bluuebunny/crossref_metadata_2025_split huggingface dataset:
Deposition of the Spin Crossover FeII–Pyrazolylborate Complex on Au(111) Surface at the Molecular Level
Authors: Montenegro‐Pohlhammer Nicolás , Sánchez‐de‐Armas Rocío , Calzado Carmen J. 
Published: September 2020

AbstractThe interaction at the molecular level of the spin‐crossover (SCO) FeII((3,5‐(CH3)2Pz)3BH)2 complex with the Au(111) surface is analyzed by means of rPBE periodic calculations. Our results show that the adsorption on the metallic surface enhances the transition energy, increasing the relative stability of the low spin (LS) state. The interaction indeed is spin‐dependent, stronger for the low spin than the high spin (HS) state. The different strength of the Fe ligand field at low and high temperature manifests on the nature, spatial extension and relative energy of the states close to the Fermi level, with a larger metal–ligand hybridization in the LS state. This feature is of relevance for the differential adsorption of the LS and HS molecules, the spin‐dependent conductance, and for the differences found in the corresponding STM images, correctly reproduced from the density of states provided by the rPBE calculations. It is expected that this spin dependence will be a general feature of the SCO molecule–substrate interaction, since it is rooted in the different ligand field of Fe site at low and high temperatures, a common hallmark of the FeII SCO complexes. Finally, the states involved in the LIESST phenomenon has been identified through NEVPT2 calculations on a model reaction path. A tentative pathway for the photoinduced LS→HS transition is proposed, that does not involve the intermediate triplet states, and nicely reproduces both the blue laser wavelength required for the activation, and the wavelength of the reverse HS → LS transition.
Doubly Protective MOF‐Photo‐Fabrics: Facile Template‐Free Synthesis of PCN‐222‐Textiles Enables Rapid Hydrolysis, Photo‐Hydrolysis and Selective Oxidation of Multiple Chemical Warfare Agents and Simulants
Authors: Barton Heather F. , Jamir Jovenal D. , Davis Alexandra K. , Peterson Gregory W. , Parsons Gregory N. 
Published: September 2020

AbstractNew materials and chemical knowledge for improved personal protection are among the most pressing needs in the international community. Reported attacks using chemical warfare agents (CWAs,) including organophosphate soman (GD) and thioether mustard gas (HD) are driving research in field‐deployable catalytic composites for rapid toxin degradation. In this work, we report simple template‐free low temperature synthesis that enables for the first time, a deployable‐structured catalytic metal‐organic framework/polymer textile composite “MOF‐fabric” showing rapid hydrolysis and oxidation of multiple active chemical warfare agents, GD and HD, respectively, and their simulants. Our method yields new zirconium–porphyrin based nano‐crystalline PCN‐222 MOF‐fabrics with adjustable MOF loading and robust mechanical adhesion on low‐cost nonwoven polypropylene fibers. Importantly, we describe quantitative kinetic analysis confirming that our MOF‐fabrics are as effective as or better than analogous MOF powders for agent degradation, especially for oxidation. Faster oxidation using the MOF‐fabrics is ascribed to the composite geometry, where active MOF catalysts are uniformly displayed on the MOF‐textile enabling better reactant transport and reactive oxidant generation. Furthermore, we note the discovery of visible photo‐activation of GD hydrolysis by a MOF‐fabric, which is ascribed to oxidation at the active metal node site, significantly increasing the rate over that observed without illumination. These results provide important new insights into the design of future materials and chemical systems to protect military, first‐responders, and civilians upon exposure to complex chemical toxins.
Strategies of Removing Residual Lithium Compounds on the Surface of Ni‐Rich Cathode Materials†
Authors: Su Yuefeng , Li Linwei , Chen Gang , Chen Lai , Li Ning , Lu Yun , Bao Liying , Chen Shi , Wu Feng 
Published: September 2020

AbstractNi‐rich cathode materials have become one of the most promising cathode materials for advanced high‐energy Li‐ion batteries (LIBs) owing to their high specific capacity. However, Ni‐rich cathode materials are sensitive to the trace H2O and CO2 in the air, and tend to react with them to generate LiOH and Li2CO3 at the particle surface region (named residual lithium compounds, labeled as RLCs). The RLCs will deteriorate the comprehensive performances of Ni‐rich cathode materials and make trouble in the subsequent manufacturing process of electrode, including causing low initial coulombic efficiency and poor storage property, bringing about potential safety hazards, and gelatinizing the electrode slurry. Therefore, it is of considerable significance to remove the RLCs. Researchers have done a lot of work on the corresponding field, such as exploring the formation mechanism and elimination methods. This paper investigates the origin of the surface residual lithium compounds on Ni‐rich cathode materials, analyzes their adverse effects on the performance and the subsequent electrode production process, and summarizes various kinds of feasible methods for removing the RLCs. Finally, we propose a new research direction of eliminating the lithium residuals after comparing and summing up the above. We hope this work can provide a reference for alleviating the adverse effects of residual lithium compounds for Ni‐rich cathode materials’ industrial production.
Development of Novel 4‐Arylpyridin‐2‐one and 6‐Arylpyrimidin‐4‐one Positive Allosteric Modulators of the M1 Muscarinic Acetylcholine Receptor
Authors: Jörg Manuela , Khajehali Elham , van der Westhuizen Emma T. , C. Choy K. H. , Shackleford David M. , Tobin Andrew B. , Sexton Patrick M. , Valant Celine , Capuano Ben , Christopoulos Arthur , Scammells Peter J. 
Published: September 2020

AbstractThis study investigated the structure‐activity relationships of 4‐phenylpyridin‐2‐one and 6‐phenylpyrimidin‐4‐one M1 muscarinic acetylcholine receptor (M1 mAChRs) positive allosteric modulators (PAMs). The presented series focuses on modifications to the core and top motif of the reported leads, MIPS1650 (1) and MIPS1780 (2). Profiling of our novel analogues showed that these modifications result in more nuanced effects on the allosteric properties compared to our previous compounds with alterations to the biaryl pendant. Further pharmacological characterisation of the selected compounds in radioligand binding, IP1 accumulation and β‐arrestin 2 recruitment assays demonstrated that, despite primarily acting as affinity modulators, the PAMs displayed different pharmacological properties across the two cellular assays. The novel PAM 7 f is a potential lead candidate for further development of peripherally restricted M1 PAMs, due to its lower blood–brain‐barrier (BBB) permeability and improved exposure in the periphery compared to lead 2.
Spectator‐filter‐spreader‐stifler information propagation model with wake‐up mechanism in social networks
Authors: Liu Shuqi , Sun Chengai , Qiu Liqing , Wei Moji 
Published: September 2020

SummaryNowadays, social network platforms play a significant role in daily life, allowing people to hear what is going on around the world without leaving home. The research on the internal transformation of information propagation is critical, which can help restrain the propagation of fake information or rumors and promote the widespread dissemination of effective information. To better understand the transition of states in information propagation, this article considers a new filter state that does not transmit information temporarily and establishes a spectator‐filter‐spreader‐stifler (SFIR) model. Mainly, to explore the dynamics of information propagation, the article introduces two different wake‐up mechanisms including the spontaneous awakening of the filter and the infection of the leader spreaders to the passive stifler, which relies on the proportion of current spreaders as well as the doubt degree on information. Afterward, based on the average field equations built, the nonpropagation equilibrium point E0 and propagation equilibrium point E1 are obtained by theoretical analysis. Moreover, the simulation results reveal that spontaneous wake‐up mechanism accelerates the information propagation while leader spreaders infection increases the scope of information propagation, which can provide theoretical support for controlling information propagation more effectively.
Suicide‐related interpersonal needs of young Iranian people: A preliminary validation of thwarted belongingness and perceived burdensomeness constructs
Authors: Amini‐Tehrani Mohammadali , Sadeghi Raheleh , Nasiri Mohammad , Jalali Tina , Zamanian Hadi 
Published: September 2020

AbstractThe aim of the current study was to validate the Interpersonal Needs Questionnaire (INQ‐15) and to test its reliability in Persian‐speaking Iranian undergraduate students. In this cross‐sectional study, 485 undergraduate students (age: 20.66 ± 1.42, 60% female) were assessed on the two subscales of perceived burdensomeness (PB) and thwarted belongingness (TB) and the Suicide Behavior Questionnaire‐Revised (SBQ‐R). Exploratory structural equation modelling (ESEM) confirmed the construct validity of INQ‐14, excluding INQ#9. In addition, INQ#8, articulated in an equivalent Persian phrasing, loaded well on TB. The measurement model tested by confirmatory factor analysis (CFA) suggested INQ#11 to be eliminated, resulting in INQ‐13‐P to consist of PB and TB‐7. The internal consistency and convergent/discriminant validity were established. The concurrent validity of PB was solidly established in terms of past year suicidal ideation (PY‐SI) above and beyond anxiety, depression, prior suicidality, and TB‐7. The effect of PB on PY‐SI was stronger, where prior suicidality had already occurred or the perceived likelihood of future suicide (PLFS) was high. Moreover, TB‐7 could only indicate PY‐SI, where prior suicidality had already occurred or PLFS was high, albeit when PB was omitted. The interaction term was significant; however, beyond anxiety and depression, the effect of TB‐7 on PY‐SI was significant where PB was very high (n = 40, 8.25%). Therefore, future studies can utilize INQ‐13‐P as a valid and reliable instrument in Persian‐speaking populations. However, further studies should examine the construct validity of TB and its relationship with suicide ideation in different populations.
Emerging Potassium‐ion Hybrid Capacitors
Authors: Liu Meiqi , Chang Limin , Le Zaiyuan , Jiang Jiangmin , Li Jiahui , Wang Hairui , Zhao Cuimei , Xu Tianhao , Nie Ping , Wang Limin 
Published: September 2020

AbstractAs a new type of capacitor–battery hybrid energy storage device, metal‐ion capacitors have attracted widespread attention because of their high‐power density while ensuring energy density and long lifespan. Potassium‐ion capacitors (KICs) featuring the merits of abundant potassium resources, lower standard electrode potential, and low cost have been considered as potential alternatives to lithium‐/sodium‐ion capacitors. However, KICs still face issues including unsatisfactory reaction kinetics, low energy density, and poor lifetime owing to the large radius of the potassium ion. In this Review, the importance of emerging potassium‐ion capacitor is addressed. The Review offers a brief discussion of the fundamental working principle of KICs, along with an overview of recent advances and achievements of a variety of electrode materials for dual carbon and non‐dual carbon KICs. Furthermore, electrolyte chemistry, binders as well as electrode/electrolyte interface, are summarized. Finally, existing challenges and perspectives on further development of KICs are also presented.
Highly Reversible Na‐Intercalation into Graphite Recovered from Spent Li–Ion Batteries for High‐Energy Na‐Ion Capacitor
Authors: Divya Madhusoodhanan Lathika , Natarajan Subramanian , Lee Yun‐Sung , Aravindan Vanchiappan 
Published: September 2020

AbstractHigh‐performance Na‐ion capacitor (NIC) was constructed with graphite recovered from spent Li‐ion batteries (LIBs) as battery‐type negative electrode and high‐surface‐area activated carbon as a supercapacitor component. Unlike Li‐insertion into graphite, Na‐insertion into graphite is extremely limited; hence, a “solvent‐co‐intercalation” mechanism was proposed for high reversibility using ether family solvents. First, the Na‐insertion properties were assessed in the half‐cell assembly with 0.5 m NaPF6 in tetraethylene glycol dimethyl ether as an electrolyte solution and compared with the commercial graphite. The NIC comprised pre‐sodiated graphite as a negative electrode and commercial activated carbon as a cathode. This fascinating NIC configuration displayed the maximum energy density of 59.93 Wh kg−1 with exceptional cyclability of 5000 cycles at ambient temperature with approximately 98 % retention. Interestingly, the electrode aging process in the presence of electrolyte resulted in approximately 19 % higher energy density than the routine electrode heat treatment. Further, the electrochemical activity of the NIC at various temperatures was studied, and it was found that the graphite recovered from spent LIBs could be effectively reused towards the construction of high‐performance charge storage devices with exceptional performance.
Quantitative analysis of total methenolone in animal source food by liquid chromatography‐tandem mass spectrometry
Authors: Zheng Junping , Ye Cheng , Wang Peng , Liu Yang , Yang Huabing , Liu Hongtao 
Published: September 2020

AbstractMethenolone, an anabolic androgenic steroid, has been applied to improve the quality and protein content of meat in animal husbandry. However, the usage of methenolone in sports is banned for its doping effects. Several methods have been reported to monitor the content of methenolone in serum and urine samples, but a highly sensitive detection system has not been developed for the determination of methenolone in animal source food due to its constituent complexity. In this study, a novel detection system was developed to quantify the contents of both free and conjugated methenolone in animal source food including pork, beef, mutton, milk, and eggs by using high‐performance liquid chromatography‐tandem mass spectrometry (HPLC‐MS/MS) coupled with delicate pretreatment procedures. The conjugated methenolone in the above food samples was released by dual enzyme digestion, and the total methenolone was extracted by 1% formic acid in acetonitrile, followed by the purification using a PRiME HLB column or QuEChERS (Quick, Easy, Cheap, Effective, Rugged, and Safe) salt. The compound d3‐methyltestosterone was used as an internal standard to minimize matrix interference. Finally, a wide linear range (0.5–20 μg/kg), low limit of detection (LOD) (0.3 μg/kg), good precision (<7% relative standard deviation), and high recovery (>90%) were obtained in the study of method validation. In summary, this analytical method provides a practicable monitoring tool for the quantification of methenolone in animal source food.
Physiological adaptations to sugar‐mimic alkaloids: Insights from Bombyx mori for long‐term adaption and short‐term response
Authors: Jia Shunze , Li Yinghui , Dai Xiangping , Li Xiaotong , Zhou Yanyan , Xu Yusong , Wang Huabing 
Published: September 2020

AbstractInsects evolved adaptive plasticity to minimize the effects of the chemical defenses of their host plants. Nevertheless, the expressional response and adaptation of phytophagous specialists for long‐term adaption and short‐term response to host phytochemicals remains largely unexplored. The mulberry (Morus alba)–silkworm (Bombyx mori) interaction is an old and well‐known model of plant–insect interaction. In this study, we examined the long‐term adaption and short‐term response of the mulberry‐specialist silkworm to two sugar‐mimic alkaloids in mulberry: the commonly encountered 1‐deoxynojirimycin (1‐DNJ) and occasionally encountered 1,4‐dideoxy‐1,4‐imino‐D‐arabinitol (D‐AB1), respectively. Global transcriptional patterns revealed that the physiological responses induced by the selective expression of genes involved in manifold cellular processes, including detoxification networks, canonical digestion processes, target enzymes, and other fundamental physiological processes, were crucial for regulating metabolic homeostasis. Comparative network analysis of the effects of exposure to D‐AB1 and 1‐DNJ supported the contention that B. mori produced similar and specific trajectories of changed gene expression in response to different sugar‐mimic alkaloids. D‐AB1 elicited a substantial proportion of downregulated genes relating to carbohydrate metabolism, catabolic process, lipid metabolism, and glycan biosynthesis and metabolism. This study dramatically expands our knowledge of the physiological adaptations to dietary sugar‐mimic alkaloid intake and uncovered both metabolic evolutionarily responses and unique adaptive mechanisms previously unknown in insects.
Evolution and plasticity of morph‐specific integration in the bull‐headed dung beetle Onthophagus taurus
Authors: Rohner Patrick T. , Macagno Anna L. M. , Moczek Armin P. 
Published: September 2020

AbstractDevelopmental and evolutionary processes underlying phenotypic variation frequently target several traits simultaneously, thereby causing covariation, or integration, among phenotypes. While phenotypic integration can be neutral, correlational selection can drive adaptive covariation. Especially, the evolution and development of exaggerated secondary sexual traits may require the adjustment of other traits that support, compensate for, or otherwise function in a concerted manner. Although phenotypic integration is ubiquitous, the interplay between genetic, developmental, and ecological conditions in shaping integration and its evolution remains poorly understood. Here, we study the evolution and plasticity of trait integration in the bull‐headed dung beetle Onthophagus taurus which is characterized by the polyphenic expression of horned (‘major’) and hornless (‘minor’) male morphs. By comparing populations subject to divergent intensities of mate competition, we tested whether mating system shifts affect integration of traits predicted to function in a morph‐specific manner. We focussed on fore and hind tibia morphology as these appendages are used to stabilize major males during fights, and on wings, as they are thought to contribute to morph‐based differences in dispersal behavior. We found phenotypic integration between fore and hind tibia length and horn length that was stronger in major males, suggesting phenotypic plasticity in integration and potentially secondary sexual trait compensation. Similarly, we observed that fore tibia shape was also integrated with relative horn length. However, although we found population differentiation in wing and tibia shape and allometry, populations did not differ in integration. Lastly, we detected little evidence for morph differences in integration in either tibia or wing shape, although wing allometries differed between morphs. This contrasts with previous studies documenting intraspecific differentiation in morphology, behavior, and allometry as a response to varying levels of mate competition across O. taurus populations. We discuss how sexual selection may shape morph‐specific integration, compensation, and allometry across populations.
DNA Barcoding and geographical scale effect: The problems of undersampling genetic diversity hotspots
Authors: Gaytán Álvaro , Bergsten Johannes , Canelo Tara , Pérez‐Izquierdo Carlos , Santoro Maria , Bonal Raul 
Published: September 2020

AbstractDNA barcoding identification needs a good characterization of intraspecific genetic divergence to establish the limits between species. Yet, the number of barcodes per species is many times low and geographically restricted. A poor coverage of the species distribution range may hamper identification, especially when undersampled areas host genetically distinct lineages. If so, the genetic distance between some query sequences and reference barcodes may exceed the maximum intraspecific threshold for unequivocal species assignation. Taking a group ofQuercusherbivores (moths) in Europe as model system, we found that the number of DNA barcodes from southern Europe is proportionally very low in the Barcoding of Life Data Systems. This geographical bias complicates the identification of southern query sequences, due to their high intraspecific genetic distance with respect to barcodes from higher latitudes. Pairwise intraspecific genetic divergence increased along with spatial distance, but was higher when at least one of the sampling sites was in southern Europe. Accordingly, GMYC (General Mixed Yule Coalescent) single‐threshold model retrieved clusters constituted exclusively by Iberian haplotypes, some of which could correspond to cryptic species. The number of putative species retrieved was more reliable than that of multiple‐threshold GMYC but very similar to results from ABGD and jMOTU. Our results support GMYC as a key resource for species delimitation within poorly inventoried biogeographic regions in Europe, where historical factors (e.g., glaciations) have promoted genetic diversity and singularity. Future European DNA barcoding initiatives should be preferentially performed along latitudinal gradients, with special focus on southern peninsulas.
A set of novel multi‐allelic SNPs for forensic application developed through massively parallel sequencing and its examples of population genetic studies
Authors: Liu Yanfang , Jin Xiaoye , Mei Shuyan , Lan Qiong , Fang Yating , Liu Chao , Zhu Bofeng 
Published: September 2020

AbstractMassively parallel sequencing (MPS) technology allows to simultaneously type multitudinous molecular genetic markers for many samples in one run with the feature of high detection resolution, and thereby arouses
the increasing attention from forensic science. Herein, multiple allelic single nucleotide polymorphisms (multi‐allelic SNPs) were screened for personal identification and parentage testing, and then were genotyped using MPS platform. Unrelated individuals of Chinese Mongolian and Kazakh groups were investigated to further estimate forensic effectiveness and applicability of these multi‐allelic SNPs. The results of sequencing efficiency estimations and forensic genetic statistical parameters demonstrated that this MPS panel of multi‐allelic SNPs was expected to be work for forensic applications. Subsequently, the exploration of population genetic variation patterns among the two investigated groups and other 26 reference populations revealed that these Chinese Mongolian and Kazakh groups had the similar population genetic patterns with the populations from East Asian, but European ancestral composition in the Kazakh group was higher than that in the Mongolian group. Currently, the present results were the preliminary research to scrutinize genetic information of these two ethnic minority groups employing multi‐allelic SNPs.