bluuebunny/crossref_metadata_2025_split huggingface dataset:
Strategic Design for Sumanene‐Derived Organic Cathodes with Tailored Redox Activity
Authors: Jung Ku Hyun , Kim Ki Chul 
Published: January 2022

AbstractDespite the use of organic macromolecules in durable, high‐performance lithium‐ion battery cathodes, relevant studies are still lacking. Herein, sumanene, a representative macromolecule, and its derivatives are introduced through either individual or combined incorporation of two distinct functional groups, namely carbonyls and cyanides, to understand the effects of the functionalization strategy on their electrochemical redox properties. This computational investigation reveals that the combined incorporation of the two distinct redox‐active sites would synergistically improve the open‐circuit redox potential, ultimately leading to an exceptionally high theoretical performance of a sumanene‐derivative fully functionalized with carbonyl and cyanide. Furthermore, this study enables to draw meaningful conclusions on the three discharging stages, namely the fully charged, ongoing, and fully discharged stages. Clearly, the open‐circuit redox potential of a compound corresponding to the fully charged stage depends on its electron affinity that is dominantly contributed by the charging energy. During the discharging process, the redox potentials of the compounds gradually decrease with the increase in the number of bound Li atoms because of the Li‐induced weakening of its reductive ability owing to the continuous increase in its charging energy, leading to the cooperative contribution of charging and reorganization energies to the redox potential. At the end of the discharging process, the compound loses the cathodic activity with a negative redox potential, primarily owing to a sudden increase in solvation energy.
Protein Nanoparticles: Uniting the Power of Proteins with Engineering Design Approaches
Authors: Habibi Nahal , Mauser Ava , Ko Yeongun , Lahann Joerg 
Published: January 2022

AbstractProtein nanoparticles, PNPs, have played a long‐standing role in food and industrial applications. More recently, their potential in nanomedicine has been more widely pursued. This review summarizes recent trends related to the preparation, application, and chemical construction of nanoparticles that use proteins as major building blocks. A particular focus has been given to emerging trends related to applications in nanomedicine, an area of research where PNPs are poised for major breakthroughs as drug delivery carriers, particle‐based therapeutics or for non‐viral gene therapy.
Stable Cu Catalysts Supported by Two‐dimensional SiO2 with Strong Metal–Support Interaction
Authors: Wang Shenghua , Feng Kai , Zhang Dake , Yang Deren , Xiao Mengqi , Zhang Chengcheng , He Le , Yan Binhang , Ozin Geoffrey A. , Sun Wei 
Published: January 2022

AbstractCu‐based catalysts exhibit excellent performance in hydrogenation reactions. However, the poor stability of Cu catalysts under high temperatures has restricted their practical applications. The preparation of stable Cu catalysts supported by SiO2 with strong metal–support interaction (SMSI) has thus aroused great interest due to the high abundance, low toxicity, feasible processability, and low cost of SiO2. The challenge in the construction of such SMSI remains to be the inertness of SiO2. Herein, a simple and scalable method is developed to prepare 2D silica (2DSiO2) supported Cu catalysts with SMSI by carefully manipulating the topological exfoliation of CaSi2 with CuCl2 and thereafter calcination. The prepared Cu‐2DSiO2 catalysts with the unique encapsulated Cu nanoparticles exhibit excellent activity and long‐term stability in high‐temperature CO2 hydrogenation reactions. This feasible and low‐cost solution for stabilizing Cu catalysts might shed light on their realistic applications.
Distinctive Deep‐Level Defects in Non‐Stoichiometric Sb2Se3 Photovoltaic Materials
Authors: Lian Weitao , Cao Rui , Li Gang , Cai Huiling , Cai Zhiyuan , Tang Rongfeng , Zhu Changfei , Yang Shangfeng , Chen Tao 
Published: January 2022

AbstractCharacterizing defect levels and identifying the compositional elements in semiconducting materials are important research subject for understanding the mechanism of photogenerated carrier recombination and reducing energy loss during solar energy conversion. Here it shows that deep‐level defect in antimony triselenide (Sb2Se3) is sensitively dependent on the stoichiometry. For the first time it experimentally observes the formation of amphoteric SbSe defect in Sb‐rich Sb2Se3. This amphoteric defect possesses equivalent capability of trapping electron and hole, which plays critical role in charge recombination and device performance. In comparative investigation, it also uncovers the reason why Se‐rich Sb2Se3 is able to deliver high device performance from the defect formation perspective. This study demonstrates the crucial defect types in Sb2Se3 and provides a guidance toward the fabrication of efficient Sb2Se3 photovoltaic device and relevant optoelectronic devices.
Detection of secondary upper gastrointestinal tract cancer during follow‐up esophagogastroduodenoscopy after gastrectomy for gastric cancer
Authors: Nakane Kosuke , Fujiya Keiichi , Terashima Masanori , Kawabata Takanori , Matsumoto Yosuke , Kamiya Satoshi , Hikage Makoto , Tanizawa Yutaka , Ono Hiroyuki , Bando Etsuro 
Published: January 2022

AbstractAimEsophagogastroduodenoscopy (EGD) may contribute to early detection of secondary cancer in the upper gastrointestinal tract although the clinical relevance of follow‐up after gastrectomy remains unclear. This study aimed to elucidate the effectiveness of follow‐up EGD by investigating the incidence of secondary cancer in any part of the upper gastrointestinal tract.MethodsData from 1438 patients who underwent curative partial gastrectomy for primary gastric cancer between 2008 and 2014 and follow‐up EGD at least once during a 5‐year follow‐up period were retrospectively reviewed. Incidence rates of remnant gastric cancer, laryngeal cancer, and esophageal cancer detected after follow‐up EGD were determined, and risk factors for secondary cancers were examined. The characteristics of clinicopathological diagnoses of secondary cancers were reviewed and compared according to the frequency of follow‐up EGD.ResultsThe average annual frequency of EGD was 0.7, while the 5‐year cumulative incidence rates of remnant gastric cancer and secondary laryngeal and esophageal cancers were 2.9% and 1.3%, respectively. Risk factors for remnant gastric cancer included heavy smoking, proximal gastrectomy, and tumor size ≥ 30 mm. All secondary cancers were resectable upon diagnosis, with endoscopically resectable cancer accounting for 81.0% of cases. Our results found a significantly higher proportion of endoscopically resectable cancers during regular follow‐up than during infrequent follow‐up.ConclusionsFollow‐up EGD can be a useful modality for detecting secondary upper gastrointestinal tract cancer, likely leading to curative treatment for secondary cancer. Focusing on patients presenting with risk factors may increase the value of follow‐up EGD after gastrectomy.
Efficient surrogates construction of chemical processes: Case studies on pressure swing adsorption and gas‐to‐liquids
Authors: Hao Zhimian , Zhang Chonghuan , Lapkin Alexei A. 
Published: January 2022

AbstractWe propose a sequential sampling approach to training statistical digital twins. This approach is relevant for real‐world engineering problems with expensive data generation. Prerequisite for building surrogates is sufficient data; however, oversampling does not improve regression accuracy. The time for data generation may be reduced by: (a) applying a classifier to improve data quality and avoid evaluation of infeasible inputs, and (b) employing dynamic sampling linked to regression quality. In dynamic sampling, the initial sampling rate is large to generate enough data for surrogate regression in a few iterations; the sampling rate gradually slows down with the improvement of the iteratively refined surrogate. A dynamic process and a steady‐state process from the field of carbon capture and utilization are used as case studies: pressure swing adsorption (PSA) and gas‐to‐liquids (GTL). The computational costs for surrogates generation are reduced by 86% for PSA and 51% for GTL, compared with employing a static sampling rate.
Robust graphene/poly(vinyl alcohol) aerogel for high‐flux and high‐purity separation of water‐in‐oil emulsion and its computational fluid dynamic simulation
Authors: Yang Yu , Ren Zhiying , Lin Youxi , Li Linlin , Pan Ling , Qin Hongling , Hou Linxi 
Published: January 2022

AbstractDue to the trade‐off between purity and flux, the development of high‐purity, high‐flux oil–water separation materials is still an arduous challenge. Herein, to achieve emulsion separation with high purity and high permeability, fluorinated graphene/poly(vinyl alcohol) aerogel (FGPA) with strong honeycomb was obtained via a facile freeze‐drying method, and the separation mechanism was investigated via computational fluid dynamics (CFDs) simulation. The as‐prepared FGPA exhibited superhydrophobicity‐superoleophobicity and cyclic compression stability. Under the complex pore and superhydrophobicity, FGPA could separate water‐in‐oil emulsions with droplet sizes several times smaller than their own aperture only under gravity with ultrahigh flux (3255 L m−2 h−1) and ultrahigh purity (99.9%). Also, the separation process as visualized using simulations revealed that the vortex accelerates the demulsification behavior and promotes the gathering of water droplets rebounding on the superhydrophobic surface, so that the water droplets are intercepted. Therefore, FGPA has broad practical application potential in high‐flux and high‐purity oil–water emulsion separation.
Exacerbation of mild lung disorders to lethal pulmonary hypoplasia by a noncoding hypomorphic SNV in a lung‐specific enhancer in trans to the frameshifting TBX4 variant
Authors: Yıldız Bölükbaşı Esra , Karolak Justyna A. , Szafranski Przemyslaw , Gambin Tomasz , Murik Omer , Zeevi David A. , Altarescu Gheona , Stankiewicz Paweł 
Published: January 2022

AbstractVariants involving TBX4 are associated with a wide variety of disorders, including pulmonary arterial hypertension, ischiocoxopodopatellar syndrome (ICPPS)/small patella syndrome (SPS), lethal lung developmental disorders (LLDDs) in neonates, heart defects, and prenatally lethal posterior amelia with pelvic and pulmonary hypoplasia syndrome. The objective of our study was to elucidate the wide variable phenotypic expressivity and incomplete penetrance in a three‐generation family with a truncating variant in TBX4. In addition to exome and genome sequencing analyses, a candidate noncoding regulatory single nucleotide variant (SNV) within the lung‐specific TBX4 enhancer was functionally tested using an in vitro luciferase reporter assay. A heterozygous frameshift variant c.1112dup (p.Pro372Serfs*14) in TBX4 was identified in patients with mild interstitial lung disease (1), bronchiolitis obliterans (1), recurrent pneumothorax (1), ICPPS/SPS (1), LLDD (2), and in unaffected individuals (4). In two deceased neonates with LLDD, we identified a noncoding SNV rs62069651‐C located in trans to the mutated TBX4 allele that reduced the TBX4 promoter activity by 63% in the reporter assay. Our findings provide a functional evidence for the recently reported model of complex compound inheritance in which both TBX4 coding and in trans noncoding hypomorphic variants in the lung‐specific enhancer of TBX4 contribute to LLDD.
Exploring sexual dimorphism of human occipital and temporal bones through geometric morphometrics in an identified Western‐European sample
Authors: Boucherie Alexandra , Chapman Tara , García‐Martínez Daniel , Polet Caroline , Vercauteren Martine 
Published: January 2022

AbstractSex estimation is a paramount step of bioprofiling in both forensic anthropology and osteoarchaeology. When the pelvis is not optimally preserved, anthropologists commonly rely on the cranium to accurately estimate sex. Over the last decades, the geometric morphometric (GM) approach has been used to determine sexual dimorphism of the crania, in size and shape, overcoming some difficulties of traditional visual and metric methods. This article aims to investigate sexual dimorphism of the occipital and temporal region through GM analysis in a metapopulation of 50 Western‐European identified individuals. Statistical analyses were performed to compare centroid size and shape data between sexes through the examination of distinct functional modules. Regression and Procrustes ANOVA were used to examine allometric and asymmetrical implications. Discriminant functions, combining size and shape data, were established. Significant dimorphism in size was found, with males having larger crania, confirming the major influence size has on cranial morphology. Allometric relationships were found to be statistically significant in both right and left temporal bones while shape differences between sexes were only significant on the right temporal bone. The visualization of the mean consensus demonstrated that males displayed a larger mastoid process associated with a reduced mastoid triangle and less projected occipital condyles. This exploratory study confirms that GM analysis represents an effective way to quantitatively capture shape of dimorphic structures, even on complex rounded ones such as the mastoid region. Further examination in a larger sample would be valuable to design objective visualization tools that can improve morphoscopic sex estimation methods.
APP accumulates with presynaptic proteins around amyloid plaques: A role for presynaptic mechanisms in Alzheimer's disease?
Authors: Jordà‐Siquier Tomàs , Petrel Melina , Kouskoff Vladimir , Smailovic Una , Cordelières Fabrice , Frykman Susanne , Müller Ulrike , Mulle Christophe , Barthet Gaël 
Published: January 2022

AbstractIn Alzheimer's disease (AD), the distribution of the amyloid precursor protein (APP) and its fragments other than amyloid beta, has not been fully characterized. Here, we investigate the distribution of APP and its fragments in human AD brain samples and in mouse models of AD in reference to its proteases, synaptic proteins, and histopathological features characteristic of the AD brain, by combining an extensive set of histological and analytical tools. We report that the prominent somatic distribution of APP observed in control patients remarkably vanishes in human AD patients to the benefit of dense accumulations of extra‐somatic APP, which surround dense‐core amyloid plaques enriched in APP‐Nter. These features are accentuated in patients with familial forms of the disease. Importantly, APP accumulations are enriched in phosphorylated tau and presynaptic proteins whereas they are depleted of post‐synaptic proteins suggesting that the extra‐somatic accumulations of APP are of presynaptic origin. Ultrastructural analyses unveil that APP concentrates in autophagosomes and in multivesicular bodies together with presynaptic vesicle proteins. Altogether, alteration of APP distribution and its accumulation together with presynaptic proteins around dense‐core amyloid plaques is a key histopathological feature in AD, lending support to the notion that presynaptic failure is a strong physiopathological component of AD.
Preliminary study on the safety and efficacy of a new polymyxin B‐immoblized resin column in treatment of LPS‐induced sepsis beagles
Authors: Li Yonggui , Yang Zhenggen , Hu Jialiang , Lin Zhennan 
Published: January 2022

AbstractBackgroundThis study aims to assess the safety and efficacy of direct hemoperfusion using a new polymyxin B‐immobilized resin column (disposable endotoxin adsorber, KCEA) in an endotoxin/ lipopolysaccharide (LPS)‐induced sepsis model.MethodsEighteen beagles were randomized into 1 intervention group (KCEA group, n = 6) and 2 control groups (sham group and model group, n = 6 each). Sepsis was induced by continuous intravenous application of 0.5 mg/kg body weight of endotoxin for 60 min. An extracorporeal hemoperfusion device made with KCEA for endotoxin adsorption was used. Model group beagles received standard treatment with fluids and vasoactive drugs, KCEA group beagles received standard treatment and direct hemoperfusion of KCEA for 2 h, and sham group beagles were treated with standard treatment and direct hemoperfusion of a sham column for 2 h.ResultsGood blood compatibility of KCEA was confirmed by assessing clinical parameters. Blood endotoxin peak levels in the KCEA group were significantly lower, resulting in a significant suppression of IL‐6, TNF‐α and procalcitonin, which improved mean arterial pressure and significantly lowered vasopressor demand, thereby protecting organ function and improving survival time and rate. In the KCEA group, MAP was significantly higher over 6 h than those recorded both in the sham group and model group. The 7‐day survival rates of the KCEA, sham and model groups were 50%, 0% and 0%, respectively.ConclusionKCEA hemoadsorption was effective at detoxifying circulatory endotoxin and inflammatory mediators and contributed to the decreased mortality rate in the sepsis beagles.
Accelerated Mechanochemistry in Helical Polymers
Authors: Zhang Hang , Diesendruck Charles E. 
Published: January 2022

AbstractPolymer chains, if long enough, are known to undergo bond scission when mechanically stressed. While the mechanochemical response of random coils is well understood, biopolymers and some key synthetic chains adopt well‐defined secondary structures such as helices. To understand covalent mechanochemistry in such structures, poly(γ‐benzyl glutamates) are prepared while regulating the feed‐monomer chirality, producing chains with similar molecular weights and backbone chemistry but different helicities. Such chains are stressed in solution and their mechanochemistry rates compared by following molecular weight change and using a rhodamine mechanochromophore. Results reveal that while helicity itself is not affected by the covalent bond scissions, chains with higher helicity undergo faster mechanochemistry. Considering that the polymers tested differ only in conformation, these results indicate that helix‐induced chain rigidity improves the efficiency of mechanical energy transduction.
Rationales Design von Phe‐BODIPY‐Aminosäuren als fluorogene Bausteine für den peptidbasierten Nachweis von Candida‐Infektionen im Harntrakt
Authors: Mendive‐Tapia Lorena , Mendive‐Tapia David , Zhao Can , Gordon Doireann , Benson Sam , Bromley Michael J. , Wang Wei , Wu Jun , Kopp Adelina , Ackermann Lutz , Vendrell Marc 
Published: January 2022

AbstractPilzinfektionen, die durch Candida‐Arten verursacht werden, gehören zu den häufigsten Infektionen bei Krankenhauspatienten. Die derzeitigen Methoden zum Nachweis von Candida‐Pilzzellen in klinischen Proben beruhen jedoch auf zeitaufwändigen Analysen, die eine schnelle und zuverlässige Diagnose erschweren. In diesem Beitrag beschreiben wir die rationale Entwicklung neuer Phe‐BODIPY‐Aminosäuren als kleine fluorogene Bausteine und ihre Anwendung zur Erzeugung fluoreszierender antimikrobieller Peptide für die schnelle Markierung von Candida‐Zellen im Urin. Mit Hilfe von computergestützten Berechnungen haben wir das fluorogene Verhalten von BODIPY‐substituierten aromatischen Aminosäuren analysiert und Bioaktivitäts‐ und konfokale Mikroskopieexperimente bei verschiedenen Stämmen durchgeführt, um den Nutzen und die Vielseitigkeit von Peptiden mit Phe‐BODIPYs zu bestätigen. Schließlich haben wir einen einfachen und sensitiven fluoreszensbasierten Test zum Nachweis von Candida albicans in menschlichen Urinproben entwickelt.
Anchoring Ionic Liquid in Copper Electrocatalyst for Improving CO2 Conversion to Ethylene
Authors: Sha Yufei , Zhang Jianling , Cheng Xiuyan , Xu Mingzhao , Su Zhuizhui , Wang Yanyue , Hu Jingyang , Han Buxing , Zheng Lirong 
Published: January 2022

AbstractElectrochemical conversion of CO2 to valuable fuels is appealing for CO2 fixation and energy storage. The Cu‐based catalysts feature unique superiorities, but achieving high ethylene selectivity is still restricted. In this study, we propose the anchoring of an ionic liquid (IL) on a Cu electrocatalyst for improving the electrochemical CO2 reduction to ethylene. In a water‐based electrolyte and a commonly used H‐type cell, a high ethylene Faradaic efficiency of 77.3 % was achieved at −1.49 V (vs. RHE). Experimental and theoretical studies reveal that an IL can modify the electronic structure of a Cu catalyst through its interaction with Cu, making it more conducive to *CO dimerization for ethylene formation.
Construction of an Autocatalytic Hybridization Assembly Circuit for Amplified In Vivo MicroRNA Imaging
Authors: Wang Huimin , He Yuqiu , Wei Jie , Wang Hong , Ma Kang , Zhou Yangjie , Liu Xiaoqing , Zhou Xiang , Wang Fuan 
Published: January 2022

AbstractLowly expressed analyte in complex cytoplasmic milieu necessitates the development of non‐enzymatic autocatalytic DNA circuits with high amplification and anti‐interference performance. Herein, we engineered a versatile and robust stimuli‐responsive autocatalytic hybridization assembly (AHA) circuit for high‐performance in vivo bioanalysis. Under a moderately confined condition, the initiator motivated the autonomous and cooperative cross‐activation of cascade hybridization reaction and catalytic DNA assembly for generating an exponentially amplified readout without the parasite steric hindrance and random diffusion side effects. The AHA circuit was systematically investigated by a series of experimental studies and theoretical simulations. The successively guaranteed target recognition and synergistically accelerated signal‐amplification enabled the sensitive and selective detection of analyte, and realized the robust miRNA imaging in living cells and mice. This autocatalytic DNA circuit could substantially expand the toolbox for accurate diagnosis and programmable therapeutics.
Ammonium nickel‐cobalt phosphate nanoflowers on highly conductive carbon fibers as an electrode material for enhanced electrochemical performance supercapacitors
Authors: Ma Shaoqun , Xiang Dong , Wang Yue , Hao Xiyuan , Li Hongzheng , Liu Zilong , Zhang Tianqi , Yang Jiukai , Zhang Guofeng 
Published: January 2022

AbstractThe nickel cobalt ammonium phosphate (NH4(Ni, Co)PO4)/carbon fibers (CFs) electrode materials were prepared by a hydrothermal method. The nanoflower‐like active materials (NH4(Ni, Co)PO4) have an average particle size of about 500 nm, which are uniformly and tightly dispersed on the surface of CFs. The specific capacitance of the composite electrode NCCF‐3 with a molar ratio of Co and Ni of 1:1 is as high as 811.1 F·g−1 at the current density of 1.25 A·g−1. Meanwhile, the electrochemical performance of NCCF‐3 exhibits a good reversibility and batter stability of 89.1% capacitance retention after 2000 cycles. The maximum energy density of NCCF‐3 is 20.28 Wh·kg−1 at the power density of 189.17 W·kg−1. The electric double‐layer of the high‐conductivity CFs combined with the pseudocapacitance of NH4(Ni, Co)PO4 will help to improve their electrochemical performances. The NCCF‐3 electrode materials, which can effectively improve the capacitance and stability, are a potential composite electrode for the applications of a supercapacitor.