bluuebunny/crossref_metadata_2025_split huggingface dataset:
Density Functional Theory Investigation of the Doping Effects of Bromine and Fluorine on the Electronic and Optical Properties of Neutral and Ionic Perylene
Authors: Abubakar Auwal A. , Suleiman A. B. , Gidado A. S. 
Published: November 2021

Perylene and its derivatives are some of the promising organic semiconductors. They have found vast applications in many areas such as photovoltaic systems, organic light-emitting diodes, and so on. The instability of organic molecules under ambient conditions is one factor deterring the commercialization of organic semiconductor devices. Currently, most of the investigation of Perylene and its derivatives concentrated on its diimide and bisimide derivatives. In this work, an investigation of the effects of doping Bromine and Fluorine on the electronic and non-linear optical properties was carried out based on Density Functional Theory (DFT) as implemented in the Gaussian 09 software package. We computed the Molecular geometries of the molecules, HOMO-LUMO energy gap, global chemical indices and non-linear optical properties using the same method. The bond lengths and angles of the mono-halogenated molecules at different charge states were found to be less than that of the isolated Perylene. 1-fluoroperylene was found to be the most stable amongst the studied molecule for having the least bond angles and bond lengths. In the calculation of the energy bandgap neutral 1-fluoroperylene was observed to have the highest energy gap 3.0414 eV and 3.0507 eV for 6-31++G(d,p) and 6-311++G(d,p) basis sets respectively. These results were found to agree with the existing literature. This reconfirmed 1-fluoroperylene as the most stable molecule. The computations of the ionic molecules reported small values of the energy gap. The molecule with the most chemical hardness was obtained to be the neutral 1-fluoroperylene with a chemical hardness of 1.5253eV. All the ionic molecules results were found to be more reactive than their neutral form for having lower values of chemical hardness. For NLO calculations, the results showed an increment in their values with the ionic hybrid molecules having the largest values. In the case of first-order hyper-polarizability, 1-bromoperylene (neutral), 1-fluoroperylene (neutral), 1-bromoperylene (anionic), 1-fluoroperylene (anionic), 1-bromoperylene (cationic) and 1-fluoroperylene (cationic) were found to be 73.93%, 1.71%, 83.9%, 39.2%,38.7% and 41.7% larger than that of Urea respectively. These calculated results make these hybrid molecules suitable for a wide range of optoelectronic applications.
Cross‐Border Travel for Reproductive Health
Authors: Mishtal Joanna , De Zordo Silvia 
Published: November 2021

AbstractAbortion travel across national borders is a significant phenomenon in Europe and elsewhere around the world. The fragmented international reproductive policy landscape means that access to abortion care varies substantially between countries. Regional differences in access to services may also fuel in‐country travel for abortion care.A growing body of debates and research examining reproductive rights and access to abortion care reveals that women and pregnant people seek abortion abroad because of legal, socio‐economic and administrative barriers to the service in their country of residence. The impacts of these policy restrictions are numerous for people seeking care abroad, including distress when faced with inadequate healthcare system at home, and the hardships of travel abroad and navigating foreign health structures. Ethical implications of fragmented and restrictive abortion policies include the perpetuation of the stratification of care based on gender, citizenship, class, legal documentation status and other forms of inequalities.Key ConceptsCross‐border reproductive care includes travel for abortion services.Reproductive rights and policies vary between countries, thereby creating a fragmented policy landscape in which access to abortion care varies significantly.Women and pregnant people travel abroad for abortion services when they are unable to obtain them in their country of residence.Barriers to abortion access include gestational age limits, mandatory waiting period, mandatory counselling, health professionals' refusal of care citing conscience‐based objection, abortion stigma and financial resources.The fact that women and pregnant people have to travel internationally for this essential health care is problematic from ethical, social and political perspectives.States should consider liberalising their reproductive rights in order to guarantee abortion care to their citizens and residents.
Organ Transplants and Buddhism
Authors: Voyce Malcolm 
Published: November 2021

AbstractThis article discusses the conflicting paradigms of life and death as indicated within Buddhism and Western biomedicine as regards the donation of the body after death.The article firstly describes the Western views of death and the importance of the ‘brain dead’ approach and consequences of the procurement of bodies that may arguably not be dead.Secondly, it explores Western ideas on organ transplants and how such views may not be in accordance with Buddhist ideas of the body, death, and the afterlife. In particular, the article describes how Buddhists may wish to structure their death and how these desires may not fit in within the structure and operation of ‘transplant medicine’.Key ConceptsWhile some Buddhists view organ transplants positively as they represent acts of generosity, some see transplants as the detrimental to the chances of individual's spiritual progress.Some Buddhists find the brain death theory compatible with their view of death. Other Buddhists argue that the body should be seen as an assemblage of organs so a person may be still alive if the brain is dead as in the Buddhist view of the body, consciousness is spread throughout the body and is not centred in the brain.
Pressure‐Treated Engineering to Harvest Enhanced Green Emission in Mn‐Based Organic–Inorganic Metal Halides at Ambient Conditions
Authors: Zhao Xiaohui , Wu Min , Liu Hao , Wang Yixuan , Wang Kai , Yang Xinyi , Zou Bo 
Published: November 2021

AbstractIn the pressure‐induced emission enhancement paradigms, harvesting enhanced emission on the basis of original color is still largely hampered due to the recovery or decrement of emission intensity upon decompression. Here, a pressure‐treated strategy is reported to achieve the remarkable green emission enhancement of organic–inorganic metal halide (OIMH) [PP14]2[MnBr4] (N‐butyl‐N‐methylpiperidinium [PP14]+) at ambient conditions. After a cycle of 1 atm to 15.2 GPa, the [PP14]2[MnBr4] shows a 1.67‐fold enhancement in the photoluminescence quantum yield from 54.5% to 90.8%, and green emission monochromaticity is unexpectedly retained. The restriction of motion freedom of [MnBr4]2− by increased Br···H interactions is highly responsible for the intense emission. Furthermore, [PP14]2[MnBr4] exhibits significant piezochromism that shifts from green to red, and an ultrabroad tunability of 185 nm is observed below 12.5 GPa. The enhancement of the crystal field splitting energy and the reduction of the relaxation from the low‐energy excited state 4T1 to the ground state 6A1 that is caused by the shrinkage of MnBr bond result in the red shift of emission. This work sheds light on the effects of pressure treatment in boosting emission enhancement and facilitates the design of new OIMHs with the desired emission properties.
Generation and Control of Terahertz Spin Currents in Topology‐Induced 2D Ferromagnetic Fe3GeTe2|Bi2Te3 Heterostructures
Authors: Chen Xinhou , Wang Hangtian , Liu Haijiang , Wang Chun , Wei Gaoshuai , Fang Chan , Wang Hanchen , Geng Chunyan , Liu Shaojie , Li Peiyan , Yu Haiming , Zhao Weisheng , Miao Jungang , Li Yutong , Wang Li , Nie Tianxiao , Zhao Jimin , Wu Xiaojun 
Published: November 2021

AbstractFuture information technologies for low‐dissipation quantum computation, high‐speed storage, and on‐chip communication applications require the development of atomically thin, ultracompact, and ultrafast spintronic devices in which information is encoded, stored, and processed using electron spin. Exploring low‐dimensional magnetic materials, designing novel heterostructures, and generating and controlling ultrafast electron spin in 2D magnetism at room temperature, preferably in the unprecedented terahertz (THz) regime, is in high demand. Using THz emission spectroscopy driven by femtosecond laser pulses, optical THz spin‐current bursts at room temperature in the 2D van der Waals ferromagnetic Fe3GeTe2 (FGT) integrated with Bi2Te3 as a topological insulator are successfully realized. The symmetry of the THz radiation is effectively controlled by the optical pumping incidence and external magnetic field directions, indicating that the THz generation mechanism is the inverse Edelstein effect contributed spin‐to‐charge conversion. Thickness‐, temperature‐, and structure‐dependent nontrivial THz transients reveal that topology‐enhanced interlayer exchange coupling increases the FGT Curie temperature to room temperature, which provides an effective approach for engineering THz spin‐current pulses. These results contribute to the goal of all‐optical generation, manipulation, and detection of ultrafast THz spin currents in room‐temperature 2D magnetism, accelerating the development of atomically thin high‐speed spintronic devices.
Self‐Healing Hydrogel Embodied with Macrophage‐Regulation and Responsive‐Gene‐Silencing Properties for Synergistic Prevention of Peritendinous Adhesion
Authors: Cai Chuandong , Zhang Xinshu , Li Yuange , Liu Xuanzhe , Wang Shuo , Lu Mingkuan , Yan Xiong , Deng Lianfu , Liu Shen , Wang Fei , Fan Cunyi 
Published: November 2021

AbstractAntiadhesion barriers such as films and hydrogels used to wrap repaired tendons are important for preventing the formation of adhesion tissue after tendon surgery. However, sliding of the tendon can compress the adjacent hydrogel barrier and cause it to rupture, which may then lead to unexpected inflammation. Here, a self‐healing and deformable hyaluronic acid (HA) hydrogel is constructed as a peritendinous antiadhesion barrier. Matrix metalloproteinase‐2 (MMP‐2)‐degradable gelatin‐methacryloyl (GelMA) microspheres (MSs) encapsulated with Smad3‐siRNA nanoparticles are entrapped within the HA hydrogel to inhibit fibroblast proliferation and prevent peritendinous adhesion. GelMA MSs are responsively degraded by upregulation of MMP‐2, achieving on‐demand release of siRNA nanoparticles. Silencing effect of Smad3‐siRNA nanoparticles is around 75% toward targeted gene. Furthermore, the self‐healing hydrogel shows relatively attenuated inflammation compared to non‐healing hydrogel. The mean adhesion scores of composite barrier group are 1.67 ± 0.51 and 2.17 ± 0.75 by macroscopic and histological evaluation, respectively. The proposed self‐healing hydrogel antiadhesion barrier with MMP‐2‐responsive drug release behavior is highly effective for decreasing inflammation and inhibiting tendon adhesion. Therefore, this research provides a new strategy for the development of safe and effective antiadhesion barriers.
Recent Advances in Oxidation Stable Chemistry of 2D MXenes
Authors: Cao Fangcheng , Zhang Ye , Wang Hongqing , Khan Karim , Tareen Ayesha Khan , Qian Wenjing , Zhang Han , Ågren Hans 
Published: November 2021

AbstractAs an emerging star of 2D nanomaterials, 2D transition metal carbides and nitrides, named MXenes, present a large potential in various research areas owing to their intrinsic multilayer structure and intriguing physico‐chemical properties. However, the fabrication and application of functional MXene‐based devices still remain challenging as they are prone to oxidative degradation under ambient environment. Within this review, the preparation methods of MXenes focusing on the recent investigations on their thermal structure–stability relationships in inert, oxidizing, and aqueous environments are systematically introduced. Moreover, the key factors that affect the oxidation of MXenes, such as, atmosphere, temperature, composition, microstructure, and aqueous environment, are reviewed. Based on different scenarios, strategies for avoiding or delaying the oxidation of MXenes are proposed to encourage the utilization of MXenes in complicated environments, especially at high temperature. Furthermore, the chemistry of MXene‐derived oxides is analyzed, which can offer perspectives on the further design and fabrication of novel 2D composites with the unique structures of MXenes being preserved.
Defect‐Free Metal–Organic Framework Membrane for Precise Ion/Solvent Separation toward Highly Stable Magnesium Metal Anode
Authors: Zhang Yijie , Li Jiang , Zhao Wanyu , Dou Huanglin , Zhao Xiaoli , Liu Yuan , Zhang Bowen , Yang Xiaowei 
Published: November 2021

AbstractMetallic magnesium batteries are promising candidates beyond lithium‐ion batteries; however, a passive interfacial layer because of the electro‐reduction of solvents on Mg surfaces usually leads to ultrahigh overpotential for the reversible Mg chemistry. Inspired by the excellent separation effect of permselective metal–organic framework (MOF) at angstrom scale, a large‐area and defect‐free MOF membrane directly on Mg surfaces is here constructed. In this process, the electrochemical deprotonation of ligand can be facilitated to afford the self‐correcting of intercrystalline voids until a seamless membrane formed, which can eliminate nonselective intercrystalline diffusion of electrolyte and realize selective Mg2+ transport but precisely separate the solvent molecules from the MOF channels. Compared with the continuous solvent reduction on bare Mg anode, the as‐constructed MOF membrane is demonstrated to significantly stabilize the Mg electrode via suppressing the permeation of solvents, hence contributing to a low‐overpotential plating/stripping in conventional electrolytes. The concept is demonstrated that membrane separation can serve as solid‐electrolyte interphase, which would be widely applicable to other energy‐storage systems.
Dropwise Condensation by Nanoengineered Surfaces: Design, Mechanism, and Enhancing Strategies
Authors: Liu Liying , Wang Shuangfeng , Zeng Xinjuan , Pi Pihui , Wen Xiufang 
Published: November 2021

AbstractCondensation is a common heat transfer process widely used in power plants, seawater desalination, and refrigeration industry. Highly efficient condensation is of great importance to save energy, improve operating efficiency of energy systems, and protect the environment. Compared with its filmwise counterpart, dropwise condensation has much higher heat transfer efficiency and is projected as the future condensation process. Various nanoengineered surfaces, including superhydrophobic surfaces, hybrid surfaces with different combinations of surface wettability, and slippery liquid‐infused surfaces, have been designed and applied to sustain and enhance dropwise condensation. In this review, the theories related to surface wetting and liquid mobility are summarized first, followed by an overview of the recent progress on these three major types of nanoengineered surfaces in dropwise condensation. Their contribution to heat transfer enhancement is also discussed, emphasizing on the promotion of nucleation and droplet departure. Given the critical impact of flooding in condensation heat transfer, studies that addressed flooding phenomenon at high subcooling are further reviewed. Various applications that use dropwise condensation surfaces are also summarized. Current challenges in dropwise condensation with nanoengineered surfaces are provided in the end, together with perspectives to accelerate its commercialization.
Fine Particulate Matter Induces Childhood Asthma Attacks via Extracellular Vesicle‐Packaged Let‐7i‐5p‐Mediated Modulation of the MAPK Signaling Pathway
Authors: Zheng Rui , Du Mulong , Tian Man , Zhu Zhaozhong , Wei Chengcheng , Chu Haiyan , Gan Cong , Liang Jiayuan , Xue Renjie , Gao Fang , Mao Zhenguang , Wang Meilin , Zhang Zhengdong 
Published: November 2021

AbstractFine particulate matter less than 2.5 µm in diameter (PM2.5) is a major risk factor for acute asthma attacks in children. However, the biological mechanism underlying this association remains unclear. In the present study, PM2.5‐treated HBE cells‐secreted extracellular vesicles (PM2.5‐EVs) caused cytotoxicity in “horizontal” HBE cells and increased the contractility of “longitudinal” sensitive human bronchial smooth muscle cells (HBSMCs). RNA sequencing showed that let‐7i‐5p is significantly overexpressed in PM2.5‐EVs and asthmatic plasma; additionally, its level is correlated with PM2.5 exposure in children with asthma. The combination of EV‐packaged let‐7i‐5p and the traditional clinical biomarker IgE exhibits the best diagnostic performance (area under the curve [AUC] = 0.855, 95% CI = 0.786–0.923). Mechanistically, let‐7i‐5p is packaged into PM2.5‐EVs by interacting with ELAVL1 and internalized by both “horizontal” recipient HBE cells and “longitudinal” recipient‐sensitive HBSMCs, with subsequent activation of the MAPK signaling pathway via suppression of its target DUSP1. Furthermore, an injection of EV‐packaged let‐7i‐5p into PM2.5‐treated juvenile mice aggravated asthma symptoms. This comprehensive study deciphered the remodeling of the extracellular environment mediated by the secretion of let‐7i‐5p‐enriched EVs during PM2.5‐induced asthma attacks and identified plasma EV‐packaged let‐7i‐5p as a novel predictor of childhood asthma.
Eutectic Etching toward In‐Plane Porosity Manipulation of Cl‐Terminated MXene for High‐Performance Dual‐Ion Battery Anode
Authors: Zhang Maiwen , Liang Ruilin , Yang Na , Gao Rui , Zheng Yun , Deng Ya‐Ping , Hu Yongfeng , Yu Aiping , Chen Zhongwei 
Published: November 2021

AbstractContinuous discoveries in the field of metallic conductive MXenes have shown their feasibility as electrode materials, but their employment remains impeded by low surface area and inhomogeneous edge terminations generated by hazardous HF etching. To solve these problems, for the first time, a eutectic mixture etching strategy is utilized to accomplish one‐step synthesis of Cl‐terminated MXene (Ti3C2Cl2) with tunable in‐plane porosity from a MAX precursor (Ti3AlC2) through manipulating the phase transition of the selected salt melt. Specifically, the temperature and composition of the NaCl/ZnCl2 salt mixture are controlled to initiate a mechanism that creates and critically preserves the MXene pore structure, leading to substantial increment in material mesoporosity and a fourfold increase in surface area. Moreover, X‐ray spectroscopy analyses reveal increased TiC6 octahedral symmetry and density functional theory (DFT) modeling suggests a lower Li diffusion barrier, which imply high suitability for ion transport. Benefiting from these optimizations, mesoporous Ti3C2Cl2 delivers a high capacity of 382 mAh g−1 at 0.1 A g−1 as a dual‐ion battery anode, with capacity retention over 89% after 1000 cycles at 2.0 A g−1. Overall, this study presents a green chemistry approach that enables direct synthesis of MXenes with optimal porosity and surface termination for electrochemical applications, providing fresh insights for targeted structure modifications.
Political returns to ad hoc farm payments?
Authors: Janzen Joseph P. , Malone Trey , Schaefer K. Aleks , Scheitrum Daniel P. 
Published: November 2021

AbstractThis paper investigates the extent to which ad hoc farm payments made under the Market Facilitation Program (MFP) and the Coronavirus Food Assistance Program (CFAP) affected voting patterns in the 2020 Presidential Election. MFP and CFAP payments were historically unique not only in terms of their magnitude, but also because they were authorized almost entirely by the incumbent Administration of President Donald Trump without direct Congressional authorization or appropriation. Our results indicate that these payments did influence county‐level voting outcomes. The observed response is driven almost exclusively by increased turnout among Trump supporters—we do not observe evidence that ad hoc payments generated widespread “vote switching” away from the Democratic or third‐party candidates and toward Trump. We find the MFP and CFAP programs generated 677,512 votes for Republican candidate Trump in the 2020 Presidential Election with an estimated cost‐per‐vote‐gained of $66,124. These votes induced by ad hoc farm payments were insufficient to change electoral college outcomes in any U.S. state.
Toward explainable and advisable model for self‐driving cars
Authors: Kim Jinkyu , Rohrbach Anna , Akata Zeynep , Moon Suhong , Misu Teruhisa , Chen Yi‐Ting , Darrell Trevor , Canny John 
Published: November 2021

AbstractHumans learn to drive through both practice and theory, for example, by studying the rules, while most self‐driving systems are limited to the former. Being able to incorporate human knowledge of typical causal driving behavior should benefit autonomous systems. We propose a new approach that learns vehicle control with the help of human advice. Specifically, our system learns to summarize its visual observations in natural language, predict an appropriate action response (eg, “I see a pedestrian crossing, so I stop”), and predict the controls, accordingly. Moreover, to enhance the interpretability of our system, we introduce a fine‐grained attention mechanism that relies on semantic segmentation and object‐centric RoI pooling. We show that our approach of training the autonomous system with human advice, grounded in a rich semantic representation, matches or outperforms prior work in terms of control prediction and explanation generation. Our approach also results in more interpretable visual explanations by visualizing object‐centric attention maps. We evaluate our approach on a novel driving dataset with ground‐truth human explanations, the Berkeley DeepDrive eXplanation (BDD‐X) dataset.
Hybrid organic‐inorganic acid catalysts: The effect of active sites localization on catalytic characteristics in the processes of alcohols' etherification. A review
Authors: Vlasenko Nina V. , Strizhak Peter E. 
Published: November 2021

AbstractThis article reviews the various types of hybrid organic–inorganic resin catalysts: mixed and co‐precipitated composites, loaded, and tailored systems. The review gives a generalization of the authors' results in the field of synthesis and research of organic–inorganic resin catalysts, in the context of the main trends in the development of this field of science. Based on a comparison of the productivity of organic–inorganic and commercial sulfonic resins, the role of acid sites localization for determining the catalytic characteristics of sulfonic resin catalysts in ethanol and isopropanol etherification with isobutylene is discussed. Studies showed that acid sites of loaded sulfonic resins, localized on the external surface, have the highest productivity. The effect of morphology on the differences in the activity of different types of sulfonic resins in the etherification reactions is more pronounced for materials with limited accessibility of acid sites due to internal diffusion. With an increase in the accessibility of acid sites, the polarity and molecule size of the reacting alcohols become the predominant factors. These findings have an impact on the design of organic–inorganic resin catalysts with high performance.