bluuebunny/crossref_metadata_2025_split huggingface dataset:
In‐Depth Analysis of the Degradation Mechanisms of High‐Nickel, Low/No‐Cobalt Layered Oxide Cathodes for Lithium‐Ion Batteries
Authors: Lee Steven , Li Wangda , Dolocan Andrei , Celio Hugo , Park Hyoju , Warner Jamie H. , Manthiram Arumugam 
Published: June 2021

AbstractA rational compositional design of high‐nickel, cobalt‐free layered oxide materials for high‐energy and low‐cost lithium‐ion batteries would be expected to further propel the widespread adoption of electric vehicles (EVs), yet a composition with satisfactory electrochemical properties has yet to emerge. The previous work has demonstrated a promising LiNi0.883Mn0.056Al0.061O2 (NMA‐89) composition that outperformed high‐nickel, cobalt‐containing analogs in cycling stability and maintained a comparable rate performance and thermal stability. Herein, the capacity fading mechanism of NMA‐89 in a pouch full cell with a 4.2 V cutoff is compared to that of its cobalt‐containing analogs. The results reveal that particle cracking in LiNi0.89Mn0.055Co0.055O2 (NMC‐89) and LiNi0.883Co0.053Al0.064O2 (NCA‐89) leads to a loss of active material and an increase in surface area, thereby exacerbating structural and surface instabilities, accelerating impedance and polarization growth, and ultimately reducing their capacity retentions. LiNi0.89Mn0.044Co0.042Al0.013Mg0.011O2 (NMCAM‐89) and NMA‐89 experience subdued surface reactions and maintain spherical particle structures, both of which are conducive to their capacity retentions during long‐term cycling. This investigation offers insights into how specific transition‐metal ions dictate the electrochemical stability of high‐Ni layered oxide cathode materials, highlights the benefit of Mn‐Al combination in NMA‐89, and presents potential strategies to further enhance the performance of this novel class of cathode materials.
Genetic variability, adaptability and, stability of safflower genotypes developed for the Brazilian conditions by REML/BLUP
Authors: de Oliveira Neto Sebastião Soares , Zeffa Douglas Mariani , Ebertz Odila Friss , Zoz Tiago , Zanotto Maurício Dutra 
Published: June 2021

AbstractSafflower (Carthamus tinctorius L.) has stood out as an oilseed crop with potential for cultivation in Brazil and can be inserted in the already consolidated production systems. However, obtaining adapted genotypes is essential for crop development, and the study of genetic variability and agronomic performance in different regions contributes to the recommendation of new cultivars. However, the genotype × environment interaction can influence the selection and recommendation of a given genotype for a region of cultivation and hinder the breeder's work. The use of mixed models allows the evaluation of genotype performance without the influence of the genotype × environment interaction, which makes recommending a genotype for a region more accurate. Four experiments were carried out in different regions of Brazil (Bauru‐SP, Botucatu‐SP and, Campo Novo do Parecis‐MT) to evaluate 10 safflower genotypes in the final stage of breeding. The genetic variability of genotypes was analyzed through similarity analysis, as well as the stability and adaptability of genotypes through mixed models. Wide variability was found between the evaluated genotypes. The use of mixed models allowed the identification of safflower genotypes with high stability and adaptability of the grain and oil yield for cultivation in Brazil.
Organic molecular aggregates: From aggregation structure to emission property
Authors: Ma Suqian , Du Sijia , Pan Guocui , Dai Shuting , Xu Bin , Tian Wenjing 
Published: June 2021

AbstractOrganic molecular aggregates have attracted widespread attention over the past decade owing to their unique optoelectronic properties in the aggregate state, which mainly involves the effects of aggregation structure as well as molecular packing mode. Although many examples of H‐ and J‐aggregates defined by molecular exciton model have been found, there are also other types of unconventional aggregates, especially for aggregation‐induced emission (AIE) system. In this review, the recent progress of some examples of basic and novel aggregate forms, as well as coassembled forms, presenting distinctive optical features, such as optical waveguide and polarization emission, polymorph‐dependent emission and stimuli‐responsive luminescence are presented. The systematic insight into the relationship between the aggregation structure and emission property is discussed. Guidelines are therefore anticipated and will direct the future preprogramming molecular design so as to fine‐tune the emission feature through a specific aggregation model for developing organic molecular aggregates with desirable optoelectronic properties.
Multicomponent Dehydrogenative Synthesis of Acridine‐1,8‐diones Catalyzed by Ru‐doped Hydrotalcite
Authors: Sardar Bitan , Jamatia Ramen , Pal Debjyoti , Srimani Dipankar 
Published: June 2021

AbstractThe usage of biomass‐derived chemicals to synthesize pharmaceutically important heterocyclic scaffold via acceptorless dehydrogenation is an emerging trend in chemistry. Herein, we describe the applicability of Ru‐doped hydrotalcite (Ru‐HT) in the dehydrogenative synthesis of structurally important acridine‐1,8‐dione derivatives. To highlight the practical utility, the gram‐scale synthesis of acridine‐1,8‐dione and the successful recyclability of the catalyst were shown.
Beam‐Search zum automatisierten Entwurf und Scoring neuer ROR‐Liganden mithilfe maschineller Intelligenz**
Authors: Moret Michael , Helmstädter Moritz , Grisoni Francesca , Schneider Gisbert , Merk Daniel 
Published: June 2021

AbstractChemische Sprachmodelle ermöglichen ein De‐novo‐Wirkstoff‐Design ohne explizite chemische Konstruktionsregeln. Während solche Modelle angewendet wurden, um neuartige Verbindungen mit angestrebter biologischer Aktivität zu generieren, bleibt die tatsächliche Priorisierung und Auswahl der vielversprechendsten Molekülentwürfe (“Designs”) eine Herausforderung. Wir haben hier die von chemischen Sprachmodellen gelernten Wahrscheinlichkeiten mithilfe des Beam‐Search‐Algorithmus als Modell‐intrinsische Technik für das Moleküldesign und die Bewertung der Designs (“Scoring”) genutzt. Die prospektive Anwendung dieser Methode führte zu neuartigen inversen Agonisten der Retinoid‐related‐Orphan‐Rezeptoren (RORs). Jedes Design war in drei Reaktionsschritten synthetisierbar und zeigte eine niedrig‐mikromolare bis nanomolare Potenz gegenüber RORγ. Als Modell‐intrinsische Technik eliminiert das Beam‐Search‐Sampling die strikte Notwendigkeit externer Molekül‐Scoring‐Funktionen und erweitert damit die Anwendbarkeit generativer künstlicher Intelligenz in der datengetriebenen Wirkstoffforschung.
Partial Coordination‐Perturbed Bi‐Copper Sites for Selective Electroreduction of CO2 to Hydrocarbons
Authors: Wang Rui , Liu Jiang , Huang Qing , Dong Long‐Zhang , Li Shun‐Li , Lan Ya‐Qian 
Published: June 2021

AbstractIn the electrochemical CO2 reduction reaction (CO2RR), it is challenging to develop a stable, well‐defined catalyst model system that is able to examine the influence of the synergistic effect between adjacent catalytic active sites on the selective generation of C1 or C2 products. We have designed and synthesized a stable crystalline single‐chain catalyst model system for electrochemical CO2RR, which involves four homomorphic one‐dimensional chain‐like compounds (Cu‐PzH, Cu‐PzCl, Cu‐PzBr, and Cu‐PzI). The main structural difference of these four chains is the substituents of halogen atoms with different electronegativity on the Pz ligands. Consequently, different synergistic effects between bi‐copper centers lead to changes in the faradic efficiency (FE
:FE
). This work provides a simple and stable crystalline single‐chain model system for systematically studying the influence of coordination microenvironment on catalytically active centers in the CO2RR.
Total Synthesis of (+)‐3‐Deoxyfortalpinoid F, (+)‐Fortalpinoid A, and (+)‐Cephinoid H
Authors: Ren Zhiqiang , Sun Zhongliu , Li Yifei , Fan Xin , Dai Mingda , Wang Yunxia , Hu Xiangdong 
Published: June 2021

Abstract3‐Deoxyfortalpinoid F, fortalpinoid A, and cephinoid H are members of the Cephalotaxus diterpenoids class of natural products, which feature diverse chemical structures and valuable biological activities. We report herein the development of a diastereoselective Pauson–Khand reaction as an effective pathway to access the core tetracyclic skeleton, which is found widely in Cephalotaxus diterpenoids. Furthermore, we enabled the construction of the tropone moiety through a ring‐closing metathesis/elimination protocol. Based on the developed strategy, asymmetric synthesis of the title compounds has been achieved for the first time.
Interfacial tuning and designer morphologies of microporous membranes based on polypropylene/natural rubber nanocomposites
Authors: Bicy Kottathodi , Rouxel Didier , Poncot Marc , Royaud Isabelle , Bourson Patrice , Chapron David , Kalarikkal Nandakumar , Thomas Sabu 
Published: June 2021

AbstractMicroporous polypropylene (PP) nanocomposite membranes are in great demand in various fields such as energy harvesting, water purification, and other industrial applications. Thin films of PP/natural rubber (NR) blend nanocomposite have been prepared by melt mixing and the membranes are made porous by extracting the NR phase from the blend. The present study gives a better insight into the nanoparticle shape and localization‐tailored porous morphology of PP membrane. Thermodynamic prediction of nanofiller localization and its impact on morphology were studied. 2D clay platelets in PP matrix tune the morphology of the porous membrane into lamellar, whereas spherical nanofillers give elongated spherical pores. The localization of nanoparticles was observed using transmission electron microscope, which is also confirmed from theoretical prediction of localization of nanofillers with the help of interfacial energy and surface tension. Thermal studies reveal that nanofillers enhance the thermal stability of polymers. Mechanical studies reveal that nanoparticles improve the mechanical properties of the system. 2D platelet shaped‐nanofillers enhance the mechanical strength of the polymer up to 39%, which is higher than that obtained for 3D spherical nanofillers. Nanofiller shape and localization have a great influence in deciding the properties and porosity of the membrane.
4‐Propargyl‐substituted 1H‐pyrroles induce apoptosis and autophagy via extracellular signal‐regulated signaling pathway in breast cancer
Authors: Atmaca Harika , Ilhan Suleyman , Yilmaz Elif Serel , Zora Metin 
Published: June 2021

AbstractNovel pyrrole derivatives (PDs) with propargyl units (1–7) were investigated for their anticancer activity on breast cancer cells. The MTT assay was used to assess the cell viability. Morphological changes in human breast cancer cells were visualized under a phase‐contrast microscope. Apoptosis and autophagy were detected using the DNA fragmentation assay and staining by autophagic vacuoles, respectively. The levels of apoptosis‐ and autophagy‐related proteins such as cytochrome c, Bcl‐2, LC3‐I/II were investigated by Western blot analysis. The effect of PDs on the ERK1/2 signaling pathway was investigated using specific inhibitors. All the tested PDs were found to be active in the range of 36.7 ± 0.2 to 459.7 ± 4.2 µM. Compounds 3 and 4 showed cytotoxic activity in breast cancer cells, but were found to be safer with lower cytotoxicity on human nontumorigenic epithelial breast cells. Compound 4 induced apoptosis, whereas compound 3 induced autophagy. Both compounds inhibited the ERK signaling pathway in breast cancer cells. The present study revealed that both synthesized PDs induced different programmed cell death types by inhibiting the ERK signaling pathway in two genotypically different breast cancer cells. Therefore, novel PDs might be promising anticancer agents for breast cancer therapy and further structural modifications of PDs may yield promising anticancer agents.
Anti–Double‐Stranded DNA Antibodies Recognize DNA Presented on HLA Class II Molecules of Systemic Lupus Erythematosus Risk Alleles
Authors: Tsuji Hideaki , Ohmura Koichiro , Jin Hui , Naito Ryota , Arase Noriko , Kohyama Masako , Suenaga Tadahiro , Sakakibara Shuhei , Kochi Yuta , Okada Yukinori , Yamamoto Kazuhiko , Kikutani Hitoshi , Morinobu Akio , Mimori Tsuneyo , Arase Hisashi 
Published: June 2021

ObjectiveSpecific HLA class II alleles are associated with susceptibility to systemic lupus erythematosus (SLE). The role of HLA class II molecules in SLE pathogenesis remains unclear, although anti‐DNA antibodies are specific to SLE and correlate with disease activity. We previously demonstrated that misfolded proteins bound to HLA class II molecules are specific targets for the autoantibodies produced in autoimmune diseases. This study was undertaken to validate our hypothesis that DNA binds to HLA class II molecules in a manner similar to that of misfolded proteins and that DNA bound to HLA class II molecules is involved in SLE pathogenesis.MethodsWe analyzed the binding of DNA to HLA class II molecules, as well as the response of cells expressing anti‐DNA B cell receptors (BCRs) to cells expressing the DNA/HLA class II complex.ResultsEfficient binding of DNA to HLA class II molecules was observed in risk alleles of SLE, such as HLA–DRB1*15:01. The efficiency of DNA binding to each HLA–DR allele was positively associated with the risk of SLE conferred by the HLA–DR allele. In addition, reporter cells carrying anti‐DNA BCRs were activated by cells expressing DNA/HLA class II complexes.ConclusionThese results provide evidence that DNA bound to HLA class II molecules is involved in SLE pathogenesis.
Recent advances in engineering of microbial cell factories for intelligent pH regulation and tolerance
Authors: Gao Xiaopeng , Xu Ke , Ahmad Nadeem , Qin Lei , Li Chun 
Published: June 2021

AbstractpH regulation is a serious concern in the industrial fermentation process as pH adjustment heavily utilizes acid/base and pollutes the environment. Under pH‐stress conditions, microbial growth and production of valuable target products may be severely affected. Furthermore, some strains generating acidic or alkaline products require self pH regulation and increased tolerance against pH‐stress. For pH control, synthetic biology has provided advanced engineering approaches to construct robust and more intelligent microbial strains, exhibiting tolerance to pH‐stress to cope with limitations of pH regulation. This study reviewed the current progress of advanced strain evolution strategies to engineer pH‐stress tolerant strains via synthetic biology. In addition, a large number of pH‐responsive elements, including promoters, riboswitches, and some proteins have been investigated and applied for construction of pH‐responsive genetic circuits and intelligent pH‐responsive microbial strains.
COVID‐19 reinfection in a healthcare worker after exposure with high dose of virus: A case report
Authors: Ahmadian Shahram , Fathizadeh Hadis , Shabestari Khiabani Saeid , Asgharzadeh Mohammad , Kafil Hossein Samadi 
Published: June 2021

AbstractReinfection with COVID‐19 is possible after exposure to a high dose of the virus. Due to immunity acquired during the previous infection, light symptoms are expected. The finding indicates importance of continuous protection in healthcare workers.
Successful ixazomib treatment for relapsed and refractory acute myeloid leukemia transformed from myelodysplastic syndrome
Authors: Oka Satoko , Ono Kazuo 
Published: June 2021

AbstractElevated NF‐kB levels have been identified in primitive bone marrow cells from patients with MDS/AML, suggesting NF‐kB as a therapeutic target in MDS/AML. We herein describe an MDS patient ineligible for SCT who, following treatment with azacitidine and bortezomib, transformed to leukemia, but maintained complete remission after monotherapy with ixazomib.
Multiple symmetric lipomatosis (Madelung's disease) with symptoms and signs of hypertension, lipodystrophy, and dyspnea: A case report and literature review
Authors: Tsilivigkos Christos , Mastronikolis Stylianos , Lygeros Spyridon , Tsilimpoti Dimitra , Papadas Theodoros 
Published: June 2021

AbstractMadelung's disease generally refers to a benign symmetrical lipomatosis of the neck, but its presentation can vary. It is treated surgically and different approaches can be implemented. In cases of a threatened airway, a tracheostomy can be performed.
Rhizopus microsporus typhlitis in a patient with acute myelogenous leukemia
Authors: Trybula Marcus , Wang Diping , Baumann Lauren , Pritts Timothy A. , Hambley Bryan C. 
Published: June 2021

AbstractWhile patients undergoing treatment for hematologic malignancies are at risk for a variety of infections, gastrointestinal mucormycosis is a rare and feared complication. Diagnosis requires a high index of suspicion and timely evaluation. Prompt treatment improves patient outcomes.
Layered Oxides SrLaFe1‐xCoxO4‐δ (x=0–1) as Bifunctional Electrocatalysts for Water‐Splitting
Authors: Alom Md. Sofiul , Ramezanipour Farshid 
Published: June 2021

AbstractMultifunctional materials that are capable of facilitating multiple electrocatalytic processes are highly desirable. This work reports the observation of bifunctional electrocatalytic properties for water‐splitting in layered oxides, featuring 2‐dimensional layers of octahedrally coordinated transition metals separated by alkaline‐earth or rare‐earth metals. Remarkably, these materials are able to catalyze both half‐reactions of water‐splitting, i. e., oxygen‐evolution reaction (OER) and hydrogen‐evolution reaction (HER). Electrical charge‐transport studies of SrLaFe1‐xCoxO4‐δ in a wide range of temperatures, 25 to 800 °C, indicate semiconducting behavior for all three compounds, where there is a systematic increase in electrical conductivity as a function of temperature. The end member of the series, SrLaCoO4‐δ, exhibits the highest electrical charge transport and best electrocatalytic activity toward both OER and HER. This catalyst also features the highest degree of polyhedral distortion as well as the presence of oxygen‐vacancies. In addition, the transition metals in this material have a favorable electronic configuration for enhanced electrocatalytic activity.
Oxygen Reduction Reaction at Single‐Site Catalysts: A Combined Electrochemical Scanning Tunnelling Microscopy and DFT Investigation on Iron Octaethylporphyrin Chloride on HOPG**
Authors: Facchin Alessandro , Zerbetto Mirco , Gennaro Armando , Vittadini Andrea , Forrer Daniel , Durante Christian 
Published: June 2021

AbstractHere, we investigate the electrochemical activity of a highly oriented pyrolytic graphite (HOPG) supported iron octaethylporphyrin chloride film as a working electrode for the oxygen reduction reaction in 0.1 M HClO4 electrolyte. A voltammetric investigation indicated a quasi‐reversible electron transfer for the FeIII/FeII redox process, which turned out to be responsible for a “redox catalysis like” mechanism, in which the reduction of the metal center is first required to allow the O2 reduction. Here we proved that O2 is mostly reduced to H2O in a tetraelectronic process, as evidenced by a rotating ring‐disk electrode (RRDE). Furthermore, electrochemical scanning tunnelling microscopy (EC‐STM) is used as in operando technique for probing the electrode surface at the atomic level while the oxygen reduction reaction occurs, obtaining information on the molecule adlayer electronic and topographic structures. This allows us to follow the change in redox state from FeIII to FeII induced by the change of the electrode potential in O2 saturated electrolyte. The adsorption of O2 at the iron center was visualized and its depletion upon the application of a potential at which O2 can be reduced. The ORR process catalyzed by FeOEP adsorbed on HOPG was modelled by combining density functional theory, molecular dynamics, and thermodynamics data.
Review and Recent Advances of Oxygen Transfer in Li‐air Batteries
Authors: Li Jie , Hou Linfa , Yu Mingfu , Li Qiang , Zhang Tianyu , Sun Hong 
Published: June 2021

AbstractThe development of high performance and low weight energy storage devices has been recently geared towards new energy batteries for electric and hybrid electric vehicles. Li‐air batteries are considered as an emerging energy source for electric cars because of their attractive theoretical specific energy of 11,400 Wh kg−1. Oxygen, as the positive electrode reaction substance of Li‐air battery, predominantly affects the dynamic performance of the battery and its diffusion is an important factor limiting the discharge process. Based on the resistance of oxygen transmission, the characteristics and influence of the Li‐air batteries are reviewed in this paper. The research on oxygen selective membrane, oxygen dissolution and transfer in positive electrode and electrolyte, structure of positive electrode and oxygenated additive in electrolyte are discussed to narrow down the internal mechanism factors that influence the Li‐air battery performance and service life. By discussing pathways to reduce the oxygen transmission resistance and hence improve the performance and life of the battery, we provide future perspectives on the application of Li‐air battery in electric vehicular power systems.
Promotion of Proton Conductivity by Encapsulation of Metal‐Organic Polyhedra in Metal‐Organic Frameworks
Authors: Wang Bin‐Cheng , Feng Zhi‐Ying , Hao Biao‐Biao , Zhang Chen‐Xi , Wang Qing‐Lun 
Published: June 2021

AbstractA Zr‐based metal‐organic polyhedron (MOP) was self‐assembled in a porous MOF host, DUT‐68, successfully to synthesize MOP‐1@DUT‐68. The MOP guest (MOP‐1) has a diameter of about 20 Å, larger than that of the square windows (pore sizes of ∼14 Å) of DUT‐68 but smaller than that of the rhombicuboctahedral cage (27.7 Å), which means that the migration and leaching of MOP‐1 could be effectively prohibited if MOP‐1 is encapsulated in the MOF′s cavities. The proton conductivity of MOP‐1@DUT‐68 is 1.14×10−3 S cm−1 (at 80 °C under 98 % relative humidity), which is three orders of magnitude higher than that of DUT‐68. Compared with MOP‐1⊂DUT‐68, which was synthesized by impregnation, MOP‐1@DUT‐68 is more prone to form faster proton‐conduction pathways and thus provides higher proton conductivity.
Cytotoxic 7‐Methoxylated Caged Xanthones from the Twigs of Garcinia oligantha
Authors: Yang Jin‐Ling , Fu Wen‐Wei , Xiang Qian , Wu Rong , Tang Yue‐Xun , Zheng Chang‐Wu , Lu Yue , Zhou Hua , Xu Hong‐Xi 
Published: June 2021

Main observation and conclusionNineteen unprecedented 7‐methoxylated caged xanthones (1—19) were isolated from the twigs of Garcinia oligantha under the guidance of NMR spectroscopy. Their structures and absolute configurations were demonstrated by extensive spectroscopic data, single‐crystal X‐ray diffraction, electronic circular dichroism (ECD) calculations, and the modified Mosher's method. Compound 1 is a rare scalemic 7‐methoxylated neo‐caged xanthone, which was resolved using HPLC with CD detection on a chiral‐phase AD column, and compounds 2—3 are rare 7‐methoxylated caged xanthones with the hydrogenated Δ8(8a) double bond. Fourteen compounds exhibited promising inhibitory activities against four human cancer cell lines with IC50 values ranging from 1.9 to 14.3 μmol/L. A cell apoptosis analysis using flow cytometry showed that compound 11 could induce apoptosis in a dose dependent manner. Moreover, PARP, caspase‐9, and Bcl‐2 western blotting suggested that compound 11‐induced apoptosis may be involved in caspase‐dependent pathway.