bluuebunny/crossref_metadata_2025_split huggingface dataset:
High‐Throughput Screening for Phase‐Change Memory Materials
Authors: Liu Yu‐Ting , Li Xian‐Bin , Zheng Hui , Chen Nian‐Ke , Wang Xue‐Peng , Zhang Xu‐Lin , Sun Hong‐Bo , Zhang Shengbai 
Published: March 2021

AbstractPhase change memory (PCM) is an emerging non‐volatile data storage technology concerned by the semiconductor industry. To improve the performances, previous efforts have mainly focused on partially replacing or doping elements in the flagship Ge‐Sb‐Te (GST) alloy based on experimental “trial‐and‐error” methods. Here, the current largest scale PCM materials searching is reported, starting with 124 515 candidate materials, using a rational high‐throughput screening strategy consisting of criteria related to PCM characteristics. In the results, there are 158 candidates screened for PCM materials, of which ≈68% are not employed. By further analyses, including cohesive energy, bond angle analyses, and Born effective charge, there are 52 materials with properties similar to the GST system, including Ge2Bi2Te5, GeAs4Te7, GeAs2Te4, so on and other candidates that have not been reported, such as TlBiTe2, TlSbTe2, CdPb3Se4, etc. Compared with GST, materials with close cohesive energy include AgBiTe2, TlSbTe2, As2Te3, TlBiTe2, etc., indicating possible low power consumption. Through further melt‐quenching molecular dynamic calculation and structural/electronic analyses, Ge2Bi2Te5, CdPb3Se4, MnBi2Te4, and TlBiTe2 are found suitable for optical/electrical PCM applications, which further verifies the effectiveness of this strategy. The present study will accelerate the exploration and development of advanced PCM materials for current and future big‐data applications.
Stable Silicon Anodes by Molecular Layer Deposited Artificial Zincone Coatings
Authors: Mu Tiansheng , Zhao Yang , Zhao Changtai , Holmes Nathaniel Graham , Lou Shuaifeng , Li Junjie , Li Weihan , He Mengxue , Sun Yipeng , Du Chunyu , Li Ruying , Wang Jiajun , Yin Geping , Sun Xueliang 
Published: March 2021

AbstractA stable interface between silicon anodes and electrolytes is vital to realizing reversible electrochemistry cycling for lithium‐ion batteries. Herein, a zincone polymer coating is controllably deposited on a silicon electrode using the molecular layer deposition to serve as an artificial solid electrolyte interphase (SEI). Enhanced electrochemical cycling depends on the thickness of zincone coating. The optimal zincone coating of ≈3 nm markedly improves the lithium storage performance of silicon anodes, resulting in a high reversible capacity (1741 mA h g−1 after 100 cycles at 200 mA g−1), outstanding cycling stability (1011 mA h g−1 after 500 cycles), and superior rate capability (1580 mA h g−1 at 2 A g−1). Such remarkable electrochemical reversibility stems from the in situ conversion of the zincone coating and a zincone‐driven thin lithium fluoride (LiF)‐rich SEI, which endow the silicon electrode with superior electron/ion transport and structural stability. Meanwhile, the zincone coating demonstrates good compatibility with ether‐based electrolytes (893 mA h g−1 after 200 cycles, 970 mA h g−1 at 5 A g−1). Additionally, in situ conversion of artificial zincone coating also opens a door for constructing a functional interface on other electrode surfaces, such as lithium/sodium metal.
General and Robust Photothermal‐Heating‐Enabled High‐Efficiency Photoelectrochemical Water Splitting
Authors: He Bing , Jia Songru , Zhao Mingyang , Wang Yang , Chen Tao , Zhao Shiqiang , Li Zhen , Lin Zhiqun , Zhao Yanli , Liu Xueqin 
Published: March 2021

AbstractThe ability of photoanodes to simultaneously tailor light absorption, charge separation, and water oxidation processes represents an important endeavor toward highly efficient photoelectrochemical (PEC) water splitting. Here, a robust strategy is reported to render markedly improved PEC water splitting via sandwiching a photothermal Co3O4 layer between a BiVO4 photoanode film and an FeOOH/NiOOH electrocatalyst sheet. The deposited Co3O4 layer manifests compelling photothermal effect upon near‐infrared irradiation and raises the temperature of the photoanodes in situ, leading to extended light absorption, enhanced charge transfer, and accelerated water oxidation kinetics simultaneously. The judiciously designed NiOOH/FeOOH/Co3O4/BiVO4 photoanode renders a superior photocurrent density of 6.34 mA cm–2 at 1.23 V versus a reversible reference electrode (VRHE) with outstanding applied bias photon‐to‐current efficiency of 2.72% at 0.6 VRHE. In addition to the metal oxide, a wide variety of metal sulfides, nitrides, and phosphides (e.g., CoS, CoN, and CoP) can be exploited as the heaters to yield high‐performance BiVO4‐based photoanodes. Apart from BiVO4, other metal oxides (e.g., Fe2O3 and TiO2) can also be covered by photothermal materials to impart significantly promoted water splitting. This simple yet general strategy provides a unique platform to capitalize on their photothermal characteristics to engineer high‐performing energy conversion and storage materials and devices.
2D‐Berry‐Curvature‐Driven Large Anomalous Hall Effect in Layered Topological Nodal‐Line MnAlGe
Authors: Guin Satya N. , Xu Qiunan , Kumar Nitesh , Kung Hsiang‐Hsi , Dufresne Sydney , Le Congcong , Vir Praveen , Michiardi Matteo , Pedersen Tor , Gorovikov Sergey , Zhdanovich Sergey , Manna Kaustuv , Auffermann Gudrun , Schnelle Walter , Gooth Johannes , Shekhar Chandra , Damascelli Andrea , Sun Yan , Felser Claudia 
Published: March 2021

AbstractTopological magnets comprising 2D magnetic layers with Curie temperatures (TC) exceeding room temperature are key for dissipationless quantum transport devices. However, the identification of a material with 2D ferromagnetic planes that exhibits an out‐of‐plane‐magnetization remains a challenge. This study reports a ferromagnetic, topological, nodal‐line, and semimetal MnAlGe composed of square‐net Mn layers that are separated by nonmagnetic Al–Ge spacers. The 2D ferromagnetic Mn layers exhibit an out‐of‐plane magnetization below TC ≈ 503 K. Density functional calculations demonstrate that 2D arrays of Mn atoms control the electrical, magnetic, and therefore topological properties in MnAlGe. The unique 2D distribution of the Berry curvature resembles the 2D Fermi surface of the bands that form the topological nodal line near the Fermi energy. A large anomalous Hall conductivity of ≈700 S cm–1 is obtained at 2 K and related to this nodal‐line‐induced 2D Berry curvature distribution. The high transition temperature, large anisotropic out‐of‐plane magnetism, and natural heterostructure‐type atomic arrangements consisting of magnetic Mn and nonmagnetic Al/Ge elements render nodal‐line MnAlGe one of the few, unique, and layered topological ferromagnets that have ever been observed.
Role of Diisocyanate Structure on Self‐Healing and Anticorrosion Properties of Waterborne Polyurethane Coatings
Authors: Yu Changjiang , Salzano de Luna Martina , Russo Andrea , Adamiano Ignazio , Scherillo Fabio , Wang Zhanhua , Zhang Xi , Xia Hesheng , Lavorgna Marino 
Published: March 2021

AbstractOrganic coatings are extensively investigated as possible solution to prevent or at least retard the occurring of corrosion processes on metal surfaces. Their actual breakthrough is still hampered by the risk of barrier properties loss because of local failure of the coating integrity. To address this issue, self‐healing coatings, which are intrinsically able to recover from damages upon exposure to external stimuli, are currently gaining increasing attention. Herein, waterborne polyurethanes (PU) are synthesized, and a Diels–Alder adduct is added into the polymeric backbone to endow the material with self‐healing functionality. The effect of different diisocyanate in PU synthesis is explored, namely isophorone diisocyanate, 4,4′‐dicyclohexylmethane diisocyanate (HMDI), and hexamethylene diisocyanate. The obtained results highlight the key role of the interactions among soft and hard segments in ultimately defining the coating performances. Actually, the combination of Fourier transform infrared spectroscopy, atomic force microscopy and X‐ray diffration analysis reveals that the HMDI‐based PU have showed the best balance in terms of H‐bonding strength among hard segments and crystallinity degree in the soft ones. This allows to reach a good compromise in terms of mechanical resistance, anticorrosion properties, and self‐healing ability.
Visible‐Light‐Induced Aerobic Oxidative Csp3−H Functionalization of Glycine Derivatives for 2‐Substituted Benzoxazoles
Authors: Zhu Zhi‐Qiang , Liu Shan , Hu Zhi‐Yu , Xie Zong‐Bo , Tang Juan , Le Zhang‐Gao 
Published: March 2021

AbstractWe report a simple oxidative Csp3−H functionalization reaction of glycine derivatives by visible‐light photoredox catalysis. A wide range of glycine derivatives readily undergo the oxidative cyclization to afford various 2‐substituted benzoxazoles. Importantly, this photocatalytic intramolecular dehydrogenative coupling reaction allows for the C−H functionalization of glycine derivatives involving short peptides under mild conditions, which may have value in preparing peptide‐derived pharmacologically active molecules.magnified image
A Fifteen‐Gene Classifier to Predict Neoadjuvant Chemotherapy Responses in Patients with Stage IB to IIB Squamous Cervical Cancer
Authors: Tian Xun , Wang Xin , Cui Zifeng , Liu Jia , Huang Xiaoyuan , Shi Caixia , Zhang Min , Liu Ting , Du Xiaofang , Li Rui , Huang Lei , Gong Danni , Tian Rui , Cao Chen , Jin Ping , Zeng Zhen , Pan Guangxin , Xia Meng , Zhang Hongfeng , Luo Bo , Xie Yonghui , Li Xiaoming , Li Tianye , Wu Jun , Zhang Qinghua , Chen Gang , Hu Zheng 
Published: March 2021

AbstractNeoadjuvant chemotherapy (NACT) remains an attractive alternative for controlling locally advanced cervical cancer. However, approximately 15–34% of women do not respond to induction therapy. To develop a risk stratification tool, 56 patients with stage IB‐IIB cervical cancer are included in 2 research centers from the discovery cohort. Patient‐specific somatic mutations led to NACT non‐responsiveness are identified by whole‐exome sequencing. Next, CRISPR/Cas9‐based library screenings are performed based on these genes to confirm their biological contribution to drug resistance. A 15‐gene classifier is developed by generalized linear regression analysis combined with the logistic regression model. In an independent validation cohort of 102 patients, the classifier showed good predictive ability with an area under the curve of 0.80 (95% confidence interval (CI), 0.69–0.91). Furthermore, the 15‐gene classifier is significantly associated with patient responsiveness to NACT in both univariate (odds ratio, 10.8; 95% CI, 3.55–32.86; p = 2.8 × 10−5) and multivariate analysis (odds ratio, 17.34; 95% CI, 4.04–74.40; p = 1.23 × 10−4) in the validation set. In conclusion, the 15‐gene classifier can accurately predict the clinical response to NACT before treatment, representing a promising approach for guiding the selection of appropriate treatment strategies for locally advanced cervical cancer.
AIDeveloper: Deep Learning Image Classification in Life Science and Beyond
Authors: Kräter Martin , Abuhattum Shada , Soteriou Despina , Jacobi Angela , Krüger Thomas , Guck Jochen , Herbig Maik 
Published: March 2021

AbstractArtificial intelligence (AI)‐based image analysis has increased drastically in recent years. However, all applications use individual solutions, highly specialized for a particular task. Here, an easy‐to‐use, adaptable, and open source software, called AIDeveloper (AID) to train neural nets (NN) for image classification without the need for programming is presented. AID provides a variety of NN‐architectures, allowing to apply trained models on new data, obtain performance metrics, and export final models to different formats. AID is benchmarked on large image datasets (CIFAR‐10 and Fashion‐MNIST). Furthermore, models are trained to distinguish areas of differentiated stem cells in images of cell culture. A conventional blood cell count and a blood count obtained using an NN are compared, trained on >1.2 million images, and demonstrated how AID can be used for label‐free classification of B‐ and T‐cells. All models are generated by non‐programmers on generic computers, allowing for an interdisciplinary use.
A Biomimetic Evolvable Organic Electrochemical Transistor
Authors: Gerasimov Jennifer Y. , Zhao Dan , Sultana Ayesha , Abrahamsson Tobias , Han Shaobo , Bliman David , Tu Deyu , Simon Daniel T. , Olsson Roger , Crispin Xavier , Berggren Magnus , Fabiano Simone 
Published: March 2021

AbstractBiomimicry at the hardware level is expected to overcome at least some of the challenges, including high power consumption, large footprint, two‐dimensionality, and limited functionality, which arise as the field of artificial intelligence matures. One of the main attributes that allow biological systems to thrive is the successful interpretation of and response to environmental signals. Taking inspiration from these systems, the first demonstration of using multiple environmental inputs to trigger the formation and control the growth of an evolvable synaptic transistor is reported here. The resulting transistor exhibits long‐term changes in the channel conductance at a fixed gate voltage. Biomimetic logic circuits are investigated based on this evolvable transistor that implement temperature and pressure inputs to achieve higher order processes like self‐regulation of synaptic strength and coincidence detection.
Structural Engineering of Covalent Organic Frameworks for Rechargeable Batteries
Authors: Zhou Limin , Jo Seonyong , Park Mihui , Fang Liang , Zhang Kai , Fan Yanpeng , Hao Zhimeng , Kang Yong‐Mook 
Published: March 2021

AbstractThe structural designability of organic materials lays an optimal foundation for comprehensive energy‐storage applications, owing to their selectivity of functional groups, diversity of linkage modes, and operability of synthesis conditions. Covalent organic frameworks (COFs), as a notable ordered porous framework structure, can provide a specific direction for ion diffusion as well as control the amount and location of redox sites, which are believed to be potential energy‐storage or ion‐transport carriers. In this study, a systematic overview of COFs for battery application is provided by conducting a comprehensive analysis and offering objective comments on the plasticity of the dominant structure and the improvement of the electrochemical properties. In addition, the existing problems and corresponding solutions of COFs for different devices are elaborated, and future research directions and application prospects of COFs are proposed. This review would provide theoretical guidance for alternative energy‐storage materials and widen the applications of such promising materials for next‐generation energy‐storage devices.
TiCl4‐Mediated [2+2] Cycloaddition for Synthesis of Isolable CF3‐Substituted 2‐Azetines
Authors: Hara Shunya , Ito Shigekazu 
Published: March 2021

AbstractWe demonstrate the catalytic intermolecular [2+2] cycloaddition of electron‐rich alkynes and a trifluoroiminopyruvate, affording the corresponding CF3‐substituted isolable 2‐azetines. Whereas [4+2] interaction affording acyclic imidates was predominant in the absence of a Lewis acid catalyst, using a catalytic amount of titanium(IV) tetrachloride was quite effective in promoting the desired [2+2] cycloaddition providing 2‐azetines. Electron‐rich aryl‐substituted inner alkynes provided complete regioselectivity, and using a silyl group was effective for inducing the dominant [2+2] cycloaddition pathway. Both [2+2] cycloaddition and formation of γ‐butenolides via a “5‐exo‐dig type” cyclization pathway were confirmed. Hydride reduction of a 2‐azetine provided the azetine‐substituted primary alcohol, and treatment with potassium t‐butoxide promoted ring expansion, affording the 6‐membered cyclic sulfonamide.
Organocatalyzed Highly Enantioselective Aldol Reaction of Aldehydes for Synthesis of (R)‐Pantolactone
Authors: Du Zhi‐Hong , Yuan Meng , Tao Bao‐Xiu , Qin Wen‐Juan , Liang Xiang‐Ming , Li Yu‐Yan , Lin Hang , Zhang Lian‐Chun , Da Chao‐Shan 
Published: March 2021

AbstractThis work demonstrates that a tert‐leucine‐derived 2‐phenolic anilide is the efficient organocatalyst to catalyze the asymmetric cross‐aldol reaction of glyoxylate and alkyl aldehydes in high yield and enantioselectivity at room temperature. As compared to the reported simple primary amino acids, the 2‐phenolic anilide can produce two hydrogen bonds from its phenolic hydroxy and amide groups with aldehyde moiety of ethyl glyoxylate, greatly enhancing the electrophilicity of ethyl glyoxylate and effectively increasing the asymmetric induction of the aldol reaction. Additionally, the large side group‐bearing tert‐leucine is also essential to high enantioselectivity. The reaction was successfully performed on 50 mmol scale with no decrease in the yield and enantioselectivity, showing potential for the chemical production of the pharmaceutical intermediate (R)‐pantolactone with high yield and enantiopurity in an eco‐friendly method.
Polymorphie und schnelle Kalium‐Ionenleitung im Phosphidosilicat KSi2P3 mit T5 Supertetraedern
Authors: Haffner Arthur , Hatz Anna‐Katharina , Zeman Otto E. O. , Hoch Constantin , Lotsch Bettina V. , Johrendt Dirk 
Published: March 2021

AbstractDie Feststoffbatterie (all‐solid‐state‐battery, ASSB) ist ein vielversprechender Kandidat für die elektrochemische Energiespeicherung. Angesichts der begrenzten Verfügbarkeit von Lithium werden alternative Systeme auf Basis reichlich verfügbarer und günstiger Elemente gesucht. Neben den bereits gut untersuchten Natriumverbindungen bieten die bisher kaum erforschten Kaliumverbindungen ebenso die Vorteile geringer Kosten und eines großen elektrochemischen Spannungsbereiches. Hier berichten wir hier über die Synthese und Kristallstruktur des Kaliumionenleiters T5‐KSi2P3. Diese Verbindung besteht aus SiP4‐Tetraedern, die interpenetrierende Netzwerke aus großen T5‐Supertetraedern bilden. Die Verbindung durchläuft bei 1020 °C einen rekonstruktiven Phasenübergang von der bekannten T3‐Struktur zu einer tetragonalen T5‐Modifikation. Beim Abkühlen treten weitere displazive enantiotrope Phasenübergänge bei etwa 155 °C und 80 °C auf. Die Kaliumionen befinden sich in großen Kanälen zwischen den T5‐Netzwerken und sind leicht beweglich. Die Ionenleitfähigkeit beträgt bis zu 2.6×10−4 S cm−1 bei 25 °C mit einer Aktivierungsenergie um 0.20 eV. Dies ist bemerkenswert hoch für einen Kaliumionenleiter bei Raumtemperatur und kennzeichnet KSi2P3 als ersten nicht‐oxidischen festen Kaliumionenleiter.
Collective Asymmetric Total Synthesis of C‐11 Oxygenated Cephalotaxus Alkaloids
Authors: Kim Jae Hyun , Jeon Hongjun , Park Choyi , Park Soojun , Kim Sanghee 
Published: March 2021

AbstractWhile numerous studies pertaining to the total synthesis of Cephalotaxus alkaloids have been reported, only two strategies have been reported to date for the successful synthesis of the C‐11 oxygenated subset, due to the additional synthetic challenge posed by the remote C‐11 stereocenter. Herein, we report the collective asymmetric total synthesis of C‐11 oxygenated Cephalotaxus alkaloids using a chiral proline both as a starting material and as the only chirality source. A tetracyclic advanced intermediate was synthesized in a highly stereoselective manner from l‐proline in 8 steps involving sequential chirality transfer steps such as a diastereoselective N‐alkylation, stereospecific Stevens rearrangement and intramolecular Friedel–Crafts reaction via an unusual O‐acyloxocarbenium intermediate. From a common intermediate, the asymmetric total synthesis of six C‐11 oxygenated Cephalotaxus alkaloids was completed by a series of oxidation state adjustments.
Time and volume‐ratio effect on reusable polybenzoxazole nanofiber oil sorption capacity investigated via machine learning
Authors: Oflaz Kamil , Oflaz Zarina , Ozaytekin Ilkay , Dincer Kevser , Barstugan Rabia 
Published: March 2021

AbstractDiesel oil sorption capacities (DOSCs) of polybenzoxazole/polyvinylidene fluoride nanofiber mats with four different groups (‐O‐, ‐S‐S‐, phenylene and diphenylene) in the main chain structures were investigated. Different experimental duration and diesel‐oil/tap‐water volume ratio pairs were used for diesel oil sorption. No degradation was observed in the nanofiber mat structures after diesel oil sorption. The characterizations of polybenzoxazole (PBO) nanofibers with high diesel oil selectivity were performed by scanning electron microscopy, atomic force microscopy, Fourier transform infrared spectroscopy, x‐ray diffraction, thermal gravimetric analysis, differential scanning calorimetry, Brunauer–Emmett–Teller (BET), and contact angle measurement analysis. According to the result of characterizations, superoleophilic and superhydrophobic nanofiber mats show high water contact angle value in the range of 132–140∘and show high separation efficiency. In this study, we integrated ensemble gradient boosting model (XGBoost) to predict the DOSC of sorbent nanofiber and obtain an optimal set of conditions to maximize the DOSC. The predicted PBO‐E sorbent at the 0.5 ratio of diesel‐oil/tap‐water measured at the end of the 3rd minute showed the most reliable and stable diesel oil sorption with at least 9.39 and at most 12.33 g/g sorbent with 95% of confidence.
CircRNA circ_0006892 regulates miR‐24/PHLPP2 axis to mitigate cigarette smoke extract‐induced bronchial epithelial cell injury
Authors: Zhang Chenying , Gu Shuangshuang , Kang Xiuwen 
Published: March 2021

AbstractChronic obstructive pulmonary disease (COPD) is a chronic airway disorder mainly resulted from cigarette smoke exposure. The dysregulated circular RNAs (circRNAs) are relevant to the pathogenesis of COPD. This study aims to explore the function and mechanism of circRNA hsa_circ_0006892 (circ_0006892) in cigarette smoke extract (CSE)‐induced bronchial epithelial injury. The lung tissues were collected from 17 nonsmokers and 23 smokers with COPD. The bronchial epithelial cells (BEAS‐2B and 16HBE) were stimulated via CSE. Circ_0006892, microRNA‐24 (miR‐24), and PH domain and leucine‐rich repeat protein phosphatase 2 (PHLPP2) abundances were examined via a quantitative reverse transcription polymerase chain reaction or Western blot. Cell viability, apoptosis, and inflammatory response were assessed via cell counting kit‐8 (CCK‐8), flow cytometry, and enzyme‐linked immunosorbent assay (ELISA). The target relationship of miR‐24 and circ_0006892 or PHLPP2 was tested via dual‐luciferase reporter analysis, RNA immunoprecipitation, and RNA pull‐down. Circ_0006892 expression was reduced in lung tissues of smokers with COPD and CSE‐stimulated bronchial epithelial cells. Circ_0006892 overexpression alleviated CSE‐induced viability reduction and promotion of apoptosis and inflammatory response. MiR‐24 was bound via circ_0006892, and miR‐24 overexpression reversed the effect of circ_0006892 on CSE‐induced injury. PHLPP2 was targeted via miR‐24, and miR‐24 knockdown mitigated CSE‐induced viability reduction and promotion of apoptosis and inflammatory response via regulating PHLPP2. Circ_0006892 could promote PHLPP2 expression via regulating miR‐24. Circ_0006892 attenuated CSE‐induced bronchial epithelial cell apoptosis and inflammatory response via regulating miR‐24/PHLPP2 axis.