‐Rate Performance
Authors: Wang Jiawen , Tong Yifan , Huang Weiwei , Zhang Qichun 
Published: December 2022

AbstractOrganic electrode materials have gained growing attention in the field of sodium‐metal batteries due to their rich reserves, flexibility, and environmental friendliness. However, organic small molecules suffer from poor stability in the electrolyte leading to the decay of battery capacity and reduced cycle life. To address these issues, we report a linear polymer p‐PADA with N=N and C=N as active centers. Its highly‐conjugated and polymerized structure endows the p‐PADA electrode stability, faster reaction kinetics, and exceptional rate performance. When the current density reaches 5 A g−1, p‐PADA still exhibits a specific capacity of 313 mAh g−1 after 1000 cycles. This work demonstrates that polymerization is an effective method to enhance the electrochemical properties of organic materials.
PEGASE Program: Identification of babies in the child protection system at risk of developmental delays or disorders and the implementation of a ‘supra‐optimal’ care pathway
Authors: Toussaint Emmanuelle , Rousseau Daniel 
Published: December 2022

AbstractThe importance of the first three years of life for children's development and the consequences for their general health in adulthood have been widely documented in the international literature, including the benefits of early identification and intervention programs. Additionally, convergent research has highlighted wide‐ranging negative trajectories attributable to both the short and long‐term consequences of abuse and neglect and their neurobiological impact on health and development. However, formal identification processes and the use of standardised screening tools in child protection remain relatively rare despite the potential societal impact of child maltreatment in terms of public and economic health. Moreover, delays between the initial identification of mental health problems and health and developmental disorders, and the introduction of appropriate interventions persist. Abused and neglected infants risk an exacerbation of the consequences of early maltreatment due to insufficient access to prompt assessment and treatment, including appropriate responses to their health needs.The aim of this article is to present the PEGASE program, an innovative French program for very young children in care, which is modelled on the care of premature babies. By setting up an early care pathway, it aims to ensure adequate medical follow‐up – both somatic and psychiatric – through standardised examination and tailored interventions in order to limit the adverse health and developmental consequences of abuse. The presentation of the PEGASE program is supplemented by a case study.
Color‐blind and racially suppressive discourses on German‐speaking Twitter: A mixed method analysis of the Hanau White nationalist shootings
Authors: Windel Friederike , Than Nga , Perkins Krystal M. , Rodriguez Maria Y. 
Published: December 2022

AbstractThis study examined German‐speaking Twitter users' reckoning with racism in response to the right‐wing extremist shootings that targeted ethnic minorities in Hanau, Germany. We employed a mixed‐methods analysis combining Structural Topic Modelling (STM) and discourse analysis. We used STM to identify broad topic patterns and focused on the topics involving the racialized commentary the German‐speaking public offered in the aftermath of Hanau. The STM analysis resulted in 50 topics; among these conversations, racism in German society and racism: threats and fears were among the top 10 topics. In total, 36.8% of the 50 topics in the first month of the shootings were racism‐related discussions but the majority of these discussions did not describe the Hanau shootings as racially motivated. We conducted a discourse analysis to capture a more fine‐grained understanding of the users' racialized conversations, focusing specifically on the discursive contexts in which racially suppressive discourses were used and taking place. We identified three racially suppressive discourses, including the explanation that the shootings/shooter was mentally ill, might be racially motivated, and a product of extremist groups. This study uncovered multifaceted public conversations in the aftermath of Hanau and offered interpretations of large‐scale conversations that reckoned with racism on German‐speaking Twitter.
Rheology and Hydrodynamics of Iron Ore Mineral Pulps during a Bioleaching Process in a Continuous Stirred‐Tank Reactor
Authors: Ramírez-Torres Luis Antonio , Medina-Torres Luis , Calderas Fausto , Núñez-Ramírez Diola Marina , Manero Octavio 
Published: December 2022

AbstractThe rheological response and the computational hydrodynamic continuous stirred‐tank behavior were analyzed to increase the understanding of the bioleaching process in mineral pulps. The rheological properties of the mineral pulps showed that a smaller particle size increases the magnitude of the rheological parameters, shortens the bioleaching process time, and, indirectly, increases the concentration of bacteria in the medium, thus augmenting the gel strength. The bioreactor hydrodynamics results revealed that the best dual‐impeller configuration corresponds to a Rushton (top)/Maxflo (bottom) configuration, generating power savings of ∼9 %. Finally, when analyzing apparent viscosity maps, velocity fields, and streamlines at different stirring speeds, enhanced hydrodynamic conditions were observed at 400 rpm.
Thermodynamic topology optimization for sequential additive manufacturing including structural self‐weight
Authors: Kick Miriam , Jantos Dustin R. , Junker Philipp 
Published: December 2022

AbstractTopology optimization and additive manufacturing complement one another where the first one results in possibly complex structures, and the second one allows for manufacturing of those. For computing optimized components that also fit to the manufacturing limits, the building processes need to be accounted for already during the optimization process. A special characteristic of the additive manufacturing process is the step‐by‐step manufacturing. Herein, constructing large‐scale structures, as for example buildings or bridges, by assembling pre‐produced segments can also be considered as additive manufacturing. Especially, a design which also carries the manufacturing or assembling machine, as for example cranes or robots, on different positions during manufacturing is of interest. Therefore, we extend the established thermodynamic topology optimization for a sequential optimization process which considers changing manufacturing loads under structural self‐weight.
Confidence sequences with composite likelihoods
Authors: Pace Luigi , Salvan Alessandra , Sartori Nicola 
Published: December 2022

AbstractIn dominated parametric statistical models, confidence sequences provide conservatively valid frequentist inference directly from a likelihood ratio. They ensure a specific mode of replicability when inference is performed on accumulating data: inferential conclusions that are compatible with a guaranteed probability when the sample is enlarged, in the form of overlapping confidence regions. Here we consider both Robbins' mixture confidence sequences and running maximum likelihood confidence sequences recently considered by Wasserman, Ramdas, and Balakrishnan. We compare through simulation the replicability properties of the two kinds of confidence sequences, evaluating, along a prospected enlargement of the sample, the frequency of incompatible estimation intervals and the frequency of failure of simultaneous coverage of the true parameter value. Moreover, we propose a shortcut to extend the application of mixture confidence sequences to pseudo‐likelihoods, in particular to composite likelihood. The main assumption required is that normal asymptotic theory offers a good approximation to the density of the maximizer of the pseudo‐likelihood. When inference is about a scalar parameter of interest, the computation of the proposed sequence of confidence intervals is straightforward. The method is illustrated by an example with replicability properties evaluated through simulation.
Antisite Defects and Chemical Expansion in Low‐damping, High‐magnetization Yttrium Iron Garnet Films
Authors: Santiso Jose , García Carlos , Romanque Cristian , Henry Loïc , Bernier Nicolas , Bagués Núria , Caicedo José Manuel , Valvidares Manuel , Sandiumenge Felip 
Published: December 2022

AbstractYttrium iron garnet is widely investigated for its suitability in applications ranging from magneto‐optical and microwave devices to magnonics. However, in the few‐nanometer thickness range, epitaxial films exhibit a strong variability in magnetic behavior that hinders their implementation in technological devices. Here, direct visualization and spectroscopy of the atomic structure of a nominally stoichiometric thin film, exhibiting a small damping factor of 3.0 ⋅ 10−4, reveals the occurrence of Y‐excess octahedral antisite defects. The two‐magnon strength is very small, Γ0≈10−6 Oe, indicating a very low occurrence of scattering centers. Notably, the saturation magnetization, 4πMs=2.10 (±0.01) kOe, is higher than the bulk value, in consistency with the suppression of magnetic moment in the minority octahedral sublattice by the observed antisite defects. Analysis of elemental concentration profiles across the substrate‐film interface suggests that the Y‐excess is originated from unbalanced cationic interdiffusion during the early growth stages.
Expecting tasks to help or hurt subsequent cognitive performance: Variability, accuracy, and bias in forecasted after‐effects
Authors: Francis Zoë , Inzlicht Michael 
Published: December 2022

AbstractAfter‐effects on cognition—where a prior activity either benefits or hinders subsequent cognitive performance—are empirically inconsistent. Do people have insight into when their subjective energy and cognition will be helped or hurt by engaging in prior activities? Studies 1a and 1b (combined N  =  316) find that people expect more demanding and unenjoyable tasks to hinder their subsequent energy and cognitive performance, regardless of their willpower lay theory. Study 2 (N  =  167) examines the accuracy of these forecasts using a within‐subject design. Participants’ forecasts of their future subjective states did predict their actual experienced subjective states, but participants were not able to accurately forecast their subsequent maths performance. Additionally, they significantly overestimated the detrimental effects of demanding prior activities on both subjective state and performance. Study 3 (N  =  210) found that participants’ overestimation of detrimental after‐effects could result in unnecessary financial costs, suggesting these biased forecasts can have consequences.
Regulatory Risk Assessment of Pharmaceuticals in the Environment: Current Practice and Future Priorities
Authors: Oldenkamp Rik , Hamers Timo , Wilkinson John , Slootweg Jaap , Posthuma Leo 
Published: December 2022

Abstract
How can data on the occurrence of pharmaceuticals and personal care products (PPCPs) in the environment and the quality of ecosystems exposed to PPCPs be used to determine whether current regulatory risk assessment schemes are effective? This is one of 20 “big questions” concerning PPCPs in the environment posed in a landmark review paper in 2012. Ten years later, we review the developments around this question, focusing on the first P in PPCPs, that is, pharmaceuticals, or more specifically the active ingredients included in them (active pharmaceutical ingredients, APIs). We illustrate how extensive data on both the occurrence of APIs and the ecotoxicological sensitivity of aquatic species to them can be used in a retrospective risk assessment. In the Netherlands, current regulatory risk assessment schemes offer insufficient protection against direct ecotoxicological effects from APIs: the toxic pressure exerted by the 39 APIs included in our study exceeds the policy-related protective threshold of 0.05 (the “95%-protection level”) in at least 13% of sampled surface waters. In general, anti-inflammatory and antirheumatic products (e.g., diclofenac, ibuprofen) contributed most to the overall toxic pressure, followed by sex hormones and modulators of the genital system (e.g., ethinylestradiol) and psychoanaleptics (e.g., caffeine). We formulated three open questions for future research. The first relates to improving the availability and accessibility of good-quality ecotoxicity data on pharmaceuticals for the global scientific, regulatory, and general public. The second relates to the adaptation of regulatory risk assessment frameworks for developing regions of the world. The third relates to the integration of effect-based and ecological approaches into regulatory risk assessment practice. Environ Toxicol Chem 2024;43:611–622. © 2022 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
Moral Status and the Oversight of Research Involving Chimeric Animals
Authors: Marshall Patricia , Craig Kaitlynn P. , Hyun Insoo 
Published: December 2022

AbstractThe use of nonhuman animals in research has long been a source of bioethical and scientific debate. We consider the oversight and use of nonhuman animals in chimeric research. We conducted interviews with twelve members of embryonic stem cell research oversight committees, nine members of institutional animal care and use committees, and fourteen scientists involved in human–nonhuman‐animal chimeric research in different areas of the United States. Interviews addressed animal welfare and conceptual issues associated with moral status and humanization of nonhuman animals that contain human cells. Our findings suggest that concepts of enhanced moral status and consciousness are not very useful in human–nonhuman‐animal chimeric research in part because their meanings are not easily defined, which presents challenges to applying the concepts in research. Instead, scientists and oversight committee members we interviewed seemed to rely on standard assessments of changes in animal welfare when focusing on the ethics of human‐animal chimeric research.