bluuebunny/crossref_metadata_2025_split huggingface dataset:
Precise Pore Space Partitions Combined with High‐Density Hydrogen‐Bonding Acceptors within Metal–Organic Frameworks for Highly Efficient Acetylene Storage and Separation
Authors: Xue Ying‐Ying , Bai Xiao‐Ying , Zhang Jing , Wang Ying , Li Shu‐Ni , Jiang Yu‐Cheng , Hu Man‐Cheng , Zhai Quan‐Guo 
Published: February 2021

AbstractThe high storage capacity versus high selectivity trade‐off barrier presents a daunting challenge to practical application as an acetylene (C2H2) adsorbent. A structure–performance relationship screening for sixty‐two high‐performance metal–organic framework adsorbents reveals that a moderate pore size distribution around 5.0–7.5 Å is critical to fulfill this task. A precise pore space partition approach was involved to partition 1D hexagonal channels of typical MIL‐88 architecture into finite segments with pore sizes varying from 4.5 Å (SNNU‐26) to 6.4 Å (SNNU‐27), 7.1 Å (SNNU‐28), and 8.1 Å (SNNU‐29). Coupled with bare tetrazole N sites (6 or 12 bare N sites within one cage) as high‐density H‐bonding acceptors for C2H2, the target MOFs offer a good combination of high C2H2/CO2adsorption selectivity and high C2H2uptake capacity in addition to good stability. The optimized SNNU‐27‐Fe material demonstrates a C2H2uptake of 182.4 cm3 g−1and an extraordinary C2H2/CO2dynamic breakthrough time up to 91 min g−1under ambient conditions.
The Sandarazols are Cryptic and Structurally Unique Plasmid‐Encoded Toxins from a Rare Myxobacterium**
Authors: Panter Fabian , Bader Chantal D. , Müller Rolf 
Published: February 2021

AbstractHerein, we describe a new plasmid found in Sandaracinus sp. MSr10575 named pSa001 spanning 209.7 kbp that harbors a cryptic secondary metabolite biosynthesis gene cluster (BGC). Activation of this BGC by homologous‐recombination‐mediated exchange of the native promoter sequence against a vanillate inducible system led to the production and subsequent isolation and structure elucidation of novel secondary metabolites, the sandarazols A–G. The sandarazols contain intriguing structural features and very reactive functional groups such as an α‐chlorinated ketone, an epoxyketone, and a (2R)‐2‐amino‐3‐(N,N‐dimethylamino)‐propionic acid building block. In‐depth investigation of the underlying biosynthetic machinery led to a concise biosynthetic model for the new compound family, including several uncommon biosynthetic steps. The chlorinated congener sandarazol C shows an IC50 value of 0.5 μm against HCT 116 cells and a MIC of 14 μm against Mycobacterium smegmatis, which points at the sandarazols’ potential function as defensive secondary metabolites or toxins.
Direct Catalytic Asymmetric Addition of Alkylnitriles to Aldehydes with Designed Nickel–Carbene Complexes
Authors: Saito Akira , Adachi Shinya , Kumagai Naoya , Shibasaki Masakatsu 
Published: February 2021

AbstractA direct catalytic asymmetric addition of acetonitrile to aldehydes that realizes over 90 % ee is the ultimate challenge in alkylnitrile addition chemistry. Herein, we report achieving high enantioselectivity by the strategic use of a sterically demanding NiII pincer carbene complex, which afforded highly enantioenriched β‐hydroxynitriles. This highly atom‐economical process paves the way for exploiting inexpensive acetonitrile as a promising C2 building block in a practical synthetic toolbox for asymmetric catalysis.
Characterizing the coalescence area of conjoined twins to elucidate congenital disorders in singletons
Authors: Boer Lucas L. , Schepens‐Franke Annelieke N. , Winter Eduard , Oostra Roelof‐Jan 
Published: February 2021

AbstractShared anomalies, always located close to the area of coalescence and observable in virtually every type of conjoined twinning, are currently seen as separate anomalies caused by mostly unknown and seemingly unrelated pathways rather than being connected to the twinning mechanism itself. Therefore, most (case) reports about conjoined twins are mere descriptions of (external) dysmorphologies lacking reflections on the possible origin of their concomitant anomalies. As we will demonstrate in this article, shared anomalies are influenced, and in some cases solely and sequentially explained, by interaction aplasia and neo‐axial orientation; two embryological mechanisms to which each set of conjoined twins is subjected and are responsible for their ultimate phenotypical fate. In this review, we consider how the ventral, lateral and caudal conjunction types and their intermediates determine the phenotypic presentation of the twins, including patterns of shared malformations and anomalies, which in themselves can be indistinguishable from those encountered in singleton cases. Hence, it can be hypothesized that certain anomalies in singletons originate in a fashion similar to that in conjoined twins.
Enhanced Sodium‐Ion Storage Performance of a 2D MoS2 Anode Material Coated on Carbon Nanotubes
Authors: Li Wanying , Bashir Tariq , Wang Jiaqi , Zhou Shaowen , Yang Shiqi , Zhao Jianqing , Gao Lijun 
Published: February 2021

AbstractMolybdenum disulfide (MoS2) is considered a promising anode material for sodium‐ion batteries (SIBs). However, it suffers from poor kinetics and rapid capacity decay. In this work, a coaxial heterostructure composed of MoS2 nanosheets coated on carbon nanotubes (CNTs) is reported, where the MoS2 layers are less stacked at the surface of the CNTs substrate with an enhanced interlayer spacing, which is prepared through a simple one‐pot hydrothermal preparation. The MoS2@CNTs composite material is proven to have superior rate performance as an anode material for SIBs, which delivers 508, 418, 359, 305, 258, and 183 mAh/g at current densities of 0.1, 0.2, 0.5, 1, 2, and 5 A/g, respectively, together with excellent cycling stability to retain 360 mAh/g after 400 cycles at 0.5 A/g, owing to the robust combination of MoS2 and CNT components. This work offers a way to synthesize heterostructured composite materials with great performance superiority for large‐scale energy storage systems.
Limiting Current Density of Oxygen Reduction under Ultrathin Electrolyte Layers: From the Micrometer Range to Monolayers
Authors: Zhong Xiankang , Schulz (née Uebel) Matthias , Wu Chun‐Hung , Rabe Martin , Erbe Andreas , Rohwerder Michael 
Published: February 2021

AbstractThe oxygen reduction reaction (ORR) under ultrathin electrolyte layers is a key reaction in many processes, from atmospheric corrosion to energy conversion in fuel cells. However, the ORR current under ultrathin electrolyte layers is difficult to measure using conventional electrochemical methods. Hence, reliable data are scarce for the micrometer range and totally missing for the sub‐micrometer range of the electrolyte layer thickness. Here, we report a novel hydrogen‐permeation‐based approach to measure the ORR current underneath thin and ultrathin electrolyte layers. By using a Kelvin‐probe‐based measurement of the potential, which results from dynamic equilibrium of oxygen reduction and hydrogen oxidation, and the corresponding hydrogen charging current density, the full current‐potential relationship can be constructed. The results shed a new light on the nature of the limiting current density of ORR underneath ultrathin layers of electrolyte.
Continuous Flow Synthesis of Metal–NHC Complexes**
Authors: Simoens Andreas , Scattolin Thomas , Cauwenbergh Thibault , Pisanò Gianmarco , Cazin Catherine S. J. , Stevens Christian V. , Nolan Steven P. 
Published: February 2021

AbstractThe use of weak bases and mild conditions is currently the most sustainable and attractive synthetic approach for the preparation of late‐transition metal complexes, some of which are widely used in catalysis, medicinal chemistry and materials science. Herein, the use of cuprate, aurate or palladate species for a continuous flow preparation of CuI, AuI and PdII‐NHC complexes is reported. All reactions examined proceed under extremely mild conditions and make use of technical grade acetone as solvent. The scalability of the process was exemplified in a multigram‐scale synthesis of [Cu(IPr)Cl].
Gravity mass powder flow through conical hoppers ‐ Part II: A mathematical model predicting the axial and radial profiles of normal stresses from flow velocity measurements
Authors: Chaib Oumaima , Achouri Ines E. , Gosselin Ryan , Abatzoglou Nicolas 
Published: February 2021

AbstractIn Part I of this work, a semi‐empirical equation was developed to predict the radial velocity profile of gravity‐driven, free‐flowing powders in conical hoppers. Phenomenological cohesion and adhesion parameters, such as friction angles as well as hopper angle, are the independent variables of this equation. This second part is an extension of the Janssen analysis predicting the axial profile of the applied normal stress. Force balances in cylindrical coordinates are performed for the conical gravity flows. The resulting partial differential equations are complemented by Newton's law, which links the normal stresses with velocity vectors presenting axial and radial components. The proposed model is in agreement with the available literature on normal stress profiles.
Tuning the Molecular Weight of Chlorine‐Substituted Polymer Donors for Small Energy Loss†
Authors: Zhao Tingxing , Wang Huan , Pu Mingrui , Lai Hanjian , Chen Hui , Zhu Yulin , Zheng Nan , He Feng 
Published: February 2021

Main observation and conclusionThe molecular weight of polymers plays a major role in their aggregation and miscibility in active layer, which eventually dominate the energy loss and device performance. A series of chlorine‐substituted PBD‐Cl polymers with controlled molecular weight have been synthesized as templates to discern a relationship between molecular weight and the optical properties, energy levels, morphologies, energy loss and photovoltaic performance. Although it has similar optical and electrochemical properties, when blended with acceptor N3, the low molecular weight polymer PBD‐ClL gives the biggest energy loss value, and a PCE of 12.06%. PBD‐ClH shows a moderate energy loss, but displays the lowest PCE of 9.00% as a result of excessive aggregation. PBD‐ClM with a medium molecular weight gives the smallest energy loss and achieves a PCE of 17.17%, which is among one of the highest values recorded to date for the Cl‐substituted polymer solar cells. Moreover, the molecular weight mainly affects the nonradiative energy loss (ΔE3), PBD‐ClM also shows the smallest value of 0.252 eV among three polymer donors. These results show the effect of controlling the molecular weight to achieve a small energy loss and provide guidelines which can lead to an understanding of the real photovoltaic performance of new materials.
X‐ray powder diffraction in school – more than ONE possibility!
Authors: Rinke Matthias T. , Kleining Lara , Pröbsting Wilma 
Published: February 2021

AbstractEs werden verschiedene Möglichkeiten vorgestellt, die Röntgenpulverdiffraktometrie als analytische Methode in der Schule einzusetzen – auch schon in der Sekundarstufe I. Anhand der Diffraktogramme von drei kristallinen Verbindungen und eines in der Schule herstellbaren Glases werden Vorschläge für den Einsatz im Unterricht gemacht und Bezüge zu den entsprechenden Basiskompetenzen der aktuellen Lehrpläne hergestellt.
Blue precipitation – Color reaction where the solvent polarity changes in a thermochromic three‐component mixture
Authors: Jonas Albert , Rubner Isabel , Oetken Marco 
Published: February 2021

AbstractThermochrome Gemische sind so konzipiert, dass unter Wärmeeinfluss ein Farbbildner durch geeignete chemische Reaktion mit einem Entwickler reversibel oder irreversibel von einem farblosen in einen farbigen Zustand überführt wird. In einem einfachen Experiment wird hier der Einfluss der Umgebungspolarität auf das Farbverhalten von thermochromen Gemischen gezeigt. Im unpolaren Lösemittel liegt der Farbbildner phasengetrennt von einer festen Phase des Entwicklers vor. Durch Zugabe eines polaren Lösemittels lösen sich Teile des Entwicklers darin auf und überführen diesen in die flüssige Phase des Farbbildners, wodurch die farbige Entwickler‐Farbstoff‐Komplexverbindung entsteht, die in der polaren Phase stabilisiert wird. Eine weitere Zugabe des polaren Lösemittels führt aber zur Auflösung des metastabilen Entwickler‐Farbstoff‐Komplexes, da der Entwickler im Lösemittelgemisch deutlich besser löslich ist, womit erneut der farblose Farbbildner vorliegt. Dieses ästhetische Experiment liefert einen motivierenden Einstieg in die Thematik der thermochromen Gemische.
The Role of Chronic Inflammation in Various Diseases and Anti‐inflammatory Therapies Containing Natural Products
Authors: Wang Ren‐Xiao , Zhou Mi , Ma Hui‐Lai , Qiao Yuan‐Biao , Li Qing‐Shan 
Published: February 2021

AbstractChronic inflammation represents a long‐term reaction of the body's immune system to noxious stimuli. Such a sustained inflammatory response sometimes results in lasting damage to healthy tissues and organs. In fact, chronic inflammation is implicated in the development and progression of various diseases, including cardiovascular diseases, respiratory diseases, metabolic diseases, neurodegenerative diseases, and even cancers. Targeting nonresolving inflammation thus provides new opportunities for treating relevant diseases. In this review, we will go over several chronic inflammation‐associated diseases first with emphasis on the role of inflammation in their pathogenesis. Then, we will summarize a number of natural products that exhibit therapeutic effects against those diseases by acting on different markers in the inflammatory response. We envision that natural products will remain a rich resource for the discovery of new drugs treating diseases associated with chronic inflammation.
Elucidating the Influence of Electrical Potentials on the Formation of Charged Oligopeptide Self‐Assembled Monolayers on Gold
Authors: Gibson Joshua S. , Mendes Paula M. 
Published: February 2021

AbstractSelf‐assembled monolayers (SAMs) based on oligopeptides have garnered immense interest for a wide variety of innovative biomedical and electronic applications. However, to exploit their full potential, it is necessary to understand and control the surface chemistry of oligopeptides. Herein, we report on how different electrical potentials affect the adsorption kinetics, stability and surface coverage of charged oligopeptide SAMs on gold surfaces. Kinetic analysis using electrochemical surface plasmon resonance (e‐SPR) reveals a slower oligopeptide adsorption rate at more positive or negative electrical potentials. Additional analysis of the potential‐assisted formed SAMs by X‐ray photoelectron spectroscopy demonstrates that an applied electrical potential has minimal effect on the packing density. These findings not only reveal that charged oligopeptides exhibit a distinct potential‐assisted assembly behaviour but that an electrical potential offers another degree of freedom in controlling their adsorption rate.
Hydrogen Production from Methanol‐Water Mixture over Immobilized Iridium Complex Catalysts in Vapor‐Phase Flow Reaction
Authors: Yamaguchi Sho , Maegawa Yoshifumi , Fujita Ken‐ichi , Inagaki Shinji 
Published: February 2021

AbstractInvited for this month's cover is the group of Shinji Inagaki from Toyota Central R&D Laboratories Inc. and Ken‐ichi Fujita from Kyoto University. The image shows iridium complexes immobilized on the channel walls of periodic mesoporous organosilica, which catalyze the dehydrogenation of a methanol–water mixture to produce hydrogen and carbon dioxide. The Full Paper itself is available at 10.1002/cssc.202002557.
Role of Fatty Acid Chemical Structures on Underlying Mechanisms of Neurodegenerative Diseases and Gut Microbiota
Authors: Koçancı Fatma Gonca 
Published: February 2021

AbstractNeurodegenerative diseases have been found to be closely related to common mechanisms such as protein aggregation, neural oxidative stress, neuroinflammation, mitochondrial dysfunction, and gut microbiota dysbiosis. Although there are some drugs that can temporarily reduce symptoms, there is no cure for these diseases. Therefore, the discovery of molecules that can halt the pathology of these diseases is urgently needed in the present time. Fatty acids show positive effects on the pathology of neurodegenerative diseases, depending on the degree of unsaturation and the shortness of the hydrocarbon chain. Understanding the effects of different structures of fatty acids on the underlying mechanisms of neurodegenerative diseases and the balance of gut microbiota can produce positive implications for the development of future treatments. The present review focuses on the role of different fatty acids on underlying mechanisms of neurodegenerative diseases, gut microbiota balance, and gut–brain axis.
Disentangling the intergroup sensitivity effect: Defending the ingroup or enforcing general norms?
Authors: Thürmer J. Lukas , McCrea Sean M. 
Published: February 2021

AbstractGroup members reject threatening outgroup criticism compared to the same criticism from the ingroup (intergroup sensitivity effect [ISE]). Uninvolved bystanders (i.e., members of third groups) also view intergroup criticism as inappropriate. Classic ISE studies were largely underpowered, used inconsequential self‐reports, and no study has observed behavioural responses of bystanders versus ingroup members. We argued that norms may elicit self‐report responses but only social identity concerns of highly identified ingroup members should motivate costly behaviour. Contrary to our prediction, a high‐powered and pre‐registered 2 (Source: same‐group vs. outgroup) × 2 (Target: ingroup vs. uninvolved outgroup) experiment revealed a classic ISE and an even larger bystander ISE in self‐reports and behaviour, favouring a norm account. Moreover, a target effect emerged such that people were more sensitive to criticism targeting an outgroup than their ingroup. Identity thus had an impact, but not in line with social identity theory, highlighting the need for theoretical integration.
Isoelectric point determination by imaged CIEF of commercially available SARS‐CoV‐2 proteins and the hACE2 receptor
Authors: Krebs Finja , Scheller Christin , Grove‐Heike Kristina , Pohl Lena , Wätzig Hermann 
Published: February 2021

AbstractIn order to contribute to the scientific research on the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2), we have investigated the isoelectric points (pI) of several related proteins, which are commercially available: the receptor‐binding domain (RBD) with His‐ and Fc‐tag, the S1 subunit with His‐tag, the S1/S2 subunits with His‐tag and the human angiotensin‐converting enzyme 2 (hACE2) with His‐tag. First, the theoretical pI values, based on the amino acid (AA) sequences of the proteins, were calculated using the ProtParam tool from the Bioinformatics Resource Portal ExPASy. The proteins were then measured with the Maurice imaged CIEF system (native fluorescence detection), testing various measurement conditions, such as different ampholytes or ampholyte mixtures. Due to isoforms, we get sections with several peaks and not just one peak for each protein. The determined pI range for the RBD/Fc is 8.24–9.32 (theoretical pI: 8.55), for the RBD/His it is 7.36–9.88 (8.91) and for the S1/His it is 7.30–8.37 (7.80). The pI range of the S1/S2/His is 4.41–5.87 (no theoretical pI, AA sequence unknown) and for hACE2/His, the determined global range is 5.19–6.11 (5.60) for all experimental conditions chosen. All theoretically derived values were found within these ranges, usually close to the center. Therefore, we consider theoretical values as useful to make predictions about the isoelectric points of SARS‐CoV‐2 proteins. The experimental conditions had only a minor influence on the pI ranges obtained and mainly influenced the peak shapes.
Effects of the Gestagen Levonorgestrel in a Life Cycle Test with Zebrafish (Danio rerio)
Authors: Teigeler Matthias , Schaudien Dirk , Böhmer Walter , Länge Reinhard , Schäfers Christoph 
Published: February 2021

Abstract
The amount of pharmaceuticals transferred to the aquatic environment via municipal and hospital waste water is steadily increasing. The progress in medical research has resulted in the manufacture of active substances of increased stability, specificity, and potency, which can trigger adverse effects in aquatic organisms. Moreover, advanced analytical methods allow the detection of pharmaceuticals in environmental matrices at very low concentrations, which increases the number of substances to be assessed. Levonorgestrel is a synthetic gestagen commonly used in medicinal products for contraception. Because progestogenic compounds could have an impact on fish maturation processes, a life cycle test was performed to assess the effects of levonorgestrel exposure of the embryonic to the adult stages of zebrafish (Danio rerio) at mean measured concentrations of 0.06, 0.16, 0.47, 1.64, and 5.45 ng/L. Apical endpoints were survival, growth, reproduction, and sex ratio. Determination of endocrine modulation was completed by measurement of vitellogenin and 11-keto testosterone in blood plasma, as well as by histopathological analysis of gonads. For all parameters, control values were within the recommended quality range. The most prominent levonorgestrel effect was a shift toward an increased number of male fish at 1.64 and especially 5.45 ng/L, at which point all fish were histologically determined to be males and no spawning occurred; 11-keto testosterone was significantly decreased. A no-observed-effect concentration (NOEC) of 0.47 ng levonorgestrel/L was confirmed by the fertilization capability of adult fish, the male maturation stages, and female gonad histopathology. Whereas hatch and juvenile growth were not affected, posthatch survival was significantly impeded at ≥0.47 ng levonorgestrel/L, although it was not clearly related to the test concentration. For male length and weight, the same NOEC of 0.16 ng/L was obtained at study termination. Environ Toxicol Chem 2022;41:580–591. © 2021 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
Effect of pH on Co‐precipitated Cu‐ZnO‐ZrO2 Catalysts Used in CO2 Hydrogenation: the Role of Zn‐malachite in the Precursors▴
Authors: Gao W. , Qu G. , Xu M, , Chang S. , Na W. 
Published: February 2021

AbstractA series of Cu–ZnO–ZrO2 catalysts were prepared at different pH by co‐precipitation method and tested for the synthesis of methanol by CO2 hydrogenation. The influence of pH on the phase formation of precursor, the average Cu particle size and the interaction among different elements were discussed in detail. The activity and selectivity of the catalysts were tested for hydrogenation of carbon dioxide to methanol. When the precipitation was conducted at pH = 8.0, in addition to aurichalcite, Zn‐malachite was obviously present in the precursor and the resulting catalysts were more active. It was found that the pH exerts its effect through altering the phase composition of the precursors. The present of Zn‐malachite in the precursors facilitates the formation of more intimate interdispersion of CuO and ZnO, and the smallest Cu particle after calcination and reduction.
Photoredox Reaction of Naphthoquinone C‐Glycoside Revisited: Insight into Stereochemical Aspect
Authors: Ando Yoshio , Matsumoto Takashi , Suzuki Keisuke 
Published: February 2021

AbstractInsights into the naphthoquinone photoredox reactions have been gained from the reactions of a C‐glycosyl naphthoquinone. The retentiveness comes from the balance of the lifetime of intermediary zwitterionic species relative to the conformational change to bring about the stereo‐mutating C−C bond rotation.