bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optical Outcoupling Efficiency of Organic Light‐Emitting Diodes with a Broad Recombination Profile
Authors: Li Yungui , Kotadiya Naresh B. , van der Zee Bas , Blom Paul W. M. , Wetzelaer Gert‐Jan A. H. 
Published: March 2021

AbstractAlthough a broadened recombination zone is beneficial for the lifetime of organic light‐emitting diodes (OLEDs), its effect on the optical outcoupling efficiency is unknown. Here, a numerical model to simulate the fraction of photons coupled to air for devices with a broad recombination zone is presented. It is demonstrated that the total outcoupling can be calculated as the integral of the outcoupling efficiency over different positions of emitting dipoles, weighted by the sum‐normalized recombination profile, as obtained from electrical modeling. Using single‐layer OLEDs based on the thermally delayed activated fluorescence emitter 9,10‐bis(4‐(9H‐carbazol‐9‐yl)‐2,6‐dimethylphenyl)‐9,10‐diboraanthracene (CzDBA) as a model system, it is demonstrated that an outcoupling efficiency to the air mode as high as ≈26% can be obtained. These simulations are validated with experiments on CzDBA OLEDs of different thickness. The results show that single‐layer devices with a broadened emission zone can achieve similar outcoupling efficiency to multilayer OLEDs with an optimized confined emission zone, establishing a route to efficient, stable, and simplified OLEDs.
Confined Synthesis of Stable and Uniform CsPbBr3 Nanocrystals with High Quantum Yield up to 90% by High Temperature Solid‐State Reaction
Authors: Zhang Qinggang , Zheng Weilin , Wan Qun , Liu Mingming , Feng Xiuping , Kong Long , Li Liang 
Published: March 2021

AbstractFor the display applications of perovskite nanocrystals (NCs), the photoluminescence quantum yield (PLQY), emission linewidth, and operational stability are the main parameters that directly affect the performance of the optoelectronic device. High‐temperature solid‐state synthesis has been regarded as an eco‐friendlier process to prepare perovskite NCs than colloidal synthesis. However, it is relatively difficult to control the sizes and size distribution of NCs at high temperatures, which usually results in a lower PLQY and wider emission. Here, highly stable CsPbBr3 NCs with a high PLQY up to 93% and a narrow emission linewidth of 18 nm are successfully prepared by a hard‐template solid‐state synthesis at high temperature (600 °C). It is found that the precisely confined growth of NCs in the thermally stable and uniform pores of the mesoporous silica (MS) template is the main reason to achieve the high PLQY and narrow emission, and the pre‐hydrolysis sealing strategy contributes to the exceptional stability. More surprisingly, the emission peak intensity of CsPbBr3/MS@SiO2 is 3.8 times higher than that of the commercialized silicate green phosphor when encapsulated on the blue‐chip with the same absorbance at 450 nm, which makes it an ideal down‐conversion emitter for display applications.
Perspectives of Organic and Perovskite‐Based Spintronics
Authors: Privitera Alberto , Righetto Marcello , Cacialli Franco , Riede Moritz K. 
Published: March 2021

AbstractSpin‐related phenomena in optoelectronic materials can revolutionize several technological applications in the areas of data processing and storage, quantum computing, lighting, energy harvesting, sensing, and healthcare. A fundamental boost to this promising field can be envisaged thanks to the use of two emerging materials, which have recently been receiving increasing scientific attention: organic semiconductors (OSCs) and halide perovskites (HPs). Here, the first progress in the resulting fields, organic‐ and perovskite‐based spintronics, is reviewed, which will enable the manipulation of spin, charges, and photons in spin/optoelectronic devices. A link between these two classes of materials is created by highlighting the pros and cons of each technology, and their potential applications in new multifunctional spintronic devices are discussed. Current challenges in the field are also outlined, and convenient approaches to overcome them are proposed.
Physical Vapor Deposition in Solid‐State Battery Development: From Materials to Devices
Authors: Lobe Sandra , Bauer Alexander , Uhlenbruck Sven , Fattakhova‐Rohlfing Dina 
Published: March 2021

AbstractThis review discusses the contribution of physical vapor deposition (PVD) processes to the development of electrochemical energy storage systems with emphasis on solid‐state batteries. A brief overview of different PVD technologies and details highlighting the utility of PVD for the fabrication and characterization of individual battery materials are provided. In this context, the key methods that have been developed for the fabrication of solid electrolytes and active electrode materials with well‐defined properties are described, and demonstrations of how these techniques facilitate the in‐depth understanding of fundamental material properties and interfacial phenomena as well as the development of new materials are provided. Beyond the discussion of single components and interfaces, the progress on the device scale is also presented. State‐of‐the‐art solid‐state batteries, both academic and commercial types, are assessed in view of energy and power density as well as long‐term stability. Finally, recent efforts to improve the power and energy density through the development of 3D‐structured cells and the investigation of bulk cells are discussed.
Intrinsically Nonflammable Ionic Liquid‐Based Localized Highly Concentrated Electrolytes Enable High‐Performance Li‐Metal Batteries
Authors: Wang Zhicheng , Zhang Fengrui , Sun Yiyang , Zheng Lei , Shen Yanbin , Fu Daosong , Li Wanfei , Pan Anran , Wang Lei , Xu Jingjing , Hu Jianchen , Wu Xiaodong 
Published: March 2021

AbstractThe development of high‐performance Li‐metal batteries (LMBs) requires advanced electrolytes that simultaneously possess high safety, high ionic conductivity, wide electrochemical window, and good ability to suppress Li dendrite growth. Herein an intrinsically nonflammable ionic liquid‐based localized highly concentrated electrolyte (LHCE) composed of lithium bis(fluorosulfonyl)imide (LiFSI) salt, N‐methyl‐N‐propyl‐piperidinium bis(fluorosulfonyl)imide ([PP13][FSI]) as ionic liquid solvent, and 1,1,2,2‐tetrafluoroethyl‐2,2,3,3‐tetrafluoropropylether (HFE) as diluent solvent is designed. The introduction of HFE greatly decreases the viscosity and cost of the pure ionic liquid electrolyte, improves its ionic conductivity, and enhances its ability to wet the separator surface. The Li+ solvation structure, Li deposition behavior, and formation of the solid electrolyte interphase (SEI) layer in LHCE are systematically investigated by using Raman spectroscopy, theoretical simulations, scanning electron microscopy, and X‐ray photoelectron spectroscopy. A rational mechanism is suggested for the stable SEI formation and the homogeneous Li deposition behavior. Due to its excellent ability to suppress Li dendrites, the LHCE exhibits a high average Coulombic efficiency (99.4% over 800 cycles in the Cu/Li cell), extremely stable cycling performance (10 mA cm−2 over 5000 cycles in the Li/Li symmetric cell), and excellent cycling performance and rate capability in the LMB systems of LiFePO4 (LFP)/Li and LFP/Li@Cu.
Metal/Covalent‐Organic Framework Based Cathodes for Metal‐Ion Batteries
Authors: Kong Lingjun , Liu Ming , Huang Hui , Xu Yunhua , Bu Xian‐He 
Published: March 2021

AbstractMetal‐organic frameworks (MOFs) and covalent‐organic frameworks (COFs) are two emerging families of functional materials used in many fields. Advantages of both include compositional designability, structural diversity, and high porosity, which offer immense possibilities in the search for high‐performance electrode materials for metal‐ion batteries. A large number of MOF/COF‐based cathode materials have been reported. Despite these advantageous features and research advances, MOFs/COFs and their derivatives face various challenges as cathode materials. In this review, an overview of the progress of MOF/COF‐based cathodes for advanced metal‐ion batteries is presented, including lithium‐ion batteries and other nascent technologies, such as sodium‐ion batteries, zinc‐ion batteries, aluminum‐ion batteries, and magnesium‐ion batteries. Research advances on the cathodes of MOFs/COFs and their derivatives are summarized in terms of active sites, structural design, and protective coatings. Perspectives and directions on the future development of MOF/COF‐based cathodes are outlined for meeting the requirements of practical applications.
Mass transfer in 3D‐printed electrolyzers: The importance of inlet effects
Authors: Weusten Stéphane J. C. , Murrer Luc C. E. M. , de Groot Matheus T. , van der Schaaf John 
Published: March 2021

AbstractThis article investigates the effect of inlet shape, entrance length, and turbulence promoters on mass transfer by using 3D‐printed electrolyzers. Our results show that the inlet design can promote turbulence and lead to an earlier transition to turbulent flow. The Reynolds number at which the transition occurs can be predicted by the ratio of the cross‐sectional area of the inlet to the cross‐sectional area of the electrolyzer channel. A longer entrance length results in more laminar behavior and a later transition to turbulent flow. With an entrance length of 550 mm, the inlet design did no longer affect the mass transfer performance significantly. The addition of gyroid type turbulence promoters resulted in a factor of 2 to 4 increase in mass transfer depending on inlet design, entrance length, and the type of promoter. From one configuration to another, there was a minimal variation in pressure drop (<1600 Pa).
Advances in genomic diagnosis of a large cohort of Egyptian patients with disorders of sex development
Authors: Mazen Inas , Mekkawy Mona , Kamel Alaa , Essawi Mona , Hassan Heba , Abdel‐Hamid Mohamed , Amr Khalda , Soliman Hala , El‐Ruby Mona , Torky Ahmed , El Gammal Mona , Elaidy Aya , Bashamboo Anu , McElreavey Kenneth 
Published: March 2021

AbstractDisorders/differences of sex development (DSD) comprise a group of congenital disorders that affect the genitourinary tract and usually involve the endocrine and reproductive system. The aim of this work was to identify genetic variants responsible for disorders of human urogenital development in a cohort of Egyptian patients. This three‐year study included 225 patients with various DSD forms, referred to the genetic DSD and endocrinology clinic, National Research Centre, Egypt. The patients underwent thorough clinical examination, hormonal and imaging studies, detailed cytogenetic and fluorescence in situ hybridization analysis, and molecular sequencing of genes known to commonly cause DSD including AR, SRD5A2, 17BHSD3, NR5A1, SRY, and WT1. Whole exome sequencing (WES) was carried out for 18 selected patients. The study revealed a high rate of sex chromosomal DSD (33%) with a wide array of cytogenetic abnormalities. Sanger sequencing identified pathogenic variants in 33.7% of 46,XY patients, while the detection rate of WES reached 66.7%. Our patients showed a different mutational profile compared with that reported in other populations with a predominance of heritable DSD causes. WES identified rare and novel pathogenic variants in NR5A1, WT1, HHAT, CYP19A1, AMH, AMHR2, and FANCA and in the X‐linked genes ARX and KDM6A. In addition, digenic inheritance was observed in two of our patients and was suggested to be a cause of the phenotypic variability observed in DSD.
General, Divergent Platform for Diastereoselective Synthesis of trans‐Cyclooctenes with High Reactivity and Favorable Physiochemical Properties**
Authors: Pigga Jessica E. , Rosenberger Julia E. , Jemas Andrew , Boyd Samantha J. , Dmitrenko Olga , Xie Yixin , Fox Joseph M. 
Published: March 2021

Abstracttrans‐Cyclooctenes (TCOs) are essential partners in the fastest known bioorthogonal reactions, but current synthetic methods are limited by poor diastereoselectivity. Especially hard to access are hydrophilic TCOs with favorable physicochemical properties for live cell or in vivo experiments. Described is a new class of TCOs, “a‐TCOs”, prepared in high yield by stereocontrolled 1,2‐additions of nucleophiles to trans‐cyclooct‐4‐enone, which itself was prepared on a large scale in two steps from 1,5‐cyclooctadiene. Computational transition‐state models rationalize the diastereoselectivity of 1,2‐additions to deliver a‐TCO products, which were also shown to be more reactive than standard TCOs and less hydrophobic than even a trans‐oxocene analogue. Illustrating the favorable physicochemical properties of a‐TCOs, a fluorescent TAMRA derivative in live HeLa cells was shown to be cell‐permeable through intracellular Diels–Alder chemistry and to wash out more rapidly than other TCOs.
Aptamer Switches Regulated by Post‐Transition/Transition Metal Ions
Authors: Billet Blandine , Chovelon Benoit , Fiore Emmanuelle , Oukacine Farid , Petrillo Mel‐Alexandre , Faure Patrice , Ravelet Corinne , Peyrin Eric 
Published: March 2021

AbstractWe introduced an aptamer switch design that relies on the ability of post‐transition/transition metal ions to trigger, through their coordination to nucleobases, substantial DNA destabilization. In the absence of molecular target, the addition of one such metal ion to usual aptamer working solutions promotes the formation of an alternative, inert DNA state. Upon exposure to the cognate compound, the equilibrium is shifted towards the competent DNA form. The switching process was preferentially activated by metal ions of intermediate base over phosphate complexation preference (i.e. Pb2+, Cd2+) and operated with diversely structured DNA molecules. This very simple aptamer switch scheme was applied to the detection of small organics using the fluorescence anisotropy readout mode. We envision that the approach could be adapted to a variety of signalling methods that report on changes in the surface charge density of DNA receptors.
Controlling Oxygen Reduction Selectivity through Steric Effects: Electrocatalytic Two‐Electron and Four‐Electron Oxygen Reduction with Cobalt Porphyrin Atropisomers
Authors: Lv Bin , Li Xialiang , Guo Kai , Ma Jun , Wang Yanzhi , Lei Haitao , Wang Fang , Jin Xiaotong , Zhang Qingxin , Zhang Wei , Long Ran , Xiong Yujie , Apfel Ulf‐Peter , Cao Rui 
Published: March 2021

AbstractAchieving a selective 2 e− or 4 e− oxygen reduction reaction (ORR) is critical but challenging. Herein, we report controlling ORR selectivity of Co porphyrins by tuning only steric effects. We designed Co porphyrin 1 with meso‐phenyls each bearing a bulky ortho‐amido group. Due to the resulted steric hinderance, 1 has four atropisomers with similar electronic structures but dissimilar steric effects. Isomers αβαβ and αααα catalyze ORR with n=2.10 and 3.75 (n is the electron number transferred per O2), respectively, but ααββ and αααβ show poor selectivity with n=2.89–3.10. Isomer αβαβ catalyzes 2 e− ORR by preventing a bimolecular O2 activation path, while αααα improves 4 e− ORR selectivity by improving O2 binding at its pocket, a feature confirmed by spectroscopy methods, including O K‐edge near‐edge X‐ray absorption fine structure. This work represents an unparalleled example to improve 2 e− and 4 e− ORR by tuning only steric effects without changing molecular and electronic structures.
Circulatory histidine levels as predictive indicators of disease activity in takayasu arteritis
Authors: Kumar Umesh , Mehta Pankti , Kumar Sandeep , Jain Avinash , Guleria Anupam , Kumar R Venkatesh , Misra Ramnath , Kumar Dinesh 
Published: March 2021

AbstractBackground and objectiveQuantitative assessment of disease activity is important for effective management of patients with autoimmune inflammatory diseases (AIDs) including Takayasu arteritis (TA). Histidine supplementation alleviates inflammation and has strong anti‐oxidative effects as well. The present study aims to evaluate the diagnostic potential of circulatory histidine for predicting disease activity in TA.MethodsThe serum metabolic profiles on 98 TA‐patients and 77 normal controls (NC) samples were measured at high‐resolution 800 MHz NMR spectrometer employing standard 1D‐1H‐CPMG NMR experiments. The NMR spectral data were processed and concentrations of histidine and other circulatory metabolites were estimated with respect to formate (as an internal reference) and compared using ANOVA based on Tukey's multiple comparison test and statistical significance was considered at P‐value < 0.05. The correlations of histidine with plasma CRP and ESR levels were evaluated using Spearman‐r method. Data were expressed as median (interquartile‐range [IQR]).ResultsHistidine levels were significantly decreased in active TA patients (23.90; IQR:16.10) compared to both inactive TA patients (35.50, IQR:24.30) and NC (42.80, IQR:22.10), whereas there was no significant difference between inactive TA and NC. For TA patients, the histidine levels correlated negatively with clinical markers of inflammation, that is, ESR (r = ‐0.19, P < .078) and with the CRP (r = ‐0.26, P < .013). Further, the receiver‐operating‐characteristic (ROC) curve analysis was performed to test the diagnostic potential of histidine for differentiating active from inactive disease. The area under the ROC curve (AUROC) value equal to 0.65 [95% CI = 0.54‐0.76] revealed its moderate discriminatory ability. Compared to other circulatory metabolites, the discriminatory performance of histidine was also found to be in the moderate range (highest AUROC‐value of 0.76 was found for glutamine‐to‐glucose ratio (QGR).ConclusionThe study demonstrated the altered circulatory histidine levels in TA patients that may serve as a surrogate marker for improving the diagnostic screening of active and inactive TA patients.
Superior Pebax‐1657/amine‐modified halloysite nanotubes mixed‐matrix membranes to improve the CO2/CH4 separation efficiency
Authors: Ahmadi Seyed Mohammad Ali , Mohammadi Toraj , Azizi Navid 
Published: March 2021

AbstractIn the present study, halloysite nanotubes (HNTs) were firstly functionalized using N‐β‐(aminoethyl)‐γ‐aminopropyltrimethoxy silane and then employed as nanofillers to fabricate mixed‐matrix membranes including poly (ether‐block‐amide) polymer as the primary material. To characterize the HNTs, as well as the obtained membranes, thermal gravimetric analysis, Fourier‐transform infrared spectroscopy, X‐ray powder diffraction, and Field emission scanning electron microscopy analyses were employed. Effects of the modified and pure HNTs loadings, as well as feed pressure on CH4 and CO2 permeabilities and ideal CO2/CH4 selectivity of the prepared membranes, were surveyed. The experimental permeation results indicated that incorporation of 1.5 wt% of amine‐functionalized HNTs into the polymer matrix improves CO2 permeability and the ideal selectivity by nearly 37 and 24%, respectively, due to the higher CO2 adsorption capacity of the amine‐functionalized HNTs.
An effective computational‐screening strategy for simultaneously improving both catalytic activity and thermostability of α‐l‐rhamnosidase
Authors: Li Lijun , Li Wenjing , Gong Jianye , Xu Yanyan , Wu Zheyu , Jiang Zedong , Cheng Yi‐Sheng , Li Qingbiao , Ni Hui 
Published: March 2021

AbstractCatalytic efficiency and thermostability are the two most important characteristics of enzymes. However, it is always tough to improve both catalytic efficiency and thermostability of enzymes simultaneously. In the present study, a computational strategy with double‐screening steps was proposed to simultaneously improve both catalysis efficiency and thermostability of enzymes; and a fungal α‐l‐rhamnosidase was used to validate the strategy. As the result, by molecular docking and sequence alignment analysis within the binding pocket, seven mutant candidates were predicted with better catalytic efficiency. By energy variety analysis, A355N, S356Y, and D525N among the seven mutant candidates were predicted with better thermostability. The expression and characterization results showed the mutant D525N had significant improvements in both enzyme activity and thermostability. Molecular dynamics simulations indicated that the mutations located within the 5 Å range of the catalytic domain, which could improve root mean squared deviation, electrostatic, Van der Waal interaction, and polar salvation values, and formed water bridge between the substrate and the enzyme. The study indicated that the computational strategy based on the binding energy, conservation degree and mutation energy analyses was effective to develop enzymes with better catalysis and thermostability, providing practical approach for developing industrial enzymes.
Identification of MEG8/miR‐378d/SOBP axis as a novel regulatory network and associated with immune infiltrates in ovarian carcinoma by integrated bioinformatics analysis
Authors: Lei Jian , He Zhen‐Yu , Wang Jun , Hu Min , Zhou Ping , Lian Chen‐Lu , Hua Li , Wu San‐Gang , Zhou Juan 
Published: March 2021

AbstractBackgroundTo investigate the potential molecular mechanism of ovarian cancer (OC) evolution and immunological correlation using the integrated bioinformatics analysis.MethodsData from the Gene Expression Omnibus was used to gain differentially expressed genes (DEGs). Gene Ontology and Kyoto Encyclopedia of Gene and Genome pathway analysis were completed by utilizing the Database for Annotation, Visualization, and Integrated Discovery. After multiple validations via The Cancer Genome Atlas (TCGA), Genotype‐Tissue Expression (GTEx) projects, the Human Protein Atlas, Kaplan–Meier (KM) plotter, and immune logical relationships of the key gene SOBP were evaluated based on Tumor Immune Estimation Resource, and Gene Set Enrichment Analysis (GSEA) software. Finally, the lncRNAs‐miRNAs‐mRNAs subnetwork was predicted by starBase, TargetScan, miRBD, and LncBase, individually. Correlation of expression and prognosis for mRNAs, miRNAs, and lncRNAs were confirmed by TCGA, Gene Expression Profiling Interactive Analysis 2 (GEPIA 2), starBase, and KM.ResultsA total of 192 shared DEGs were discovered from the four data sets, including 125 upregulated and 67 downregulated genes. Functional enrichment analysis presented that they were mainly enriched in cartilage development, pathway in PI3 K‐Akt signaling pathway. Lower expression of SOBP was the independent prognostic factor for inferior prognosis in OC patients. The downregulation of SOBP enhanced the infiltration levels of B cells, CD8+ T cells, Macrophage, Neutrophil, and Dendritic cells. GSEA also disclosed low SOBP showed a significantly associated with the activation of various immune‐related pathways. Finally, we first reported that the MEG8/miR‐378d/SOBP axis was linked to the development and prognosis of OC through regulating the cytokines pathway.ConclusionsOur study establishes a novel MEG8/miR‐378d/SOBP axis in the development and prognosis of OC, and the triple subnetwork probably affects the progression of the OC by regulating the cytokines pathway.