bluuebunny/crossref_metadata_2025_split huggingface dataset:
Texture Controlled Grain Growth in Thin Films Studied by 3D Potts Model
Authors: Zöllner Dana , Zlotnikov Igor 
Published: May 2019

AbstractThin films have numerous applications in optics, mechanics, and electricity, where the grain microstructure and the corresponding crystallography are key factors influencing materials properties as well as coarsening kinetics. However, even today this problem is often tackled by 2D means of treating thin films as quasi‐2D objects. In the present work, it is shown by modified 3D Potts model simulations that not only is the third dimension non‐negligible, but also how texture changes the growth kinetics, when the percentage of low angle grain boundaries varies systematically.
Miscibility Tuning for Optimizing Phase Separation and Vertical Distribution toward Highly Efficient Organic Solar Cells
Authors: Zhang Lifu , Yi Nan , Zhou Weihua , Yu Zoukangning , Liu Feng , Chen Yiwang 
Published: May 2019

AbstractBlending multidonor or multiacceptor organic materials as ternary devices has been recognized as an efficient and potential method to improve the power conversion efficiency of bulk heterojunction devices or single‐junction components in tandem design. In this work, a highly crystalline molecule, DRCN5T, is involved into a PTB7‐Th:PC70BM system to fabricate large‐area organic solar cells (OSCs) whose blend film thickness is up to 270 nm, achieving an impressive performance of 11.1%. The significant improvement of OSCs after adding DRCN5T is due to the formation of an interconnected fibrous network with decreased π–π stacking and enhanced domain purity, in addition to the optimized vertical distribution of PTB7‐Th and PC70BM, producing more effective charge separation, transport, and collection. The optimized morphology and performance are actually determined by the miscibility in different components, which can be quantitatively described by the Flory–Huggins interaction parameter of −0.80 and 2.94 in DRCN5T:PTB7‐Th and DRCN5T:PC70BM blends, respectively. The findings in this work can potentially guide the selection of an appropriate third additive for high‐performance OSCs for the sake of large‐area printing and roll‐to‐roll fabrication from the view of miscibility.
Monodispersed Copper(I)‐Based Nano Metal–Organic Framework as a Biodegradable Drug Carrier with Enhanced Photodynamic Therapy Efficacy
Authors: Cai Xuechao , Xie Zhongxi , Ding Binbin , Shao Shuai , Liang Shuang , Pang Maolin , Lin Jun 
Published: May 2019

AbstractPhotodynamic therapy (PDT) has emerged as an alternative treatment of cancers. However, the therapeutic efficiency of PDT is severely limited by the microenvironment of insufficient oxygen (O2) supply and overexpression of glutathione (GSH) in the tumor. Herein, a biodegradable O2‐loaded CuTz‐1@F127 (denoted as CuTz‐1‐O2@F127) metal–organic framework (MOF) therapeutic platform is presented for enhanced PDT by simultaneously overcoming intracellular hypoxia and reducing GSH levels in the tumor. The Cu(I)‐based MOF is capable of a Fenton‐like reaction to generate •OH and O2 in the presence of H2O2 under NIR irradiation. Meanwhile, the CuTz‐1‐O2@F127 nanoparticles (NPs) can release adsorbed O2, which further alleviates intracellular hypoxia. In addition, the CuI in CuTz‐1@F127 can react with intracellular GSH to reduce the excess GSH. In this way, the efficiency of PDT is greatly enhanced. After tail intravenous injection, the NPs show high antitumor efficacy through a synergistic effect under 808 nm laser irradiation. More importantly, the NPs are biodegradable. In vivo biodistribution and excretion experiments demonstrate that a total of nearly 90% of the NPs can be excreted via feces and urine within 30 d, which indicates significant prospects in the clinical treatment of cancers.
The Persistent Radical Effect in Organic Synthesis
Authors: Leifert Dirk , Studer Armido 
Published: May 2019

AbstractRadical–radical couplings are mostly nearly diffusion‐controlled processes. Therefore, the selective cross‐coupling of two different radicals is challenging and not a synthetically valuable transformation. However, if the radicals have different lifetimes and if they are generated at equal rates, cross‐coupling will become the dominant process. This high cross‐selectivity is based on a kinetic phenomenon called the persistent radical effect (PRE). In this Review, an explanation of the PRE supported by simulations of simple model systems is provided. Radical stabilities are discussed within the context of their lifetimes, and various examples of PRE‐mediated radical–radical couplings in synthesis are summarized. It is shown that the PRE is not restricted to the coupling of a persistent with a transient radical. If one coupling partner is longer‐lived than the other transient radical, the PRE operates and high cross‐selectivity is achieved. This important point expands the scope of PRE‐mediated radical chemistry. The Review is divided into two parts, namely 1) the coupling of persistent or longer‐lived organic radicals and 2) “radical–metal crossover reactions”; here, metal‐centered radical species and more generally longer‐lived transition‐metal complexes that are able to react with radicals are discussed—a field that has flourished recently.
The Hydrogenobyric Acid Structure Reveals the Corrin Ligand as an Entatic State Module Empowering B12 Cofactors for Catalysis
Authors: Kieninger Christoph , Deery Evelyne , Lawrence Andrew D. , Podewitz Maren , Wurst Klaus , Nemoto‐Smith Emi , Widner Florian J. , Baker Joseph A. , Jockusch Steffen , Kreutz Christoph R. , Liedl Klaus R. , Gruber Karl , Warren Martin J. , Kräutler Bernhard 
Published: May 2019

AbstractThe B12 cofactors instill a natural curiosity regarding the primordial selection and evolution of their corrin ligand. Surprisingly, this important natural macrocycle has evaded molecular scrutiny, and its specific role in predisposing the incarcerated cobalt ion for organometallic catalysis has remained obscure. Herein, we report the biosynthesis of the cobalt‐free B12 corrin moiety, hydrogenobyric acid (Hby), a compound crafted through pathway redesign. Detailed insights from single‐crystal X‐ray and solution structures of Hby have revealed a distorted helical cavity, redefining the pattern for binding cobalt ions. Consequently, the corrin ligand coordinates cobalt ions in desymmetrized “entatic” states, thereby promoting the activation of B12‐cofactors for their challenging chemical transitions. The availability of Hby also provides a route to the synthesis of transition metal analogues of B12.
Resolving the Unpaired‐Electron Orbital Distribution in a Stable Organic Radical by Kondo Resonance Mapping
Authors: Patera Laerte L. , Sokolov Sophia , Low Jonathan Z. , Campos Luis M. , Venkataraman Latha , Repp Jascha 
Published: May 2019

AbstractThe adsorption geometry and the electronic structure of a Blatter radical derivative on a gold surface were investigated by a combination of high‐resolution noncontact atomic force microscopy and scanning tunneling microscopy. While the hybridization with the substrate hinders direct access to the molecular states, we show that the unpaired‐electron orbital can be probed with Ångström resolution by mapping the spatial distribution of the Kondo resonance. The Blatter derivative features a peculiar delocalization of the unpaired‐electron orbital over some but not all moieties of the molecule, such that the Kondo signature can be related to the spatial fingerprint of the orbital. We observe a direct correspondence between these two quantities, including a pronounced nodal plane structure. Finally, we demonstrate that the spatial signature of the Kondo resonance also persists upon noncovalent dimerization of molecules.
PLLA–silver nanoparticles bionanocomposite membranes: Preparation, antibacterial activity, and in vitro hydrolytic degradation assessment
Authors: Zanella Gabrielle Susan , Becker Daniela , dos Santos Schneider Andrea Lima , Pezzin Ana Paula Testa , Silva Denise Abatti Kasper , Nogueira André Lourenço 
Published: May 2019

ABSTRACTSilver nanoparticles (AgNp) were synthesized in aqueous phase and transferred to chloroform using a fatty amine as phase transfer agent. Poly(l‐lactic acid) (PLLA) membranes were prepared using the “functionalized” chloroform. The amount of AgNp in the chloroform was determined by atomic absorption spectroscopy. Thermogravimetric analysis, differential scanning calorimetry, and field emission scanning electron microscopy were used to characterize the membranes. A decrease of the thermal stability of the membranes was observed upon the addition of AgNp; meanwhile, the polymer crystallinity degree increased, making the membranes more fragile and brittle. The in vitro degradation assessments of the membranes in artificial saliva suggested that the time necessary to degrade the PLLA reduced by raising the concentration of the nanostructures. Additionally, the antibacterial assays demonstrated that the addition of only 13 ppm of AgNp were enough to inhibit the formation of biofilm over the bionanocomposite membranes. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47998.
The evolution of family‐centered care: From supporting parent‐delivered interventions to a model of family integrated care
Authors: Franck Linda S. , O'Brien Karel 
Published: May 2019

AbstractThere is increasing recognition that parents play a critical role in promoting the health outcomes of low birthweight and preterm infants. Despite a large body of literature on interventions and models to support family engagement in infant care, parent involvement in the delivery of care for such infants is still restricted in many neonatal intensive care units (NICUs). In this article, we propose a taxonomy for classifying parent‐focused NICU interventions and parent‐partnered care models to aid researchers, clinical teams, and health systems to evaluate existing and future approaches to care. The proposed framework has three levels: interventions to support parents, parent‐delivered interventions, and multidimensional models of NICU care that explicitly incorporate parents and partners in the care of their preterm or low birthweight infant. We briefly review the available evidence for interventions at each level and highlight the strong level of research evidence to support the parent‐delivered intervention of skin‐to‐skin contact (also known as the Kangaroo Care position) and for the Kangaroo mother care and family integrated care models of NICU care. We suggest directions for future research and model implementation to improve and scale‐up parent partnership in the care of NICU infants.
Real‐time 3D human pose and motion reconstruction from monocular RGB videos
Authors: Yiannakides Anastasios , Aristidou Andreas , Chrysanthou Yiorgos 
Published: May 2019

AbstractReal‐time three‐dimensional (3D) pose estimation is of high interest in interactive applications, virtual reality, activity recognition, and most importantly, in the growing gaming industry. In this work, we present a method that captures and reconstructs the 3D skeletal pose and motion articulation of multiple characters using a monocular RGB camera. Our method deals with this challenging, but useful, task by taking advantage of the recent development in deep learning that allows two‐dimensional (2D) pose estimation of multiple characters and the increasing availability of motion capture data. We fit 2D estimated poses, extracted from a single camera via OpenPose, with a 2D multiview joint projections database that is associated with their 3D motion representations. We then retrieve the 3D body pose of the tracked character, ensuring throughout that the reconstructed movements are natural, satisfy the model constraints, are within a feasible set, and are temporally smooth without jitters. We demonstrate the performance of our method in several examples, including human locomotion, simultaneously capturing of multiple characters, and motion reconstruction from different camera views.
SRNPD: Spatial rendering network for pencil drawing stylization
Authors: Jin Yuxi , Li Ping , Sheng Bin , Nie Yongwei , Kim Jinman , Wu Enhua 
Published: May 2019

AbstractPencil drawing is a simple yet effective way to depict what people see by clearly presenting details of the scene. Existing methods usually extract strokes of the input image and adjust the result image tone to make it look like a pencil drawing. However, they do not consider the quality of the stroke image and the geometry information of lines in the stroke image, which unavoidably results in the violation of original essential structures and in a flatten pencil drawing with unrealistic appearance. We put forward a spatial rendering network for pencil drawing stylization. Spatial stroke images are extracted from the image pyramid by a single‐shot bottom‐up neural network to improve the quality of these stroke images. Unlike the former tone adjustment–based methods, we analyze perceptual cues of strokes at different stroke image levels and use the obtained geometry information to constrain the stroke shading procedure. The final pencil drawing result is achieved by the stroke shading fusion of different levels' shading results. The effectiveness of our spatial rendering network for pencil drawing stylization is demonstrated by an ablation study, comparison to the state of the art, and a user study.
OGR1 mediates the inhibitory effects of acidic environment on proliferation and angiogenesis of endothelial progenitor cells
Authors: Ding Shenglong , Xu Ji , Zhang Qichen , Chen Fangyi , Zhang Jihong , Gui Keke , Xiong Min , Li Bing , Ruan Zhiyong , Zhao Mingdong 
Published: May 2019

AbstractOvarian cancer G‐protein‐coupled receptor 1 (OGR1), an acid‐sensitive receptor, plays a key proton‐sensing role through stimulation of inositol phosphate formation. Avascular necrosis of the femoral head is characterized by apoptosis of bone cells mainly resulting from deficient local blood perfusion, eventually leading to acidification with disruption of endothelial progenitor cells’ (EPCs) function. However, whether EPCs express OGR1 has not been demonstrated. This study attempted to whether OGR1 mediates the effects of acid on proliferation, migration, and angiogenesis in EPCs. FITC‐UEA‐I and Dil‐Ac‐LDL double‐staining methods were used to identify EPCs. Expression of OGR1 was analyzed by RT‐PCR (reverse transcription PCR) and western blot after incubation in media ranging in pH, cell counting kit‐8 and cell cycle analysis were used to analyze proliferation and cell cycle distribution. Scratch test, transwell migration assay, and tube formation experiments were performed to analyze migration and vascularization of EPCs after silencing OGR1 with small interfering RNA (siRNA). The result show EPCs were positive for FITC‐UEA‐I and Dil‐Ac‐LDL double‐staining and expressed OGR1. The expression of OGR1 increased gradually with decreased pH and was highest in pH 6.4 medium. Incubation in pH 6.4 medium inhibited proliferation of EPCs and caused cell cycle arrest. Silencing of OGR1 using siRNA partially reversed the effect of acidic environment on EPCs. Migration and angiogenesis of EPCs were inhibited in pH 6.4 medium, and silencing of OGR1 partially reversed this effect. The results demonstrated expression of OGR1 in EPCs, and the OGR1 mediated the effects of acidic environment on proliferation, migration, and angiogenesis of EPCs.
A risk score to predict postdischarge bleeding among acute coronary syndrome patients undergoing percutaneous coronary intervention: BRIC‐ACS study
Authors: Chen Yundai , Yin Tong , Xi Shaozhi , Zhang Shuyang , Yan Hongbing , Tang Yida , Qian Juying , Chen Jiyan , Su Xi , Du Zhimin , Wang Lefeng , Qin Qin , Gao Chuanyu , Zheng Yang , Zhao Xianxian , Cheng Xiaoshu , Li Zhanquan , Zhang Wenqi , Chen Hui , Wang Jingping , Yang Zhiming , Li Hui , Liu Heping , Zhou Xuchen , Qu Baiming , Xiang Dingcheng , Guo Ying , Wang Lin , Nie Shaoping , Fu Guosheng , Yang Ming , Cai Shanglang 
Published: May 2019

AbstractBackgroundDual antiplatelet therapy (DAPT) after percutaneous coronary intervention (PCI) prevents ischemic events while increasing bleeding risk. Real‐world‐based metrics to accurately predict postdischarge bleeding (PDB) occurrence and its potential impact on postdischarge major cardiovascular event (MACE) remain undefined. This study sought to evaluate the impact of PDB on MACE occurrence, and to develop a score to predict PDB risk among Chinese acute coronary syndrome (ACS) patients after PCI.Methods and ResultsFrom May 2014 to January 2016, 2496 ACS patients who underwent PCI were recruited consecutively from 29 nationally representative Chinese tertiary hospitals. Among 2,381 patients (95.4%, 2,381/2,496) who completed 1‐year follow‐up, the cumulative incidence of PDB (bleeding academic research consortium type [BARC] ≥2) and postdischarge MACE (a composite of all‐cause death, nonfatal myocardial infarction, ischemic stroke, or urgent revascularization) was 4.9% (n = 117) and 3.3% (n = 79), respectively. The association between PDB and MACE during 1‐year follow‐up, as well as the impact of DAPT with ticagrelor or clopidogrel on PDB were evaluated. PDB was associated with higher risk of postdischarge MACE (7.7 vs. 3.1%; adjusted hazard ratio: 2.59 [95% confidence interval: 1.17–5.74]; p = .02). For ticagrelor versus clopidogrel, PDB risk was higher (8.0 vs. 4.4%; 2.05 [1.17–3.60]; p = .01), while MACE risk was similar (2.0 vs. 3.4%; 0.70 [0.25–1.93]; p = .49). Based on identified PDB predictors, the constructed bleeding risk in real world Chinese acute coronary syndrome patients (BRIC‐ACS) score for PDB was established. C‐statistic for the score for PDB was 0.67 (95% CI: 0.62–0.73) in the overall cohort, and >0.70 in subgroups with non‐ST‐ and ST‐segment elevation myocardial infarction, diabetes and receiving more than two drug eluting stents.ConclusionsIn Chinese ACS patients, PDB with BARC ≥2 was associated with higher risk for MACE after PCI. The constructed BRIC‐ACS risk score provides a useful tool for PDB discrimination, particularly among high ischemic and bleeding risk patients.
Zinc Tetracyanoplatinate: A Reversible Luminescence‐Based Ammonia Sensor
Authors: Varju Bryton R. , Wollschlaeger Sara A. , Leznoff Daniel B. 
Published: May 2019

AbstractZnPt(CN)4 was shown to be an effective material for ammonia sensing, and can be synthesized using either solution or mechanochemical methods. A combination of luminescence and Raman spectroscopy revealed that multiple species are involved in the reaction between ammonia and ZnPt(CN)4. The crystal structure of one of these species, Zn(NH3)2Zn(NH3)3(Pt(CN)4)2, was elucidated. Detection of ammonia vapor down to 50 ppm in air was accomplished by monitoring the luminescence spectrum. The reaction between ZnPt(CN)4 and ammonia vapor is reversible, and can be cycled multiple times by either flowing air over the material or heating. ZnPt(CN)4 also has a relatively high thermal stability, decomposing only when heated above 420 °C.
Reaching Green: Heterocycle Synthesis by Transition Metal‐Catalyzed C−H Functionalization in Sustainable Medium
Authors: Santhoshkumar Rajagopal , Cheng Chien‐Hong 
Published: May 2019

AbstractCatalytic C−H functionalization has emerged as an efficient alternative to traditional coupling reactions. However, some of these reactions depend on environmentally harmful solvents, weakening the overall green nature of these methods. As organic processes consume large amount of solvents, the use of less harmful solvents enhance the sustainability of these reactions. Herein, we present an overview of transition metal‐catalyzed C−H functionalization reactions for the synthesis of heterocycles in sustainable solvents based on CHEM21 solvent selection guide.
Dual Dopamine Derived Polydopamine Coated N‐Doped Porous Carbon Spheres as a Sulfur Host for High‐Performance Lithium–Sulfur Batteries
Authors: Fan Zengjie , Ding Bing , Guo Hongshuai , Shi Minyuan , Zhang Yadi , Dong Shengyang , Zhang Tengfei , Dou Hui , Zhang Xiaogang 
Published: May 2019

AbstractLithium–sulfur (Li–S) batteries are considered to be one of the most promising energy storage systems owing to their high energy density and low cost. However, their wide application is still limited by the rapid capacity fading. Herein, polydopamine (PDA)‐coated N‐doped hierarchical porous carbon spheres (NPC@PDA) are reported as sulfur hosts for high‐performance Li‐S batteries. The NPC core with abundant and interconnected pores provides fast electron/ion transport pathways and strong trapping ability towards lithium polysulfide intermediates. The PDA shell could further suppress the loss of lithium polysulfide intermediates through polar–polar interactions. Benefiting from the dual function design, the NPC/S@PDA composite cathode exhibits an initial capacity of 1331 mAh g−1 and remains at 720 mAh g−1 after 200 cycles at 0.5 C. At the pouch cell level with a high sulfur mass loading, the NPC/S@PDA composite cathode still exhibits a high capacity of 1062 mAh g−1 at a current density of 0.4 mA cm−2.
Synthesis and Evaluation of Azolium‐Based Halogen‐Bond Donors
Authors: Squitieri Richard A. , Fitzpatrick Keegan P. , Jaworski Ashley A. , Scheidt Karl A. 
Published: May 2019

AbstractA method for the synthesis of iodinated imidazolium and triazolium N‐heterocyclic halogen‐bond‐donor catalysts has been developed. This approach was applied to the synthesis of a variety of 1,2,4‐triazolium salts to prepare a series of novel chiral halogen‐bond‐donor catalysts. The counterions of the iodinated triazoliums can be readily exchanged with chiral and achiral non‐coordinating counterions to produce unique scaffolds. Their ability to promote/catalyse a conjugate addition reaction with indole was investigated. Through these initial studies, a set of general guidelines and considerations for the application of these halogen‐bond donors in organocatalysis have been established.
Modeling and verifying SDN under Multi‐controller architectures using CSP
Authors: Xiao Lili , Zhu Huibiao , Xiang Shuangqing , Cong Vinh Phan 
Published: May 2019

SummarySoftware Defined Networking (SDN) with multiple controllers draws more attention for the increasing scale of the network. Multi‐controller architectures can handle what SDN with single controller is not able to address. In order to understand what these architectures can accomplish and face precisely, we analyze them with formal methods. In this paper, we apply Communicating Sequential Processes (CSP) to model the routing service of SDN under multi‐controller architectures, in particular the HyperFlow architecture and the Kandoo architecture based on OpenFlow protocol. By using model checker Process Analysis Toolkit (PAT), we verify that the models satisfy three properties, namely deadlock freeness, consistency, and fault tolerance. In addition, for studying the security of those models, some extension is added. We find that the extended models are capable of coping with Denial of Service and may suffer from Information Disclosure. Moreover, a fake path and a tampered message could be present in SDN.