bluuebunny/crossref_metadata_2025_split huggingface dataset:
Photobioanodes Based on Nanoimprinted Electrodes and Immobilized Chloroplasts
Authors: Aleksejeva Olga , Nilsson Nicklas , Genevskiy Vladislav , Thulin Kristian , Shleev Sergey 
Published: October 2021

AbstractAs the global energy demand continues to increase, the interest in photosynthetic energy conversion is growing accordingly. Chloroplasts, photosynthetic organelles present in plants and algae, are attractive candidates for construction of bio solar cells; however, they have been less studied because of their complex membrane system, which restricts electrochemical communication with an electrode surface. Nevertheless, in this work photobioanodes based on planar and nanoimprinted gold substrates modified with chloroplasts were designed and evaluated. Apparently, nanoimprint lithography contributed to higher photocurrent densities, not only owing to the enlarged real surface area, but also due to boosting electrochemical communication between the photosynthetic organelles and the electrode. Combining chloroplast‐modified nanoimprinted gold electrodes with a capacitive part made of a planar gold substrate, coated with a conductive polymer, resulted in a dual‐feature photobioanode providing a lower open‐circuit potential,i. e., −0.11 Vvs. Ag|AgCl|KClsat, and an enhanced capacitance ofca. 37 F m−2upon illumination of 400 W m−2.
An innovative resource‐efficient timber‐concrete‐composite ceiling system: Feasibility and environmental performance
Authors: Kromoser Benjamin , Holzhaider Philipp 
Published: October 2021

AbstractTimber‐concrete composite (TCC) ceilings build on the idea of making use of the advantageous properties of both materials symbiotically. While concrete, as the upper layer, is used to absorb the compression forces, wood is used in the lower layer to absorb the tensile forces. Many systems have been developed with special attention paid to solutions with both a continuous concrete and wood layer. This article introduces a new system developed with the primary focus set on the most efficient material use by introducing a free space between the concrete and the wood layer using special vault shaped moldings. The first part of the paper contains an introduction including a short overview of different embodiments of TCC floor systems. The second part focuses on the design of the new system and gives an overview of the estimated structural performance. In the third part the environmental performance of the new system is discussed in comparison to chosen existing systems focusing at the the whole life‐cycle including a re‐use (A‐D).
Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions
Authors: Kirchhof Manuel , Abitaev Karina , Abouhaileh Abdulwahab , Gugeler Katrin , Frey Wolfgang , Zens Anna , Kästner Johannes , Sottmann Thomas , Laschat Sabine 
Published: October 2021

AbstractMicroemulsions provide a unique opportunity to tailor the polarity and liquid confinement in asymmetric catalysis via nanoscale polar and nonpolar domains separated by a surfactant film. For chiral diene Rh complexes, the influence of counterion and surfactant film on the catalytic activity and enantioselectivity remained elusive. To explore this issue chiral norbornadiene Rh(X) complexes (X=OTf, OTs, OAc, PO2F2) were synthesized and characterized by X‐ray crystallography and theoretical calculations. These complexes were used in Rh‐catalyzed 1,2‐additions of phenylboroxine to N‐tosylimine in microemulsions stabilized either exclusively by n‐octyl‐β‐D‐glucopyranoside (C8G1) or a C8G1‐film doped with anionic or cationic surfactants (AOT, SDS and DTAB). The Rh(OAc) complex showed the largest dependence on the composition of the microemulsion, yielding up to 59 % (90 %ee) for the surfactant film doped with 5 wt% of AOT as compared to 52 % (58 %ee) for neat C8G1 at constant surfactant concentration. Larger domains, determined by SAXS analysis, enabled further increase in yield and selectivity while the reaction rate almost remained constant according to kinetic studies.
Exploiting the Structural Metamorphosis of Polymers to ‘Wrap’ Micron‐Sized Spherical Objects
Authors: Higgs Patrick L. , Appleton Jordan L. , Turnbull W. Bruce , Fulton David A. 
Published: October 2021

AbstractThere is growing interest in developing methods to ‘wrap’ nano‐ and micron‐sized biological objects within films that may offer protection, enhance their stability or improve performance. We describe the successful ‘wrapping’ of lectin‐decorated microspheres, which serve as appealing model micron‐sized objects, within cross‐linked polymer film. This approach utilizes polymer chains able to undergo a structural metamorphosis, from being intramolecularly cross‐linked to intermolecularly cross‐linked, a process that is triggered by polymer concentration upon the particle surface. Experiments demonstrate that both complementary molecular recognition and the dynamic covalent nature of the crosslinker are required for successful ‘wrapping’ to occur. This work is significant as it suggests that nano‐ and micron‐sized biological objects such as virus‐like particles, bacteria or mammalian cells—all of which may benefit from additional environmental protection or stabilization in emerging applications—may also be ‘wrapped’ by this approach.
Total Syntheses of Conjugation‐Ready Repeating Units of Acinetobacter baumannii AB5075 for Glycoconjugate Vaccine Development
Authors: Zhang Shuo , Seeberger Peter H. 
Published: October 2021

AbstractAcinetobacter baumannii is an opportunistic pathogen that causes serious nosocomial infections. One of the multidrug‐resistant strains, AB5075, can result in bacteremia, pneumonia and wound infections associated with high morbidity and mortality. The structurally unique glycans on the surface of these bacteria are attractive targets for the development of glycoconjugate vaccines. Here, we report the first total synthesis of the densely functionalized trisaccharide repeating unit of A. baumannii AB5075 as well as two analogues. The construction of 1,2‐cis linkages between the rare sugars relies on a double‐serial inversion strategy. The judicious selection of building blocks and reaction conditions allowed for stereoselective glycosylations, the installation of acetamido groups and the (S)‐3‐hydroxybutanoyl chain.
A New Nonlinear Optical Material with N(CN)2− Anion
Authors: Chen Xin , Wang Han , Liu Youchao , Zhou Yang , Huang Weiqi , Li Minjuan , Li Yanqiang , Chen Yangxin , Zhao Sangen , Luo Junhua 
Published: October 2021

AbstractDiscovering new functional genes and developing high‐performance materials are the goals being pursued by scientists. In this work, we successfully obtained a second‐order nonlinear optical (NLO) material via the aqueous solution method, Y[N(CN)2]4[NH(C2H5)3] ⋅ 3H2O, which is the first NLO material with the anionic group N(CN)2−. Remarkably, this material is not only strongly NLO‐active at 1064 nm with a response of about 2.8 × KH2PO4, but also possesses a short UV absorption edge of 250 nm. In‐depth first‐principles calculations illustrate well that the optical properties are mainly from the strong interaction of N, C and Y atoms. This result indicates that the N(CN)2− anion may be a new NLO functional gene. This work enriches the diversity of NLO functional genes and materials.
Expedient Access to Cyanated N‐Heterocycles by Direct Flow‐Electrochemical C(sp2)−H Activation
Authors: Carvalho Mary‐Ambre , Demin Samuël , Martinez‐Lamenca Carolina , Romanov‐Michailidis Fedor , Lam Kevin , Rombouts Frederik , Lecomte Morgan 
Published: October 2021

AbstractNitriles are recurring motifs in bioactive molecules and versatile functional groups in synthetic chemistry. Despite recent progress, direct introduction of a nitrile moiety in heteroarenes remains challenging. Recent developments in electrochemical reactions pave the way to more practical cyanation protocols. However, currently available methods typically require hazardous cyanide sources, expensive mediators, and often suffer from narrow substrate scope and laborious reaction set‐up. To address the limitations of current synthetic methods, herein, an effective, sustainable, and scalable procedure for the direct C(sp2)−H cyanation of aromatic N‐heterocycles with a user‐friendly flow‐electrochemical set‐up is reported. Furthermore, high substrate and functional‐group tolerance is demonstrated, allowing late‐stage functionalization of drug‐like scaffolds, such as natural products and pharmaceuticals.
Enantioselective separation of nonsteroidal anti‐inflammatory drugs with amylose tris(3‐chloro‐5‐methylphenylcarbamate) stationary phase in HPLC with a focus on enantiomeric quality control in six pharmaceutical formulations containing racemic mixtures or single stereoisomers
Authors: Cao Shirong , Xie Chunting , Ma Qianyun , Wang Shaoping , Zhang Jiayu , Wang Zhaokun 
Published: October 2021

AbstractIn the present study, an accurate, rapid, and simple chiral HPLC‐UV method with amylose tris(3‐chloro‐5‐methylphenylcarbamate) as stationary phase was developed and applied for enantiomeric determination of six nonsteroidal anti‐inflammatory drugs (NSAIDs) in the commercial pharmaceutical formulations, including (R,S)‐ibuprofen, S‐ibuprofen, (R,S)‐ketoprofen, S‐ketoprofen, S‐naproxen, and (R,S)‐loxoprofen sodium. Experiments on the influence of mobile phase composition, proportion of organic modifier, percentage of acid additives, and column temperature on enantioseparation were conducted to obtain the best separation condition. It was indicated that one mobile phase simply composed of acetonitrile‐water (0.1% formic acid, v/v) at the proportion of 50:50 (v/v) with a flow rate of 0.6 ml/min at 22°C could simultaneously provide the excellent enantiomeric resolutions for all selected NSAIDs, which made the enantioseparation process more applicable and operable. The newly developed method was then applied for determination of NSAID enantiomers in pharmaceutical formulations containing racemic mixtures or single stereoisomers. Calibration curve of each enantiomer at the concentration of 5.0–100 ug/ml showed good linearity with the correlation coefficient above 0.9996. Satisfactory recovery (96.54–101.54%), good intra‐day precision (RSD 0.52–1.46%), and inter‐day precision (RSD 0.13–1.09%) were also obtained. The newly developed method was then applied for determination of NSAID enantiomers in pharmaceutical formulations containing racemic mixtures or single stereoisomers. Quantitative results of the commercial capsules and tablets demonstrated that the difference between the declared and measured values did not exceed 1.52%.
Lipid goal attainment in post‐acute coronary syndrome patients in China: Results from the 6‐month real‐world dyslipidemia international study II
Authors: Gong Yanjun , Li Xuan , Ma Xiang , Yu Hongwei , Li Ying , Chen Jiyan , Zhang Guochun , Wang Bin , Qi Xiaoyong , Meng Haiyan , Wang Xiaofeng , Mu Jianjun , Hu Xitian , Wang Jingping , Liu Shaowen , Liu Gang , Yang Zhenyu , Zhou Yujie , Kong Xiangqing , Yan Yuhu , Wang Changqian , Wang Jian' An , Wang Lijun , Fu Guosheng , Wei Lin , Peng Daoquan , Zhang Shuyang , Li Ruogu , Mao Anhua , Bian Rui , Tang Wenmin , Ran Yuqin , Jiang Jie , Huo Yong 
Published: October 2021

AbstractBackgroundDyslipidemia International Study II (DYSIS II)‐China was conducted to determine the low‐density lipoprotein cholesterol (LDL‐C) goal (<1.8 mmol/L) attainment rate in patients with post‐acute coronary syndrome (ACS).HypothesisCompliance with treatment guideline recommendations improves the LDL‐C goal attainment rate in post‐ACS patients.MethodsThis multicenter prospective observational study conducted at 28 tertiary hospitals determined the LDL‐C goal attainment rates at admission and 6‐month follow‐up in patients on lipid‐lowering treatment (LLT) for ≥3 months and those not on LLT (LLT‐naive or off LLT for ≥3 months) at admission. Predictors of goal attainment at 6 months were identified using multivariate logistic regression.ResultsThe LDL‐C goal attainment rate at admission in 1102/1103 enrolled patients was 17.1%; it was 41.2% among 752 patients with available lipid results at 6 months. The distance to goal was 0.7 mmol/L at 6 months. Statin monotherapy was the most prescribed LLT. Only 7.7% of patients were receiving statin + ezetimibe and 8.4% of patients were receiving an atorvastatin‐equivalent dose of ≥40 mg/day at 6 months. Being male (odds ratio [OR] 1.7, 95% confidence interval [CI] 1.1–2.6) and undergoing percutaneous coronary intervention during index hospitalization (OR 1.5, 95% CI 1.1 to 2.1) were the independent predictors for LDL‐C goal attainment.ConclusionsThis real‐world DYSIS II study in China reports a low LDL‐C goal attainment rate in post‐ACS patients even after 6 months of LLT. Lack of intensification of statin therapy and underutilization of combinations suggest gaps between real‐world treatment practices and guideline recommendations.
A Machine Learning Model to Classify Dynamic Processes in Liquid Water**
Authors: Huang Jie , Huang Gang , Li Shiben 
Published: October 2021

AbstractThe dynamics of water molecules plays a vital role in understanding water. We combined computer simulation and deep learning to study the dynamics of H‐bonds between water molecules. Based on ab initio molecular dynamics simulations and a newly defined directed Hydrogen (H‐) bond population operator, we studied a typical dynamic process in bulk water: interchange, in which the H‐bond donor reverses roles with the acceptor. By designing a recurrent neural network‐based model, we have successfully classified the interchange and breakage processes in water. We have found that the ratio between them is approximately 1 : 4, and it hardly depends on temperatures from 280 to 360 K. This work implies that deep learning has the great potential to help distinguish complex dynamic processes containing H‐bonds in other systems.
σ‐Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen‐Bonded Supramolecular Polymers
Authors: de Azevedo Santos Lucas , Cesario Diego , Vermeeren Pascal , van der Lubbe Stephanie C. C. , Nunzi Francesca , Fonseca Guerra Célia 
Published: October 2021

AbstractWe have quantum chemically analyzed the cooperative effects and structural deformations of hydrogen‐bonded urea, deltamide, and squaramide linear chains using dispersion‐corrected density functional theory at BLYP‐D3(BJ)/TZ2P level of theory. Our purpose is twofold: (i) reveal the bonding mechanism of the studied systems that lead to their self‐assembly in linear chains; and (ii) rationalize the C−C bond equalization in the ring moieties of deltamide and squaramide upon polymerization. Our energy decomposition and Kohn‐Sham molecular orbital analyses reveal cooperativity in all studied systems, stemming from the charge separation within the σ‐electronic system by charge transfer from the carbonyl oxygen lone pair donor orbital of one monomer towards the σ* N−H antibonding acceptor orbital of the neighboring monomer. This key orbital interaction causes the C=O bonds to elongate, which, in turn, results in the contraction of the adjacent C−C single bonds that, ultimately, makes the ring moieties of deltamide and squaramide to become more regular. Notably, the π‐electron delocalization plays a much smaller role in the total interaction between the monomers in the chain.
Measuring Amyloid‐β Peptide Concentrations in Murine Brain with Improved ELISA Assay
Authors: Peng H. Benson , de Lannoy Inés A. M. , Pang K. Sandy 
Published: October 2021

AbstractThe amyloid‐β (Aβ) peptides of 40 and 42 amino acids that are implicated in Alzheimer's disease may potentially aggregate into toxic oligomers and form neuritic plaques. The enzyme‐linked immunosorbent assay (ELISA) is a facile method used for the determination of Aβ concentrations in biological matrices, namely plasma, cerebrospinal fluid, and brain. The method is mostly used for the measurement of Aβ concentrations in transgenic mice, but it is unknown whether the ELISA method is suitable for measuring low, endogenous levels of Aβ in the brains of wild‐type mice. The Aβ ELISA kit manufacturer recommends use of 5 M guanidine hydrochloride (GuHCl), a protein‐denaturing agent, for homogenization of the brain tissue, followed by dilution back down to 0.1 M to avoid quenching by GuHCl. Components of brain matrices and GuHCl that could interfere with the quantitation have not been investigated. In this article, we describe an improved method involving homogenization of mouse brain with 1 M instead of 5 M GuHCl, reducing the dilution factor by 5× to provide a higher sensitivity. The modified ELISA assay is improved for the quantitation of brain Aβ peptides in wild‐type mice, where Aβ peptide levels are much lower than those in transgenic mouse models. © 2021 Wiley Periodicals LLC.This article was corrected on 4 August 2022. See the end of the full text for details.
Breeding for resistance and integrated management of web blight in common bean
Authors: Beaver James S. , Martínez Figueroa Héctor , Godoy Lutz Graciela , Estévez de Jensen Consuela , Porch Timothy G. , Rosas Juan Carlos 
Published: October 2021

AbstractCommon bean (Phaseolus vulgaris L.) production in the humid tropics may increase if less predictable rainfall becomes a serious seed yield constraint in traditional areas of production. The successful production of common bean will require the effective management of common bean diseases favored by hot and humid conditions. Web blight (WB), caused by Thanatephorus cucumeris (Frank) Donk, is a serious disease of common bean in the humid tropics causing significant losses in both seed yield and seed quality. At present, only moderate levels of WB resistance have been identified. Leaf and seed damage and leaf lesion size are criteria that have been successfully used to screen common bean genotypes for WB resistance in the greenhouse and in the field. Pedigree selection has been successfully used to develop cultivars having moderate levels of resistance. Recurrent selection has been used to broaden the genetic base and to produce progeny having higher levels of WB resistance. Sources of resistance from secondary gene pools should be used to combine resistance genes from diverse sources. Common bean cultivars with earlier maturity, deep tap roots, and terminal drought tolerance may be desirable traits for farmers who plant later in the wet season to avoid WB. Seed production during the dry season using irrigation would help to reduce infection of the seed and transmission of the WB pathogen. Minimum tillage techniques are useful to help to reduce the spread of the disease. Biological control may contribute to the management of WB and complement genetic resistance.
Multisize CoS2 Particles Intercalated/Coated‐Montmorillonite as Efficient Sulfur Host for High‐Performance Lithium‐Sulfur Batteries
Authors: Wu Lian , Yu Yue , Dai Yongqiang , Zhao Yifang , Zeng Wei , Liao Bing , Pang Hao 
Published: October 2021

AbstractThe chemisorption and catalysis of lithium polysulfides (LiPSs) are effective strategies to suppress the shuttle effect in lithium‐sulfur (Li−S) batteries. Herein, multisize CoS2 particles intercalated/coated‐montmorillonite (MMT) as an efficient sulfur host is synthesized. As expected, the obtained S/CoS2@MMT cathode achieves an absorption‐catalysis synergistic effect through the polar MMT aluminosilicate sheets and the well‐dispersed nano‐micron CoS2 particles. Furthermore, efficient interlamellar ion pathways and interconnected conductive network are constructed within the composite host due to the intercalation/coating of CoS2 in/on MMT. Therefore, the S/CoS2@MMT cathode achieves an outstanding rate performance up to 5C (∼548 mAh g−1) and a high cycling stability with low capacity decay of 0.063 and 0.067 % per cycle for 500 cycles at 1C and 2C, respectively. With a higher sulfur loading of 4.0 mg cm−2, the cathode still delivers satisfactory rate and cycling performance. It shows that the CoS2@MMT host has great application prospects in Li−S batteries.
A New Anderson‐Type Polyoxometalate‐Based Metal‐Organic Complex for Multi‐Functional Electrochemical Application
Authors: Zhang Yu‐Chen , Tian Yuan , Chang Zhi‐Han , Liu Qian‐Qian , Chen Yong‐Zhen , Wang Jia‐Nan , Wang Xiu‐Li 
Published: October 2021

AbstractA new Anderson‐type polyoxometalate(POM)‐based one‐dimensional metal‐organic complex, namely, H2[Cu2[AlMo6(OH)6O18]2(3‐bpah)4(H2O)4] ⋅ 6H2O (1) (3‐bpah=N−N′‐bis(3‐pyridinecarboxamide)‐1,2‐cyclohexane) was synthesized by hydrothermal method. Implement basic characterization operations of single crystal X‐ray diffraction, IR spectroscopy, X‐ray powder diffraction and thermogravimetric analysis were performed. Complex 1 possesses not only the typical electrochemical behavior of the Anderson‐type polyoxoanion, but also excellent electrochemical stability. The carbon paste electrode bulk modified by complex 1(1‐CPE) can be used as an ampere sensor to detect potassium nitrite. The carbon cloth‐based electrode fabricated by complex 1(1‐CC)was capable of being used as electrocatalyst for hydrogen evolution reaction, the overpotential is 480 mV at the current density of 10 mA cm−2. 1‐CC can also be used as capacitor electrode, which shows an area capacitance of 293 mF cm−2 in 0.1 M H2SO4 solution and up to 10 hours of life stability. It can maintain 89.7 % of the capacitance after 1000 cycles of constant current charge/discharge.
Construction of Benzo‐Fused Heterocycles by Epoxide–Heteronucleophile Cyclization: Applications in the Synthesis of Natural Products and Designed Molecules
Authors: Jyoti Das Arup , Kumar Das Sajal 
Published: October 2021

AbstractConstruction of benzo‐fused heterocycles, specifically which have one or more sp3 stereogenic carbon atoms on the heterocyclic ring, by intramolecular ring‐opening cyclization of epoxides with O‐ and N‐nucleophiles is a powerful synthetic tool in organic synthesis. In this Review, we analyze the efficiency of such a heterocyclization approach in natural product synthesis and synthetic methodologies published since the year 2000. In addition to briefly discussing the synthetic methods of accessing the requisite epoxide substrates, important aspects of the subsequent cyclization reaction, such as reaction conditions, endo‐ versus exo‐regioselectivity, protecting or functional group compatibility, and enantio‐ and distereoselectivity are surveyed. Although the literature of organic chemistry in the last four decades has witnessed a large number of reviews/book chapters on the epoxide ring‐opening chemistry, the title topic has never been reviewed. Herein, we have systematized it as a dedicated review for the first time.
Step‐Economical Route to 2‐Amido‐3‐bromobenzo[b]thiophenes via Ynamide Formation and Selectfluor‐Mediated Oxidative Bromocyclization
Authors: Hong Su Jeong , Yoon Chang Ju , Lim Hee Nam , Yeom Hyun‐Suk 
Published: October 2021

AbstractA one‐pot synthesis of 2‐amido‐3‐bromobenzo[b]thiophenes based on C−N coupling and oxidative bromocyclization reactions was developed. This enables a modular approach to obtain diverse substituents at the C2 position of benzothiophenes by employing structurally modified sulfonamides. Oxidative cyclization was driven by Selectfluor and represents a previously unreported recycling method for the bromide anion byproducts of the C−N bond coupling step. The details of the study are described fully herein.