bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Future of Material Scientists in an Age of Artificial Intelligence
Authors: Maqsood Ayman , Chen Chen , Jacobsson T. Jesper 
Published: March 2024

AbstractMaterial science has historically evolved in tandem with advancements in technologies for characterization, synthesis, and computation. Another type of technology to add to this mix is machine learning (ML) and artificial intelligence (AI). Now increasingly sophisticated AI‐models are seen that can solve progressively harder problems across a variety of fields. From a material science perspective, it is indisputable that machine learning and artificial intelligence offer a potent toolkit with the potential to substantially accelerate research efforts in areas such as the development and discovery of new functional materials. Less clear is how to best harness this development, what new skill sets will be required, and how it may affect established research practices. In this paper, those question are explored with respect to increasingly more sophisticated ML/AI‐approaches. To structure the discussion, a conceptual framework of an AI‐ladder is introduced. This AI‐ladder ranges from basic data‐fitting techniques to more advanced functionalities such as semi‐autonomous experimentation, experimental design, knowledge generation, hypothesis formulation, and the orchestration of specialized AI modules as stepping‐stones toward general artificial intelligence. This ladder metaphor provides a hierarchical framework for contemplating the opportunities, challenges, and evolving skill sets required to stay competitive in the age of artificial intelligence.
High Performance of Porous, Hierarchically Structured P2‐Na0.6Al0.11 − xNi0.22 − yFex + yMn0.66O2 Cathode Materials
Authors: Schmidt Marius , Mereacre Valeriu , Geßwein Holger , Bohn Nicole , Indris Sylvio , Binder Joachim R. 
Published: March 2024

AbstractSodium‐ion‐batteries (SIB) are a low‐cost alternative to currently used lithium‐ion batteries (LIB) but suffer from poor cycling stability. Spray drying provides porous, hierarchically structured particles of cathode active material (CAM) in large amounts, suitable for up‐scaling. Changing the chemical composition of the Na0.6Al0.11 − xNi0.22 − yFex + yMn0.66O2 layered oxides under identical synthesis conditions lead to differences in particle morphology, conductivities, sodium vacancy ordering, and phase transition, therefore influencing the electrochemical performance via several mechanisms. Here, a broad overview on these changes for samples with variable nickel and iron content is presented. With increasing iron content, the particle porosity is reduced and lower initial capacity is received for most cycling windows. Substituting half of the original Ni amount with Fe still leads to high capacities and improved cycling stability. The influence of Al as electrochemically inactive element becomes visible in stabilized cycling stability as well.
Review: Insights on Hard Carbon Materials for Sodium‐Ion Batteries (SIBs): Synthesis – Properties – Performance Relationships
Authors: Matei Ghimbeu Camélia , Beda Adrian , Réty Bénédicte , El Marouazi Hamza , Vizintin Alen , Tratnik Blaž , Simonin Loic , Michel Julie , Abou‐Rjeily John , Dominko Robert 
Published: March 2024

AbstractSodium‐ion batteries (SIBs) have attracted a significant amount of interest in the past decade as a credible alternative to the lithium‐ion batteries (LIBs) widely used today. The abundance of sodium, along with the potential utilization of electrode materials without critical elements in their composition, led to the intensification of research on SIBs. Hard carbon (HC), is identified as the most suitable negative electrode for SIBs. It can be obtained by pyrolysis of eco‐friendly and renewable precursors, such as biomasses, biopolymers or synthetic polymers. Distinct HC properties can be obtained by tuning the precursors and the synthesis conditions, with a direct impact on the performance of SIBs. In this work, an in‐depth overview of how the synthesis parameters of HC affect their properties (porosity, structure, morphology, surface chemistry, and defects) is provided. Several synthesis‐property relationships are established based on a database created using extensive literature data. Moreover, HC properties are correlated with the electrochemical performance (initial Coulombic efficiency (iCE) and reversible capacity) vs. Na, in half‐cells. The Na‐ion storage mechanisms and solid electrolyte interphase (SEI) formation are discussed along with the HC performance in full‐cell devices, as well as the SIB prototypes and a short history of SIBs enterprises.
Electronegativity Matching of Asymmetrically Coordinated Single‐Atom Catalysts for High‐Performance Lithium–Sulfur Batteries
Authors: Cao Fengliang , Zhang Xinke , Jin Zhihan , Zhang Jiuyue , Tian Zhenyu , Kong Debin , Li Yanpeng , Li Yutong , Zhi Linjie 
Published: March 2024

AbstractAsymmetrically coordinated single‐atom catalysts are attractive for the implementation of high‐performance lithium–sulfur (Li─S) batteries. However, the design principle of the asymmetric coordination that can efficiently promote bidirectional conversion of polysulfides has not been fully realized. Herein, a series of Co─N3X1 (X refers to F, O, Cl, S, or P) configurations are established, and theoretically unravel that the relative electronegativity value (REV) can be used as an index parameter for characterizing the catalytic activity. By virtue of enhanced chemical affinity with sulfur species and lowered Li2S decomposition, chlorine‐atom‐constructed asymmetric configurations with an optimal REV exhibit stronger catalytic effect to inhibit shuttling. Such a REV‐related catalytic effect is termed as REV effect. Following this principle, a novel single‐atom catalyst with dominated Co─N3Cl1 configuration is successfully synthesized through an inside‐out thermal reaction strategy and used as a modified layer on the cathode‐side separator. Interestingly, the assembled Li─S batteries exhibit quite high rate capacity (804.3 mAh g−1 at 5.0 C), durable cyclability (0.023% capacity decay per cycle), and competitive areal capacity (7.0 mAh cm−2 under 7.5 mg cm−2 sulfur loading and lean electrolyte). The guideline provided in this work gives impetus to the pursuit of highly efficient single‐atom catalysts for practical Li─S batteries.
Indolocarbazole Derivatives for Highly Efficient Organic Light‐Emitting Diodes
Authors: Patil Vilas Venunath , Hong Wan Pyo , Lee Jun Yeob 
Published: March 2024

AbstractSince the discovery of the organic light‐emitting diode (OLED), scientists worldwide have dedicated extensive efforts to enhance the efficiency and reliability of devices, striving for superior performance. Various molecular structures have undergone structural modifications to assess their suitability in achieving the desired outcomes. This review focuses on indolo[3,2,1‐jk]carbazole (ICz), a building block that has garnered considerable attention within the OLED community. The rigid and fused ICz core induces a multiresonance effect through an alternating distribution of frontier molecular orbitals. Notably, ICz‐based thermally activated delayed fluorescence emitters exhibit a full width at half maximum below 20 nm, ensuring high color purity, and boast an external quantum efficiency above 30%, comparable to state‐of‐the‐art narrow‐emitting boron–nitrogen‐type materials. Furthermore, the ICz core is a building block in host and metal complexes, enhancing stability, efficiency, and color purity. Consequently, the ICz core is promising as a central component in host and emitters, improving OLED device performance. This review aims to succinctly summarize studies on ICz‐based organic materials within the OLED field, offering insights into future perspectives regarding developing and applying ICz‐derived organic compounds.
A Route to High Thermoelectric Performance: Solution‐Based Control of Microstructure and Composition in Ag2Se
Authors: Kleinhanns Tobias , Milillo Francesco , Calcabrini Mariano , Fiedler Christine , Horta Sharona , Balazs Daniel , Strumolo Marissa J. , Hasler Roger , Llorca Jordi , Tkadletz Michael , Brutchey Richard L. , Ibáñez Maria 
Published: March 2024

AbstractThermoelectric materials convert heat into electricity, with a broad range of applications near room temperature (RT). However, the library of RT high‐performance materials is limited. Traditional high‐temperature synthetic methods constrain the range of materials achievable, hindering the ability to surpass crystal structure limitations and engineer defects. Here, a solution‐based synthetic approach is introduced, enabling RT synthesis of powders and exploration of densification at lower temperatures to influence the material's microstructure. The approach is exemplified by Ag2Se, an n‐type alternative to bismuth telluride. It is demonstrated that the concentration of Ag interstitials, grain boundaries, and dislocations are directly correlated to the sintering temperature, and achieve a figure of merit of 1.1 from RT to 100 °C after optimization. Moreover, insights into and resolve Ag2Se's challenges are provided, including stoichiometry issues leading to irreproducible performances. This work highlights the potential of RT solution synthesis in expanding the repertoire of high‐performance thermoelectric materials for practical applications.
Who is willing to pay a premium for leafy greens produced by indoor agriculture? A comparative choice experiment with US consumers
Authors: Seong Joseph , Valle De Souza Simone , Athnos April , Peterson H. Christopher 
Published: March 2024

AbstractIndoor agriculture (IA) presents a pathway to producing leafy greens more sustainably by strictly controlling the growing environment, increasing the efficiency of water and land resources use, reducing pesticide application, and enhancing quality characteristics. However, the commercial success of adopting this production method depends on the technology's widespread consumer acceptance paired with a price premium for the improved quality it provides. This paper characterizes American consumer preferences for leafy greens, reports a positive WTP for leafy green attributes, and estimates how consumer attitudes toward IA affect their leafy green choices. The findings are drawn from an online survey of over 2000 US leafy green consumers conducted in 2021. The respondents faced a hypothetical discrete choice experiment (DCE) designed to simulate purchasing leafy green produce. The alternatives presented in the DCE varied over production systems (IA, field farming, or greenhouses) and quality levels (taste, freshness, nutrient level, and food safety). Estimates identify significant preference heterogeneity for leafy green attributes and facilitate classifying consumers into three preference‐based groups: “Quality Seekers,” “Price Conscious,” and “Focused Practicals.” Preference variation is significantly greater for production methods than quality characteristics, indicating nascent production method preferences. Results suggest most US consumers view IA positively; however, WTP estimates vary significantly between consumer segments [EconLit Citations: D12, D13].
Humans (Homo sapiens) but not baboons (Papio papio) demonstrate crossmodal pitch‐luminance correspondence
Authors: Margiotoudi Konstantina , Fagot Joel , Meguerditchian Adrien , Dautriche Isabelle 
Published: March 2024

AbstractHumans spontaneously and consistently map information coming from different sensory modalities. Surprisingly, the phylogenetic origin of such cross‐modal correspondences has been under‐investigated. A notable exception is the study of Ludwig et al. (Visuoauditory mappings between high luminance and high pitch are shared by chimpanzees [Pan troglodytes] and humans. Proceedings of the National Academy of Sciences, 108(51), 20661–20665) which reports that both humans and chimpanzees spontaneously map high‐pitched sounds with bright objects and low‐pitched sounds with dark objects. Our pre‐registered study aimed to directly replicate this research on both humans and baboons (Papio papio), an old world monkey which is more phylogenetically distant from humans than chimpanzees. Following Ludwig et al. participants were presented with a visual classification task where they had to sort black and white square (low and high luminance), while background sounds (low or high‐pitched tones) were playing. Whereas we replicated the finding that humans' performance on the visual task was affected by congruency between sound and luminance of the target, we did not find any of those effects on baboons' performance. These results question the presence of a shared cross‐modal pitch‐luminance mapping in other nonhuman primates.
Food insecurity: Discrepancy within Australian couple households
Authors: Fry Jane M. , Temple Jeromey B. 
Published: March 2024

AbstractFood security remains a global public health priority but there may be bias in the prevalence of household food insecurity, depending upon who answers the questions. Using a cross‐section from the Household, Income and Labour Dynamics in Australia (HILDA) Survey, we analysed components of food insecurity reported separately by both partners in 718 households, allowing examination of discrepancies among couples. We modelled discrepancy in reports of food insecurity on 8 items using binary logit models for each question and a binomial regression for the number of questions on which there was discrepancy. Among couples who differed on an item, (conditional) discrepancy rates ranged from 71.75% to 85.86%. Females were more likely than males to report food insecurity on most items. Key characteristics associated with discrepancy were female's and male's age, female's education, being born in Australia, renting and male's employment. Male's age and birthplace were associated with discrepancy on more items while male's higher education and being a homeowner were associated with discrepancy on fewer items. Among couples who differed in responses, females were more likely to report food insecurity if they were older or had a disability, if their male partner was younger or had no disability, or if either person had more education than high school. The prevalence of food insecurity among couple households may be underestimated by 7.4 percentage points due to discrepancies in reporting. Discrepancies can reduce the accuracy of measures of food insecurity, impeding the targeting of responses, and lead to a less efficient allocation of resources to combat food insecurity.
The ‘onion skin’ sign of a low‐grade appendiceal mucinous neoplasm: An incidental finding during early pregnancy assessment
Authors: Fourie Hanine , Al Memar Maya , Tuomey Maeve , Stalder Catriona , Ziprin Paul , Bourne Tom 
Published: March 2024

AbstractA low‐grade appendiceal mucinous neoplasm (LAMN) is a cystic dilatation of the appendix resulting from the accumulation of mucinous secretions caused by a luminal obstruction. Although usually benign, pseudomyxoma peritonei may occur in the event of rupture, and 10% of cases may be secondary to appendiceal cystadenocarcinoma. A LAMN is both more common and more likely to have a malignant association in women, making it an entity with which practitioners of gynaecological ultrasound should be familiar. Although not the primary aim, early pregnancy ultrasound assessments can offer the diagnostic opportunity to identify pelvic pathology. A LAMN can be identified on ultrasonography by visualisation of an adnexal mass separate to the ovary, which due to the layers of secretions has a distinctive appearance previously likened to ‘onion‐skin’ or ‘whipped‐cream’. Here, we describe an incidental finding of a LAMN during an early pregnancy assessment. Practitioners of early pregnancy ultrasound should be familiar with the characteristic morphology of this rare but important finding.
Splenic injury caused by cardiopulmonary resuscitation in a full stomach with hematoma after hemorrhagic shock due to bleeding duodenal ulcer: A case report
Authors: Fujimori Daisuke , Koyama Tomohide , Ooki Satomi , Ito Masaaki , Yoshiike Yasutaka , Nakamura Satoshi , Yoshida Ryuhei , Sakamoto So , Ito Chikao , Kasuya Miyuki , Oe Kyoji , Takahashi Isao 
Published: March 2024

AbstractBackgroundCardiopulmonary resuscitation is essential for cardiopulmonary arrest, but complications from chest compressions warrant monitoring. Although rib and sternal fractures are common, abdominal injuries are rare, and splenic injuries are much rarer.Case PresentationA 74‐year‐old man was admitted to the emergency room with a hemorrhagic duodenal ulcer. During hospitalization, the patient went into cardiopulmonary arrest due to hemorrhagic shock. Spontaneous circulation returned after 7 min of cardiopulmonary resuscitation. He underwent transcatheter arterial embolization to stop the bleeding from the duodenal ulcer. The next day, a close examination of the patient's progressive anemia revealed splenic injury; transcatheter arterial embolization was performed to save his life.ConclusionIt is important to consider the complication of splenic injury in patients with cardiopulmonary arrest who have undergone appropriate cardiopulmonary resuscitation. A possible mechanism—especially in patients with a full stomach—is the squeezing of the spleen by the diaphragm, abdominal wall, and stomach.
Proximity Effects on the Reactivity of a Nonheme Iron (IV) Oxo Complex in C−H Oxidation
Authors: Fagnano Alessandro , Frateloreto Federico , Paoloni Roberta , Sappino Carla , Lanzalunga Osvaldo , Costas Miquel , Di Stefano Stefano , Olivo Giorgio 
Published: March 2024

AbstractPrecise control of substrate positioning and orientation (its proximity to the reactive unit) is often invoked to rationalize the superior enzymatic reaction rates and selectivities when compared to synthetic models. Artificial nonheme iron (IV) oxo (Fe(IV)=O) complexes react with C(sp3)−H bonds via a biomimetic Hydrogen Atom Transfer/Hydroxyl Rebound mechanism, but rates, site‐selectivity and even hydroxyl rebound efficiency (ligand rebound versus substrate radical diffusion) are smaller than in oxygenases. Herein, we quantitatively analyze how substrate binding modulates nonheme Fe(IV)=O reactivity by comparing rates and outcomes of C−H oxidation by a pair of Fe(IV)=O complexes that share the same first coordination sphere but only one contains a crown ether receptor that recognizes the substrate. Substrate binding makes the reaction intramolecular, exhibiting Michaelis–Menten kinetics and increased reaction rates. In addition, C−H oxidation occurs with high site selectivity for remote sites. Analysis of Effective Molarity reveals that the system operates at its maximal theoretical capability for the oxidation of these remote sites. Remarkably, substrate positioning also affects Hydroxyl Rebound, whose efficiency only increases on the sites placed in proximity by recognition. Overall, these observations provide evidence that supramolecular control of substrate positioning can effectively modulate the reactivity of oxygenases and its models.
The Influence of Light‐Generated Radicals for Highly Efficient Solar‐Thermal Conversion in an Ultra‐Stable 2D Metal‐Organic Assembly
Authors: Lan Wenlong , Gou Xiaoshuang , Wu Yuewei , Liu Ning , Lu Lele , Cheng Peng , Shi Wei 
Published: March 2024

AbstractSolar‐thermal water evaporation is a promising strategy for clean water production, which needs the development of solar‐thermal conversion materials with both high efficiency and high stability. Herein, we reported an ultra‐stable cobalt(II)‐organic assembly NKU‐123 with light‐generated radicals, exhibiting superior photothermal conversion efficiency and high stability. Under the irradiation of 808 nm light, the temperature of NKU‐123 rapidly increases from 25.5 to 215.1 °C in 6 seconds. The solar water evaporator based on NKU‐123 achieves a high solar‐thermal water evaporation rate of 1.442 and 1.299 kg m−2 h−1 under 1‐sun irradiation with a water evaporation efficiency of 97.8 and 87.9 % for pure water and seawater, respectively. A detailed mechanism study revealed that the formation of light‐generated radicals leads to an increase of spin density of NKU‐123 for enhancing the photothermal effect, which provides insights into the design of highly efficient photothermal materials.
Unusual Stabilisation of Remarkably Bent Tetra‐Cationic Tetra‐radical Intermolecular Fe(III) μ‐Oxo Tetranuclear Complexes
Authors: Sarkar Sabyasachi , Tiwari Rupesh Kumar , Samanta Deepannita , Guchhait Tapas , Sañudo E. Carolina , Rajaraman Gopalan , Rath Sankar Prasad 
Published: March 2024

AbstractA hitherto unknown series of air stable, π‐conjugated, remarkably bent tetra‐cation tetra‐radical intermolecular Fe(III) μ‐oxo tetranuclear complex, isolated from the dication diradical diiron(III) porphyrin dimers, has been synthesised and spectroscopically characterised along with single crystal X‐ray structure determination of two such molecules. These species facilitate long‐range charge/radical delocalisation through the bridge across the entire tetranuclear unit manifesting an unusually intense NIR band. Assorted spin states of Fe(III) centres are stabilised within these unique tetranuclear frameworks: terminal six‐coordinate iron centres stabilise the admixed intermediate spin states while the central five‐coordinate iron centres stabilise the high‐spin states. Variable temperature magnetic susceptibility measurements indicated strong antiferromagnetic coupling for the Fe(III)−O−Fe(III) unit while the exchange interactions between the Fe centres and the porphyrin π‐cation radicals are weaker as supported both by magnetic data and DFT calculations. The nature of orbital overlap between the SOMOs of Fe(III) and π* orbital of the porphyrin was found to rationalise the observed exchange coupling, establishing such a complex magnetic exchange in this tetranuclear model with a significant bioinorganic relevance.
How to Deal with Charge in the Ranking of Lewis Acidity: Critical Evaluation of an Extensive Set of Cationic Lewis Acids
Authors: Erdmann Philipp , Schmitt Manuel , Sigmund Lukas M. , Krämer Felix , Breher Frank , Greb Lutz 
Published: March 2024

AbstractThe quantification of Lewis acidity is of fundamental and applied importance in chemistry. However, if neutral and charged Lewis acids are compared, a coherent ranking has been elusive, and severe uncertainties were accepted. With this study, we present a systematic computational analysis of Lewis base affinities of 784 mono‐, di‐ and tricationic Lewis acids and their comparison with 149 representative neutral Lewis acids. Evaluating vacuum fluoride ion affinities (FIA) reveals a charge‐caused clustering that prohibits any meaningful ranking. Instead, solvation‐corrected FIAsolv is identified as a metric that overcomes charge sensitivity in a balanced manner, allowing for a coherent evaluation of Lewis acidity across varying charge states. Analyzing the impact of molecular volume on solvation‐induced FIA damping provides rationales for fundamental trends and guidelines for the choice or design of neutral and cationic Lewis acids in the condensed phase. Exploring alternative scales, explicit counteranion effects, and selected experimental case studies reaffirms the advantages of solvation‐corrected FIAsolv as the most versatile and practical approach for the quantitative ranking of general (thermodynamic) Lewis acidity.