bluuebunny/crossref_metadata_2025_split huggingface dataset:
Intermediate Phase Modulation via Bifunctional Molecular Additive for High‐Performance Quasi‐2D Perovskite Photodetectors
Authors: Hu Siliang , Shen Yi , Li Haifan , Gao Boxiang , Hu Xiaoguang , Zhang Yuxuan , Wang Weijun , Ding Mingqi , Luo Man , Kong Xiangpeng , Wong Chun‐Yuen , Ho Johnny C. 
Published: October 2024

AbstractQuasi‐2D perovskite thin films hold great promise for creating highly efficient and stable optoelectronic devices. Regulating the intermediate phase during crystallization is crucial for determining film quality, directly impacting device performance. In this study, the bifunctional molecule L‐carnitine is introduced into the quasi‐2D precursor solution to modulate the intermediate phase during crystallization. The results demonstrate that the strong coordination between L‐carnitine and PbI2 effectively impedes the combination of PbI2 and dimethyl sulfoxide (DMSO), preventing the formation of the PbI2·DMSO intermediate phase. This elimination of the intermediate phase mitigates the potential hazards associated with DMSO escape during subsequent annealing, significantly enhancing film quality. Furthermore, the bifunctional groups in L‐carnitine interact with the perovskite, effectively passivating film defects and enhancing thermal and illumination stability. As a result, the L‐carnitine‐modified quasi‐2D perovskite photodetector exhibits outstanding performance, with a responsivity of 2724 mA W−1 and a detectivity of 9.10 × 1010 Jones. This research proposes a novel strategy to regulate intermediate phases during crystallization and passivate defects synergistically, enabling the production of high‐quality perovskite films and high‐performance perovskite optoelectronic devices.
Synergizing Proton‐Dominated Storage and Electron Transfer for High‐Loading, Fast‐Rate Organic Anode in Metal‐Free Aqueous Zinc‐Ion Batteries
Authors: Zhang Ruanye , Xu Hai , Dou Hui , Zhang Xiaogang 
Published: October 2024

AbstractDeveloping suitable anode materials to fabricate metal‐free Zinc ion battery is a promising strategy to solve the issues of Zn metal anode, such as dendrite growth and side reactions. However, the reported anode materials face shortcomings such as unsatisfactory rate performance, low mass loading, etc. Herein, featuring synergetic proton‐dominated storage and electron transfer, a conjugated polyimide nanocomposite trapped by multi‐walled carbon nanotubes (PPN‐MWCNT) is developed for high‐loading, fast‐rate organic anode materials in metal‐free Zinc ion battery. Specifically, abundant hydrophilic active sites and nonplaner conjunctional structure in PPN achieve proton‐dominated storage with two steps four electrons mechanism, leading to fast ion diffusion, and the intimate contact between the polymer and MWCNT via in situ polymerization ensures the excellent charge transfer and robust structure. Thus, the PPN‐MWCNT electrode delivers low redox potential, ultrahigh rate performance (50 A g−1), superior loading capability (≈40 mg cm−2) and exceptional long‐term cyclability (over 12 000 cycles). More importantly, the full batteries assembled with PPN‐MWCNT anode and different cathodes deliver a high energy density of 106.4 Wh kg−1 (PPN‐MWCNT//MnO2) and 83.7 Wh kg−1 (PPN‐MWCNT//active carbon‐I2), exceeding the most reported metal‐free Zinc ion batteries.
Hierarchically Ordered Pore Engineering of Carbon Supports with High‐Density Edge‐Type Single‐Atom Sites to Boost Electrochemical CO2 Reduction
Authors: Hu Chenghong , Hong Ximeng , Liu Miaoling , Shen Kui , Chen Liyu , Li Yingwei 
Published: October 2024

AbstractMetal sites at the edge of the carbon matrix possess unique geometric and electronic structures, exhibiting higher intrinsic activity than in‐plane sites. However, creating single‐atom catalysts with high‐density edge sites remains challenging. Herein, the hierarchically ordered pore engineering of metal–organic framework‐based materials to construct high‐density edge‐type single‐atomic Ni sites for electrochemical CO2 reduction reaction (CO2RR) is reported. The created ordered macroporous structure can expose enriched edges, further increased by hollowing the pore walls, which overcomes the low edge percentage in the traditional microporous substrates. The prepared single‐atomic Ni sites on the ordered macroporous carbon with ultra‐thin hollow walls (Ni/H‐OMC) exhibit Faraday efficiencies of CO above 90% in an ultra‐wide potential window of 600 mV and a turnover frequency of 3.4 × 104 h−1, much superior than that of the microporous material with dominant plane‐type sites. Theory calculations reveal that NiN4 sites at the edges have a significantly disrupted charge distribution, forming electron‐rich Ni centers with enhanced adsorption ability with *COOH, thereby boosting CO2RR efficiency. Furthermore, a Zn–CO2 battery using the Ni/H‐OMC cathode shows an unprecedentedly high power density of 15.9 mW cm−2 and maintains an exceptionally stable charge–discharge performance over 100 h.
Polyacrylamide Hydrogels as Versatile Biomimetic Platforms to Study Cell‐Materials Interactions
Authors: Milos Frano , del Campo Aránzazu 
Published: October 2024

AbstractPolyacrylamide (PAAm) hydrogels are widely adopted as 2D‐model soft substrates for investigating cell‐material interactions in a controlled in vitro environment. They offer facile synthesis, tunable physico‐chemical properties, diverse biofunctionalization routes, optical transparency, mouldability in a range of geometries and shapes, and compatibility with living cells. PAAm hydrogels can be engineered to reconstruct physiologically relevant biointerfaces, like cell‐matrix or cell–cell interfaces, featuring biochemical, mechanical, and topographical cues present in the extracellular environment. This Review provides a materials science perspective on PAAm material properties, fabrication, and modification strategies relevant to cell studies, highlighting their versatility and potential to address a wide range of biological questions. Current routes are presented to integrate cell‐instructive features, such as 2D patterns, 2.5D surface topographies, or mechanical stiffness gradients. Finally, the recent advances are emphasized toward dynamic PAAm hydrogels with on‐demand control over hydrogel properties as well as electrically conductive PAAm hydrogels for bioelectronics.
Supercapacitive Multimode Sensing with Tunable Graphene Sheet Film Electrodes
Authors: Yin Chunfeng , Dong Peimei , Zhao Zengcai , Lu Yaping , Jin Yuzhu , Fan Qiaolan , Su Weitao , Zhang Yu , Liu Xudong , Xue Zhenyu , Wu Dihua , Zhou Yangxin 
Published: October 2024

AbstractSupercapacitive multimode sensing is gaining significant attention across diverse domains, particularly within burgeoning fields of intelligent wearables and human‐computer interaction. Typically, these sensors are constructed using a matrix of conductive nanowires and soft materials such as polydimethylsiloxane (PDMS), which serve as electrodes in thin film supercapacitors (TFSs). To facilitate multimode sensing, ability to modulate response curves is crucial for practical application. In this study, we introduce porous conducting graphene sheet (GS) films with customizable thickness as TFS electrodes. We first develop a wafer‐scale fabrication method using vacuum filtration, to yield GS films with adjustable sheet resistance that can approach the percolation threshold. The use of a hydrophilic cellulose acetate (CA) filter membrane facilitates spontaneuous and nondestructive detachment of the GS film from the membrane post‐dehydration. The spontaneous separation mechanism is elucidated through time‐dependent contact angle measurements on porous films. The GS film, once separated, can be seamlessly and consistently incorporated into TFS devices as electrodes. This integration allows for multimode sensing capability with simultaneous capacitive strain sensing and ionotropic temperature sensing. The tunable nature of these porous GS films by adjusting the electrode thickness, enables fine‐tuning of the response curves for multimode sensing.
First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution
Authors: Imjjad Abdallah , Abbiche Khalid , Mellaoui Moulay Driss , Boutiddar Rachid , Oukhrib Rachid , Hachim Mouhi Eddine , Zejli Hanane , Marakchi Khadija , Issami Souad El , Hochlaf Majdi 
Published: October 2024

AbstractThe inhibitory action of three dopamine derivatives on Fe (110) in 1 m HCl aqueous solution is studied by Density‐functional theory (DFT) calculations combined with Monte Carlo molecular dynamics (MD) simulations. It is found that the predominant forms of these compounds at acid pH adsorb spontaneously onto the mild steel surface as the charge transfer fraction values are positive, and the aromatic rings of these forms approach the Fe (110) surface in parallel. The computed adsorption energy values exceed several hundred kcal mol−1, thereby establishing the efficacy of the proposed dopamine derivatives as inhibitors for mild steel corrosion. To interpret the data, reduced density gradient (RDG) calculations are conducted to analyze the non‐covalent interactions (NCI) between the Fe surface and adsorbed molecules. The results of these analyses show that all proposed inhibitors interact with the surface via electrostatic and van der Waals forces. Besides, the self‐diffusivity coefficient and radial distribution function (RDF) are estimated using dynamic simulations. These calculations reveal that corrosive species ( show low diffusivity values, and therefore reduced migration in the presence of a DA2 inhibitor film, thus leading to the formation of stable protective layers, followed by DA3, while the two forms of DA1 (neutral and protonated) show the highest diffusion values.
First Principles Study of Electro‐Optical Characteristics of Triazine‐Based Graphyne and Graphdiyne
Authors: Majidi Roya 
Published: October 2024

AbstractThis manuscript explores the electronic and optical characteristics of triazine‐graphdiyne (TA‐GDY) and triazine‐ and 1,4‐diethynylbenzene graphyne (TA‐BGY). The sheets are characterized using the density functional theory (DFT) method. The findings show that both TA‐GDY and TA‐BGY sheets exhibit semiconducting behavior with direct bandgaps, making them potentially valuable for nanoelectronic applications. The optical properties reveal anisotropic behavior under different polarization conditions. The static dielectric constants of TA‐GDY and TA‐BGY are close to that of graphene. The optical conductivity of the sheets is on the order of 105 in the visible and ultraviolet regions. TA‐GDY and TA‐BGY sheets show efficient light transmission and high optical absorption and conductivity across the electromagnetic spectrum. These findings demonstrate the promise of TA‐GDY and TA‐BGY as innovative nitrogen‐carbon materials for inclusion in photovoltaic systems and applications necessitating defense against ultraviolet rays.
Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase
Authors: Kaspar Felix , Eilert Lea , Staar Sophie , Oung Sangwar Wadtey , Wolter Mario , Ganskow Charity S. G. , Kemper Sebastian , Klahn Philipp , Jacob Christoph R. , Blankenfeldt Wulf , Schallmey Anett 
Published: October 2024

AbstractAlthough ethers are common in secondary natural products, they are an underrepresented functional group in primary metabolism. As such, there are comparably few enzymes capable of constructing ether bonds in a general fashion. However, such enzymes are highly sought after for synthetic applications as they typically operate with higher regioselectivity and under milder conditions than traditional organochemical approaches. To expand the repertoire of well characterized ether synthases, we herein report on a promiscuous archaeal prenyltransferase from the scarcely researched family of geranylgeranylglyceryl phosphate synthases (GGGPSs or G3PSs). We show that the ultrastable Archaeoglobus fulgidus G3PS makes various (E)‐ and (Z)‐configured prenyl glycerol ethers from the corresponding pyrophosphates while exerting perfect control over the configuration at the glycerol unit. Based on experimental and computational data, we propose a mechanism for this enzyme which involves an intermediary prenyl carbocation equivalent. As such, this study provides the fundamental understanding and methods to introduce G3PSs into the biocatalytic alkylation toolbox.
Vertebral morphology and intracolumnar variation of the iconic African viperid snake Atheris (Serpentes, Viperidae)
Authors: Węgrzyn Kacper , Pauwels Olivier S. G. , Brecko Jonathan , Georgalis Georgios L. 
Published: October 2024

AbstractWe here provide a detailed description of the vertebral morphology of the African arboreal viperid snakes of the genus Atheris. Vertebrae of three different species of the genus, i.e., Atheris desaixi, Atheris hispida, and Atheris katangensis, were investigated via the aid of μCT (micro‐computed tomography) scanning. We describe several vertebrae from different regions of the vertebral column for all three species, starting from the atlas‐axis complex to the caudal tip, in order to demonstrate important differences regarding the intracolumnar variation. Comparison of these three species shows an overall similar general morphology of the trunk vertebrae among the Atheris species. We extensively compare Atheris with other known viperids. As the sole arboreal genus of Viperinae the prehensile nature of the tail of Atheris is reflected in its caudal vertebral morphology, which is characterized by a high number of caudal vertebrae but also robust and anteroventrally oriented pleurapophyses as a skeletal adaptation, linked with the myology of the tail, to an arboreal lifestyle. We anticipate that the extensive figuring of these viperid specimens will also aid identifications in paleontology.
Predictors of well‐being among Syrian women in northern and southern Türkiye
Authors: Shaw Stacey A. , Yalim Asli , Dinç Yasemin , Yalniz Aylin , Yang Chongming 
Published: October 2024

AbstractThe growing crisis of forced displacement calls for attention to refugee well‐being globally. This study examined distress among 123 young‐adult Syrian women (ages 18–30 years) residing in five cities across Türkiye (Istanbul, Ankara, Izmir, Adana, and Gaziantep). Utilizing a social‐ecological framework, the study examines risk and protective factors associated with distress as well as differing risk contexts in northern and southern cities. Emotional distress was experienced by 91% of the sample, with rates significantly higher in southern cities. Mixture modelling results indicated social support was associated with increased well‐being across locations. Discrimination and living difficulties were more common in southern cities and associated with distress only in southern cities. Isolation was associated with increased distress only in northern cities. Attention to regional stressors and resources points to a need for responsive policy solutions and tailored social service programming to support refugee well‐being. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Influence of Molecular Weight and End Groups on Ion Transport in Weakly and Strongly Coordinating Polymer Electrolytes
Authors: Andersson Rassmus , Emilsson Samuel , Hernández Guiomar , Johansson Mats , Mindemark Jonas 
Published: October 2024

AbstractIn the development of polymer electrolytes, the understanding of the complex interplay of factors that affect ion transport is of importance. In this study, the strongly coordinating and flexible poly (ethylene oxide) (PEO) is compared to the weakly coordinating and stiff poly (trimethylene carbonate) (PTMC) as opposing model systems. The effect of molecular weight (Mn) and end group chemistry on the physical properties: glass transition temperature (Tg) and viscosity (η) and ion transport properties: transference number (T+), ion coordination strength and ionic conductivities were investigated. The cation transference number (T+) showed the opposite dependence on Mn for PEO and PTMC, decreasing at low Mn for PTMC and increasing for PEO. This was shown to be highly dependent on the ion coordination strength of the system regardless of whether the end group was OH or if the chains were end‐capped. Although the coordination is mainly of the cations in the systems, the differences in T+ were due to differences in anion rather than cation conductivity, with a similar Li+ conductivity across the polymer series when accounting for the differences in segmental mobility.
Shortcut Method for Solubility Prediction and Preferred Stability of Diastereomeric Cocrystals
Authors: Rapeenun Peerapon , Songsermsawad Sarita , Flood Adrian E. 
Published: October 2024

AbstractDiastereomeric cocrystals are used in chiral separations. Cocrystal solubility of the diastereomers is necessary for process design. Here, we extend our cocrystal solubility prediction to diastereomeric cocrystals. In this work, cocrystals of malic acid and tartaric acid were studied in four different solvents. Results showed qualitative agreement with experimental data. Hence, the shortcut method can be applied for preliminary estimation of suitable solvents for resolution. The predicted solubility lines can also serve as a tool to identify the stability between diastereomeric cocrystals.
Influence of Starting Composition and Gelation Temperature on the Ratio between Meso‐ and Macropore Volume in Silica Xerogels with Bimodal Pore Structure
Authors: Müller Kai , Andres Christian , Kunwald Simon , Jähnichen Tim , Enke Dirk 
Published: October 2024

AbstractThe impact of gelation temperature and starting composition (solvent, silica, and polymer content) on the pore structure of silica xerogels with bimodal meso‐/macropore structure is explored. Using statistical regression models, precise control over the pore structure is demonstrated, a challenge in previous studies. Higher gelation temperatures and increased polyethylene oxide (PEO) content enhance the mesopore volume, while higher solvent content and reduced polymer content increase the macropore volume. The ratio of mesopore to macropore volume can be effectively adjusted, facilitating the design of xerogels with tailored properties. These findings optimize silica xerogels with bimodal pore structure for applications in catalysis, thermal insulation, and other advanced technologies.
Nonvitamin K Anticoagulants: Risk of Bleeding When Interacting With Other Medications: A Cohort Study From Medicare
Authors: Gomez‐Lumbreras Ainhoa , Brendle Madeline , Moorman‐Bishir Krystal , Tan Malinda , Malone Daniel C. 
Published: October 2024

ABSTRACTIntroductionPatients on nonvitamin K antagonist (NVKA) are usually taking other drugs. Potential interaction may increase the gastrointestinal (GI) bleeding risk associated with NVKA.MethodsObservational cohort study using Medicare data from 2017 to 2020. Participants receiving a NVKA were included. A concomitant overlapping period while on NVKA was assessed for nonsteroidal anti‐inflammatory drugs (NSAIDS), selective serotonin reuptake inhibitors (SSRI), antiplatelets, glucocorticoids, aspirin and proton pump inhibitors (PPI). A logistic regression predicting either any bleeding or GI bleeding was conducted estimating the odds ratio (OR) and 95% confidence interval (CI).ResultsA total of 102 531 people on NVKA with mean age 77 years (SD = 9.8) and 55% females (N = 56 671) were included. Previous history of GI bleeding occurred in 2 908 (2.8%) participants, concomitant exposure to PPI occurred in 38 713 (38%), SSRI in 16 487 (16%), clopidogrel in 15 795 (15.4%), NSAIDs in 13 715 (13.4%) and glucocorticoids in 13 715 (13.4%). Risk for any bleeding was shown for clopidogrel (OR: 1.37, 95% CI: 1.30, 1.44), prasugrel/ticagrelor (OR: 1.36, 95% CI: 1.18, 1.58), glucocorticoids (OR: 1.26, 95% CI: 1.19, 1.34), and SSRIs (OR: 1.13, 95% CI: 1.07, 1.19). GI bleeding risk was shown for clopidogrel (OR: 1.44, 95% CI: 1.34, 1.55), prasugrel/ticagrelor (OR: 1.47, 95% CI: 1.20, 1.79), SSRIs (OR: 1.09, 95% CI: 1.01, 1.17) and glucocorticoids (OR: 1.33, 95% CI: 1.23, 1.44). PPI use was correlated with both NSAID (r = 0.07, p ≤ 0.0001) and SSRI use (r = 0.09, p ≤ 0.0001).ConclusionNVKA concomitantly taken with antiplatelets, glucocorticoids, and SSRIs showed an increased risk for any bleeding and GI bleeding.
Do academic executives influence corporate ESG performance? Evidence from China
Authors: Wang Shanping , Liang Xinye , Huang Jiawei , Cao Peng 
Published: October 2024

AbstractAcademic executives exert a unique influence on Chinese corporate governance. By integrating upper echelons and imprinting theories, our study highlights the significant role of academic executives in improving corporate ESG performance, especially those with a background in scientific disciplines and experience in universities and research institutions. Our analysis shows that academic executives improve ESG performance by promoting ESG decision synergy within management teams, mitigating financial constraints, and promoting green innovation. Moreover, our investigation suggests that academic executives' expertise in ESG issues positively moderates their influence on ESG performance, while their levels of power and compensation exhibit an inverted U‐shaped moderating effect. Further tests show that academic executives reduce greenwashing scores and issue more accurate performance predictions after ESG improvements driven by academic executives, debunking the notion that such improvements are merely cosmetic. In light of these findings, we argue for greater involvement of academics in corporate functions and call on them to act as leaders and advocates for sustainability, driving improvements in corporate ESG performance.
Effectiveness of sustainability communication on stakeholder engagement: A multi‐method qualitative assessment of sustainable development
Authors: Agrawal Soni , Ray Arghya , Rana Nripendra P. 
Published: October 2024

AbstractThe present era is witnessing a growing importance of sustainability communication. There is a need to understand stakeholders' perspectives regarding sustainability communication by different corporates. Additionally, it is also important to understand the positive (happiness and surprise) and negative (anger, fear, and sadness) aspects that affect the effectiveness of sustainability communication. The present research used a multi‐method multi‐study qualitative approach. In Study 1, the perspectives of 29 mid‐level managers and 16 top‐level senior managers involved in the sustainability domain in their organizations from India were captured via qualitative semi‐structured interviews. In Study 2, sustainability reports of 50 leading companies involved in sustainability activities were analyzed using textual analysis, emotional analysis, and topic modeling. Results indicate that corporate sustainability communications can have varying impacts on the stakeholders. The results of the qualitative analysis showed positive impact of sustainability communications on employee engagement, employee involvement, transformational and inclusive leadership and training and development opportunities. Positive emotions, like happiness or surprise, indicate positive brand image and engagement related to sustainability activities. Negative emotions like fear, anger, and sadness, show stakeholders' concern regarding the environmental damages. Thus, organizations need to target the positive aspects in their sustainability communication for improved results and must avoid the negative aspects while planning to develop effective sustainability communication. Subsequently, the present study contributes to the existing literature by proposing a conceptual framework based on signaling theory and stakeholder theory. This study fills the gap in terms of examining the stakeholders' and end‐users' perspectives regarding sustainability communication, the major emotional aspects that are revealed from the sustainability reports and an overall view on individual's pro‐environmental behavior.