bluuebunny/crossref_metadata_2025_split huggingface dataset:
Integrated Transcriptome Analysis Reveals Novel Molecular Signatures for Schizophrenia Characterization
Authors: Ni Tong , Sun Yu , Li Zefeng , Tan Tao , Han Wei , Li Miao , Zhu Li , Xiao Jing , Wang Huiying , Zhang Wenpei , Ma Yitian , Wang Biao , Wen Di , Chen Teng , Tubbs Justin , Zeng Xiaofeng , Yan Jiangwei , Gui Hongsheng , Sham Pak , Guan Fanglin 
Published: November 2024

AbstractSchizophrenia (SCZ) is a complex psychiatric disorder presenting challenges for characterization. The current study aimed to identify and evaluate disease‐responsive essential genes (DREGs) to enhance the molecular characterization of SCZ. RNA‐sequencing data from PsychENCODE (536 SCZ patients, 832 controls) and peripheral blood transcriptome data from 144 recruited subjects (59 SCZ patients, 6 non‐SCZ psychiatric patients, 79 controls) are analyzed. Shared differential expression genes are obtained using three algorithms. Support vector machine (SVM)‐based recursive feature elimination is employed to identify DREGs. The biological relevance of these DREGs is examined through protein–protein interaction network, pathway enrichment, polygenic scoring, and brain tissue expression. Key DREGs are validated in SCZ animal models. A DREGs‐based machine‐learning model for SCZ characterization is developed and its performance is assessed using multiple datasets. The analysis identified 184 DREGs forming an interconnected network involved in synaptic plasticity, inflammation, neuronal development, and neurotransmission. DREGs exhibited distinct expression in SCZ‐related brain regions and animal models. Their genetic contributions are comparable to genome‐wide polygenic risk scores. The DREG‐based SVM model demonstrated high performance (AUC 85% for SCZ characterization, 79% for specificity). These findings provide new insights into the molecular mechanisms underlying SCZ and emphasize the potential of DREGs in improving SCZ characterization.
Dual‐Vibration‐Assisted Charge Transport Through Hexabenzocoronene in Single‐Molecule Junctions
Authors: Zhang Miao , Wang Boyu , Jia Hongxing , Xie Xinmiao , Hao Jie , Zhou Li , Du Pingwu , Wang Jinying , Jia Chuancheng , Guo Xuefeng 
Published: November 2024

AbstractGaining deep understanding and effective regulation of the charge transport mechanism within molecular junctions is essential for the development of electronic devices. In this work, a series of hexabenzocoronene‐based single‐molecule junctions are successfully constructed, and their temperature‐dependent charge transport properties are studied. It is found that rotational vibrations of both benzene and hexabenzocoronene rings are sequentially excited as the temperature increases, and the electron‐vibration coupling enhances charge tunneling. In addition, the transition temperature between distinct vibration‐assisted tunneling modes and the activation energies show strong correlations with the molecular vibration frequency and molecular length. This study unveils the distinct dual‐vibration‐assisted molecular tunneling mechanism, significantly enhancing the ability to precisely control molecular charge transport and develop functional molecular devices.
Aqueous Ammonia Sensor with Neuromorphic Detection
Authors: Vyshniakova Kateryna , Hosseini Mohammad Javad Mirshojaeian , Bai Huiwen , Fatahi Masoome , Malacco Victor Marco Rocha , Donkin Shawn S , Voyles Richard M , Nawrocki Robert A. 
Published: November 2024

AbstractA hybrid inorganic–organic neuromorphic sensor utilizing a thin film zinc oxide (ZnO) detector with organic neuromorphic pre‐processing is developed to quantify ammonia in aqueous environments, including biological analytes. Impedimetric ZnO sensor, connected to an organic somatic circuit, reliably and accurately detects changes in electrical impedance to measure and quantify variations in the concentration of ammonia. The sensing mechanism of the ZnO thin film sensor is hypothesized to be the cause of the decrease in resistance of a solution with an increase in ammonia concentration. It is found that the surface oxide of the ZnO layer reacts with even very low concentrations of ammonia (), leading to changes in resistivity. This makes the sensor capable of detecting ammonia in a range of concentrations between 0.0001 and 0.1 M. A neuromorphic circuit converts the analog change of ammonia concentration expressed as a change of sensor impedance to the digitized frequency of spikes. Detecting such a low ammonia concentration is critical for environmental monitoring and medical diagnosis. The digitized nature of neuromorphic signal pre‐processing makes it more resilient for signal transmission in the presence of noise and serves as a demonstration of “smart sensing.”
Phase Change Memory: A Review on Electrical Behavior and Use in Analog In‐Memory‐Computing (A‐IMC) Applications
Authors: Boniardi Mattia , Baldo Matteo , Allegra Mario , Redaelli Andrea 
Published: November 2024

AbstractRecent development and progress of Artificial Intelligence (AI) algorithms made clear that this topic is a paradigm shift with respect to the past. High throughput and ability to do complex tasks makes AI a great field of opportunity. This advancement is somehow limited by the physical implementation of the chips that are still bound to the historical von‐Neumann Architecture with processing units and memory hardware spatially separated. The way data is bussed and processed needs disruptive innovation, rather than an evolutionary approach, too. In Analog In‐Memory Computing (A‐IMC) the typical properties of resistance‐based memory technologies are used to both store and compute information. This allows for incredibly high parallelism and removes the problems related to the known von‐Neumann bottleneck. In the present work, A‐IMC networks based on resistive memories and on the Phase Change Memory (PCM) technology, in particular, are extensively discussed. After a first review of the general features of PCM devices, their application to A‐IMC is described, aiming at a full description of the current technological scenario.
Self‐Assembled Monolayer Dyes for Contact‐Passivated and Stable Perovskite Solar Cells
Authors: Isikgor Furkan H. , Pradhan Rakesh R. , Zhumagali Shynggys , Maksudov Temur , Naphade Dipti , Petoukhoff Christopher E. , Khan Jafar I. , Hnapovskyi Vladyslav , Harrison George T. , Combe Craig , Liu Jiang , Marsh Adam , Alharbi Essa A. , Heeney Martin , Laquai Frédéric , Schwingenschlögl Udo , Anthopoulos Thomas D. , De Wolf Stefaan 
Published: November 2024

AbstractSurface modification of transparent conductive oxides (TCOs) with carbazole‐based self‐assembled monolayers (SAMs) is an effective method toward the formation of highly efficient hole‐selective contacts, enabling the fabrication of high‐performance perovskite solar cells (PSCs). However, the lack of long‐term structural and performance stability of the TCO/SAM/perovskite stack endangers the market entry of PSCs. Here, it is demonstrated that these challenges can be overcome by employing dyes as multi‐functional SAMs, simultaneously facilitating charge transport, passivating interfacial defects, and acting as a “molecular adhesive” layer, preserving structural integrity of the contact stack. Particularly, the surface modification of ITO with a dye (N719) monolayer is shown to create a hole‐selective contact for the fabrication of p–i–n PSCs with power conversion efficiencies reaching 24%. The N719 SAM‐based PSCs have also shown superior stability compared to state‐of‐the‐art PSCs incorporating carbazole SAMs and polyarylamine hole‐selective contacts by preserving ≈90% of their initial PCE under continuous light and thermal stress tests for 1000 h. The robustness of the ITO/N719/perovskite stack is attributed to its low interfacial trap density, UV resilience and strong adhesion capability. These findings place dye SAMs as a promising alternative for improving the performance of next‐generation photovoltaics.
Visualizing Performances Losses of Perovskite Solar Cells and Modules: From Laboratory to Industrial Scales
Authors: Yan Genghua , Yuan Ye , Kaba Mory , Kirchartz Thomas 
Published: November 2024

AbstractWhile the efficiencies of lab‐sized perovskite solar cells are continuously rising, a variety of challenges have to be overcome to realize remotely similar efficiencies in an industrial context. Any changes in the preparation process, device size, device architecture, and material type are likely to result in efficiency loss. To date, there have been no solutions that can produce large‐area modules with performance comparable to that of laboratory devices. However, depending on the type of deposition process, the dominant loss mechanisms differ significantly, which can guide the further optimization of processes and devices. In this study, a meta‐analysis of state‐of‐the‐art perovskite solar cells and modules with different preparation methods, area sizes, and material compositions, is presented. Moreover, the efficiency losses are divided into five figures of merit and they are visualized to discuss the efficiency‐limiting loss mechanisms that must be overcome for commercialization.
Self‐Supported Metallic Alkaline Hydrogen Evolution Electrocatalysts Tolerant for Ampere‐Level Current Densities
Authors: Xiong Hao , Zhuang Rong , Cheng Bo , Liu Dengke , Du Yuxuan , Wang Hongyue , Liu Ye , Xu Fei , Wang Hongqiang 
Published: November 2024

AbstractElectrocatalytic water splitting is an attractive approach for large‐scale hydrogen generation, critical for global carbon neutrality. However, the prevalent commercialized alkaline water electrolysis is generally conducted at low current densities due to sluggish kinetics and high overpotential, severely hampering high‐efficiency hydrogen production. Exploration of hydrogen evolution reaction (HER) electrocatalysts that can reliably operate at ampere‐level current densities under low overpotentials is thus a primary challenge. In contrast to extensive studies using powdery electrocatalysts, the self‐supported metallic catalytic cathode has become a burgeoning direction toward ampere‐level current densities, owing to their integrated design with intensive interfacial binding, high conductivity and mechanical stability with industrial tolerance/adaption. Recent years have witnessed tremendous research advances in designing self‐supported metallic electrocatalysts. Therefore, this flourishing area is specially summarized. Beginning with the introduction to the theory and mechanism of alkaline HER, the engineering strategies on self‐supported metallic electrodes are systematically summarized, including metal and alloy construction, heterostructure engineering, doping manipulation, and surface design. Meanwhile, particular emphasis is focused on the relationship between structure, activity, and stability under ampere‐level HER. Finally, the existing challenges, requirements of industrial‐scale application, and future direction for designing electrocatalysts are summarized, aiming to provide a better solution for industrial alkaline water electrolysis.
Effect of voxelotor on cerebral perfusion and cerebral oxygen metabolism and cardiac stress in adult patients with sickle cell disease
Authors: Konté Kadère , Afzali‐Hashemi Liza , Baas Koen P. A. , Schrantee Anouk , Wood John C. , Nur Erfan , Nederveen Aart J. , Biemond Bart J. 
Published: November 2024

AbstractSickle cell disease (SCD) is complicated by silent cerebral infarcts (SCIs), for which anemia is an important risk factor. Despite normal oxygen delivery (OD), cerebral vascular reserve (CVR), and cerebral metabolic rate of oxygen (CMRO2) are diminished in SCD, possibly causing the formation of SCIs. Voxelotor inhibits polymerization by increasing the hemoglobin oxygen binding, ameliorating hemolytic anemia. Furthermore, anemia is related to cardiac complications. Our aims were to assess the effect of voxelotor on markers of cerebral perfusion, cerebral oxygen metabolism, and markers of cardiac stress in SCD patients. Cerebral hemodynamics and oxygen metabolism were measured with MRI before and after 3 months of voxelotor treatment (1500 mg/day) in 18 adults with SCD (HbSS/HbSβ0‐thalassemia). Hemoglobin levels significantly increased (p = .001) and markers of hemolysis decreased (p < .05). OD increased from 6.5 (IQR, 6.0–7.1) mL O2/100 g/min to 8.1 (IQR, 7.2–8.7) mL O2/100 g/min (p = .001). CBF and CVR did not change. CMRO2 decreased from 2.0 (IQR, 1.9–2.1) mL O2/100 g/min to 1.9 (IQR, 1.6–2.1) mL O2/100 g/min (p = .03). N‐terminal pro‐B type natriuretic peptide (NT‐proBNP) levels decreased (p = .048) and maximum tricuspid regurgitation flow velocity (TRVmax) normalized in all but one patient with increased TRVmax. Voxelotor treatment in patients with severe SCD did not decrease CBF despite increased Hb levels. Cerebral oxygen metabolism slightly decreased, despite raised OD, most likely due to drug‐induced increase in oxygen binding. Nonetheless, voxelotor improved clinically validated markers of cardiac stress.
Meta‐Analysis of the Heritability of Childhood Height From 560 000 Pairs of Relatives Born Between 1929 and 2004
Authors: Dewau Reta , Boomsma Aafke , Doyle Caitlin , Byrne Stephanie , Hyppönen Elina , Lee Sang Hong , Benyamin Beben 
Published: November 2024

ABSTRACTBackgroundChildhood height is commonly used to measure children's health and nutritional status. It is used to define stunting, where a child is considered stunted if their height is shorter than two standard deviations below the Child Growth Standards median. Studies have shown that genetic and environmental factors contribute to childhood height, so understanding these contributions is important for stunting research. This systematic review and meta‐analysis examined the contribution of these factors across study designs and ancestries.MethodsA systematic search found 28 twin and 26 family studies spanning from birth to 17 years. We identified 162 293 twin, 380 195 parent‐offspring, and 19 965 sibling pairs born between 1929 and 2004. These datasets were meta‐analyzed using a random effects model. The review is registered in PROSPERO (ID CRD42023432550).ResultsThe estimated heritability (h
2) of height from twin design increased from birth to 17 years. For children under 5 years, the estimated heritability was 0.57 (95%CI, 0.52–0.61) for European, 0.48 (0.39–0.57) for Asian, and 0.46 (0.40–0.51) for multi ancestries. Heritability estimated from parent‐offspring design was 0.46 (95%CI, 0.28–0.62) at birth and 0.76 (95%CI, 0.70–0.80) at 17 years. Meanwhile, the estimated heritability from sibling design remained constant across ages at 0.70 (95%CI, 0.52–0.83).ConclusionsThe heritability estimates of childhood height were slightly higher in European ancestries, but in general, they did not significantly differ across ancestry groups. While the shared environmental effects on height peak in early childhood, the estimated heritability increase in late teens. Unique environmental factors play a small, but significant role throughout childhood.
Promotion of Metal‐Free Catalytic Coupling of Fluorinated Halogenated Hydrocarbons By a Base for the Synthesis of Difluoromethyl Heterocyclic Amines
Authors: Zhong Man , Li Xin‐Yue , Zhang Jin , Chen Li , Hu Yun‐Long , Li Yang 
Published: November 2024

AbstractThe selective functionalization of difluoromethyl groups (−CF2) is a promising approach and an attractive synthetic route for accessing fluorine‐containing moieties with medicinal benefits. Here, we report a case of a C−N coupling reaction between bromodifluoropropene with heterocyclic amines, such as indole, pyrrole, and imidazole, promoted by an alkali without the use of transition metal catalysis. This reaction differs from existing methods in that it does not undergo a difluoromethylation isomerization reaction but directly retains the structure of the terminal olefin. This chemical conversion process has a wide substrate range, good functional group tolerance, and an ideal reaction conversion rate, making it an effective new method for the difluoropropenation of heterocyclic amines.
Hubbard Gap Closure‐Induced Dual‐Redox Li‐Storage Mechanism as the Origin of Anomalously High Capacity and Fast Ion Diffusivity in MOFs‐Like Polyoxometalates
Authors: Wang Xinran , Li Songjie , Wu Feng , Chen Hailong , Wenxing Chen W. , Zhao Wenbin , Kang Kaidi , Guo Ruiqi , Sun Yuheng , Zhai Liqing , Zhao Ran , Gao Aolei , Bai Ying , Wu Chuan 
Published: November 2024

AbstractMOFs‐like polyoxometalate (POMs) electrodes, harvesting combined advantages of interlocking porosity and multi‐electron transfer reaction, have already emerged as promising candidates for lithium‐ion batteries (LIBs), yet the origins of the underlying redox mechanism in such materials remain a matter of uncertainty. Of critical challenges are the anomalously high storage capacities beyond their theoretical values and the fast ion diffusivity that cannot be satisfactorily comprehended in the theory of crystal lattice. Herein, for the first time we decode t2g electron occupation‐regulated dual‐redox Li‐storage mechanism as the true origin of extra capacity in POMs electrodes. The lattice and electronic transition of active centers and reaction intermediates were systematically decoupled through density functional theory (DFT) and a suite of structural spectroscopic investigations, such as X‐ray absorption near‐edge spectroscopy (XANES), soft X‐ray absorption spectroscopy (sXAS) and 7Li solid‐state nuclear magnetic resonance (NMR). Enhanced V‐t2g orbital occupation by Li coordination significantly triggers the Hubbard gap closure and reversible Li deposition/dissolution at surface region. Conjugated V−O‐Li configuration at interlayers endow Li+ ion pathways along pore walls as the dominant contribution to the low migration barrier and fast diffusivity. As a result, remarkable cycle stability (~100 % capacity retention after 2000 cycles at 1 A g−1), extremely high specific capacity (1200 mAh g−1 at 100 mA g−1) and excellent rate performance (404 mAh g−1 at 8 A g−1) were achieved, providing new understandings on the underlying mechanism of POMs electrodes and pivotal guidance for dual‐storage materials.
Nickel‐Catalyzed Difluoroalkylation of β,γ‐Unsaturated α‐Amino Nitrile Derived Lithium Reagents
Authors: Tong Fei‐Fei , Luo Yun‐Cheng , Zhao Hai‐Yang , Fu Xia‐Ping , Zhang Xingang 
Published: November 2024

AbstractOrganolithium reagents, known for their low cost, ready availability, and high reactivity, allow fast cross‐coupling under ambient conditions. However, their direct cross‐coupling with fluoroalkyl electrophiles remains a formidable challenge due to the easy formation of thermo‐unstable fluoroalkyl lithium species during the reaction, which are prone to decomposition via rapid α/β‐fluoride elimination. Here, we exploit heteroatom‐stabilized allylic anions to harness the exceptional reactivity of organolithium reagents, enabling the compatibility of difluoroalkyl halides and facilitating versatile and precise fluorine functionality introduction under mild conditions. In this process, a nickel‐catalyzed difluoroalkylation of β,γ‐unsaturated α‐amino nitrile derived lithium reagents (N‐stabilized allyl lithium reagents) with various difluoroalkyl bromides has been developed, opening a new avenue to access fluorinated compounds through catalytic cross‐coupling of organolithium reagents with fluoroalkyl electrophiles. This approach allows for the efficient and precise construction of secondary C(sp3)−CF2R bonds, previously challenging in transition‐metal‐catalyzed fluoroalkylation reactions due to β‐hydride elimination. The rapid fluorine‐editing of drugs demonstrates the synthetic versatility and utility of this protocol, showing the perspective in modern drug discovery.
Hexafluorphosphat‐induzierter Wasserstoff‐Isotopenaustausch (HIE) in fluorierten Umgebungen: Deuterierung aromatischer Verbindungen durch Aktivierung starker Bindungen
Authors: Ni Yang , Lebelt Jonathan , Barp Milena , Kreuter Florian , Buttkus Hannah , Jin Jiaye , Kretzschmar Martin , Tonner‐Zech Ralf , Asmis Knut R. , Gulder Tanja 
Published: November 2024

AbstractEffiziente und milde Methoden zur Late‐Stage‐Deuterierung von Kohlenstoffgerüsten sind stark nachgefragt. In dieser Arbeit beschreiben wir eine einfache und äußerst effektive Syntheseroute für den Wasserstoffisotopenaustausch (HIE) in aromatischen Verbindungen unter milden Reaktionsbedingungen. Unsere Methode verwendet katalytische Mengen an Hexafluorphosphatsalz (PF6−) in deuteriertem 1,1,1,3,3,3‐Hexafluorisopropanol (HFIP‐d1) und D2O, wodurch Phenole, Aniline, Anisole und heterozyklische Verbindungen in hohen Ausbeuten mit exzellenter Deuterium‐Inkorporationsrate umgesetzt werden konnten. Somit wurde eine Vielzahl deuterierter, aromatischer Verbindungen zugänglich. Spektroskopische und theoretische Untersuchungen zeigten ein aktives Wasserstoffbrückennetzwerk, aufgebaut durch HFIP‐d1, wodurch die inerte P−F‐Bindung in PF6− für den Angriff von D2O aktiviert wurde. Das so in situ entstehende DPO2F2 ermöglicht HIE, wodurch ein neuartiger Weg zu deuterierten Synthese‐Bausteinen, Arzneistoffen und Naturstoffderivaten mit hohem Deuteringsgrad durch die Aktivierung von starken Bindungen ermöglicht wird.
Distinctive Photomechanical Shape Change of p‐Phenylenediacrylic Acid Dimethyl Ester Single Crystals Induced by a Spatially Heterogeneous Photoreaction
Authors: Kitagawa Daichi , Tomoda Rei , Ramos Sebastian A. , Beran Gregory J. O. , Bardeen Christopher J. , Kobatake Seiya 
Published: November 2024

AbstractUnderstanding photoreaction dynamics in crystals is important for predicting the dynamic property changes accompanying these photoreactions. In this work, we investigate the photoreaction dynamics of p‐phenylenediacrylic acid dimethyl ester (p‐PDAMe) in single crystals that show reaction front propagation, in which the photoreaction proceeds heterogeneously from the edge to the center of the crystal. Moreover, we find that p‐PDAMe single crystals exhibit a distinctive crystal shape change from a parallelogram to a distorted shape resembling a fluttering flag, then to a rectangle as the photoreaction proceeds. Density functional theory calculations predict the crystal structure after the photoreaction, providing a reasonable explanation of the distinctive crystal shape change that results from the spatially heterogeneous photoreaction. These results prove that the spatially heterogeneous photoreaction dynamics have the ability to induce novel crystal shape changes beyond what would be expected based on the equilibrium reactant and product crystal shapes.
Low‐temperature CO2 Hydrogenation to Olefins on Anorthic NaCoFe Alloy Carbides
Authors: Han Jianxiang , Han Yu , Yu Jiafeng , Sun Yannan , Cui Xiwen , Ge Qingjie , Sun Jian 
Published: November 2024

AbstractThe hydrogenation of carbon dioxide to olefins (CTO) represents an ideal pathway towards carbon neutrality. However, most current CTO catalysts require a high‐temperature condition of 300–450 °C, resulting in high energy consumption and possible aggregation among active sites. Herein, we developed an efficient iron‐based catalyst modified with high‐sodium content (7 %) and low‐cobalt content (2 %), achieving a CO2 conversion of 22.0 % and an olefin selectivity of 55.9 % at 240 °C and 1000 mL/g/h, and it is even active at 180 °C and 4000 mL/g/h with more than 25 % olefins in hydrocarbons. The catalyst was kept stable under continuous operating conditions of 500 hours. Numerous characterizations and calculations reveal high content of sodium as an electronic promoter enhances the stability of the active anorthic Fe5C2 phase at low temperatures. Further incorporating the above catalyst with cobalt, as a structural promoter, causes Fe species to form a FexCoy alloying phase, which in turn facilitates the formation of higher active anorthic (FexCoy)5C2 phase, different from the conventional carbides and alloy carbides. An in‐depth investigation of the synergistic effects of structural and electronic promoters can improve catalyst performance, increase reaction efficiency and cost‐effectiveness, and provide profound insights for understanding and optimizing CO2 hydrogenation reactions.