bluuebunny/crossref_metadata_2025_split huggingface dataset:
Unraveling the Light‐Induced Degradation Mechanisms of CH3NH3PbI3 Perovskite Films
Authors: Nickel Norbert H. , Lang Felix , Brus Victor V. , Shargaieva Oleksandra , Rappich Jörg 
Published: November 2017

AbstractOrganic–inorganic perovskite solar cells have experienced a remarkable development. In a short period of time power conversion efficiencies have jumped to values of more than 22%. However, the stability of these devices is an important subject. The stability of CH3NH3PbI3 perovskite films is investigated using visible and ultraviolet light in oxygen atmosphere and in vacuum. Illumination in O2 atmosphere results in a swift degradation. Oxygen acts as a catalyst decomposing methylammonium ions (CH3NH3+) into CH3NH2 and hydrogen. In vacuum, another degradation mechanism is observed. Prolonged illumination of the samples with photons from blue and UV light‐emitting diodes also results in dissociation of the methylammonium ion into CH3NH2 and hydrogen. In both cases the resulting molecules are highly mobile at room temperature and diffuse out of the samples. The light‐induced dissociation of CH3NH3+ is accompanied by the generation of localized defects in the band gap of the perovskite. Furthermore, the experimental data clearly show that the molecular orbitals of CH3NH3+ are not in resonance with the energy bands of the perovskite lattice.
Palladium‐Catalyzed ortho‐Alkoxylation of Tertiary Benzamides: H2SO4 as an Effective Additive
Authors: Qiu Fang‐Cheng , Xie Qi , Guan Bing‐Tao 
Published: November 2017

AbstractTransition metal‐catalyzed C−H bond alkoxylation reactions represent a direct and efficient strategy for the synthesis of aryl ethers. However, the substrate scope of these methods has been greatly limited so far. Herein, we report a palladium‐catalyzed ortho‐alkoxylation of tertiary benzamides. Using Pd(OAc)2 as a catalyst and H2SO4 as an additive, benzamides with various functional groups underwent the alkoxylation reaction with alcohols efficiently.
Identifying Particle Correlations in Quantum Hall Regime
Authors: Łydżba Patrycja , Jacak Janusz 
Published: November 2017

AbstractWe introduce a method that allows the disclosure of correlations between particle positions in an arbitrary many‐body system. The method is based on a well‐known simulated annealing algorithm and the proposed artificial distribution technique. Additionally, we investigate correlations in quantum Hall liquids (we consider many‐body wave functions that have been recently determined via the cyclotron subgroup model) and present three‐dimensional plots of configuration probability distributions that have been established from numerical simulations. We demonstrate that the preferred simultaneous positions of particles (configurations of positions, which correspond to large values of a system's probability distribution, ) tend to form complicated geometric structures, which are equivalent to classical Wigner crystals only for Laughlin states. Furthermore, we claim that quantum Hall liquids attributed to non‐Laughlin fillings are correlated on subdomains rather than on a whole particle domain (due to a quantizing magnetic field, which modifies the topology of a system's dynamics). Finally, we characterize Hall‐like internal orders in terms of statistical correlations (one‐dimensional unitary representations of cyclotron subgroups). Our conclusions concerning the stability of many‐body states agree with transport measurements and various numerical studies.
Oxidative Dissolution of Resoles: A Versatile Approach to Intricate Nanostructures
Authors: Zhang Min , Song Hao , Yang Yannan , Huang Xiaodan , Liu Yang , Liu Chao , Yu Chengzhong 
Published: November 2017

AbstractResoles are resins obtained by base‐catalyzed phenol–formaldehyde condensation with a three‐dimensional cross‐linked framework. They are considered as highly chemical‐resistant, and calcination is thus generally used in the treatment of resole‐type resins, which significantly limits the diversity of nanostructured materials that can be derived from resole‐type resins. Herein, we report that selected metal nitrate solutions can be used to dissolve various types of nanostructured resoles through an oxidative dissolution process. This strategy not only enables the controlled dissolution of resoles, but more importantly provides a new approach to selectively etch resole‐based nanocomposites to give rise to a variety of nanostructured materials with unprecedented architectures and great potential in bioapplications.
An interactive computer lab of the galvanic cell for students in biochemistry
Authors: Ahlstrand Emma , Buetti‐Dinh Antoine , Friedman Ran 
Published: November 2017

AbstractWe describe an interactive module that can be used to teach basic concepts in electrochemistry and thermodynamics to first year natural science students. The module is used together with an experimental laboratory and improves the students’ understanding of thermodynamic quantities such as ΔrG, ΔrH, and ΔrS that are calculated but not directly measured in the lab. We also discuss how new technologies can substitute some parts of experimental chemistry courses, and improve accessibility to course material. Cloud computing platforms such as CoCalc facilitate the distribution of computer codes and allow students to access and apply interactive course tools beyond the course's scope. Despite some limitations imposed by cloud computing, the students appreciated the approach and the enhanced opportunities to discuss study questions with their classmates and instructor as facilitated by the interactive tools. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(1):58–65, 2018.
The disruptive effect of lysozyme on the bacterial cell wall explored by an in‐silico structural outlook
Authors: Primo Emiliano D. , Otero Lisandro H. , Ruiz Francisco , Klinke Sebastián , Giordano Walter 
Published: November 2017

AbstractThe bacterial cell wall, a structural unit of peptidoglycan polymer comprised of glycan strands consisting of a repeating disaccharide motif [N‐acetylglucosamine (NAG) and N‐acetylmuramylpentapeptide (NAM pentapeptide)], encases bacteria and provides structural integrity and protection. Lysozymes are enzymes that break down the bacterial cell wall and disrupt the bacterial life cycle by cleaving the linkage between the NAG and NAM carbohydrates. Lab exercises focused on the effects of lysozyme on the bacterial cell wall are frequently incorporated in biochemistry classes designed for undergraduate students in diverse fields as biology, microbiology, chemistry, agronomy, medicine, and veterinary medicine. Such exercises typically do not include structural data. We describe here a sequence of computer tasks designed to illustrate and reinforce both physiological and structural concepts involved in lysozyme effects on the bacterial cell‐wall structure. This lab class usually lasts 3.5 hours. First, the instructor presents introductory concepts of the bacterial cell wall and the effect of lysozyme on its structure. Then, students are taught to use computer modeling to visualize the three‐dimensional structure of a lysozyme in complex with bacterial cell‐wall fragments. Finally, the lysozyme inhibitory effect on a bacterial culture is optionally proposed as a simple microbiological assay. The computer lab exercises described here give students a realistic understanding of the disruptive effect of lysozymes on the bacterial cell wall, a crucial component in bacterial survival. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(1):83–90, 2018.
Role of vascular ultrasound scanning in repeated trans‐radial coronary artery intervention (prospective randomized study)
Authors: Elmahdy Mahmoud Farouk , Hassan Mohamed , Elguindy Ahmed 
Published: November 2017

AbstractObjectivesWe aimed to detect if pre‐procedure vascular ultrasound scanning (VUS) of radial arteries (RAs) can increase the radial access success (RAS) rate and/or reduce the vascular access time (VAT), by guiding the choice of the proper access site for repeated trans‐radial interventions (TRIs).BackgroundCurrently, repeated‐TRIs are encountered more frequently in most of the cath. labs. However, structural changes of the RAs after TRA may hinder it is usage for repeated‐TRI. VUS is the most accurate noninvasive test for assessing RAs, nonetheless, its role in the setting of repeated‐TRIs has not been studied before.Material and methodsWe randomly assigned 300 patients undergoing repeated‐TRI, to either planning the vascular access site based upon the result of VUS that was performed pre‐procedural (group A, 150 patients) or to be left to the operator's discretion (group B, 150 patients).ResultsIn group A (143/145 [98.6%]), RAS rate was only numerically higher than group B (143/150 [95.3%]), P = 0.08. There was a statistically significant differences between both groups in VAT [(1.25 ± 0.17 min), vs. (4.95 ± 0.87 min) for group A and B, respectively, P = 0.02] and in procedure duration [(37.2 ± 19.8 min) vs. (51.8 ± 18.6 min) for group A and B, respectively, P = 0.04]. RA spasm was more common in group B [18% (27/150)] than group A [2% (3/145)], P = 0.001.ConclusionVUS of RAs prior to repeated‐TRI is associated with significant reduction in VAT, procedure duration, RA spasm and a mild increase in the RAS rate.
Extra‐pulmonary primary small‐cell neuroendocrine carcinoma arising from the duodenum: rare tumor, unusual location
Authors: Aamir Muhammad Awais , Sahebally Shaheel Mohammad , Gyorffy Hajnalka , Aremu Muyiwa 
Published: November 2017

Key Clinical MessageSmall‐cell neuroendocrine carcinoma is a high‐grade carcinoma rarely encountered in extra‐pulmonary sites. A 40‐year‐old lady presented with epigastric pain and was noted to have an ulcerated small‐cell neuroendocrine carcinoma in her duodenum with liver metastases. She underwent palliative chemotherapy but unfortunately passed away. Duodenal SCNC is an unusual malignancy with an aggressive phenotype.
Ultrasensitive, Sustainable, and Selective Electrochemical Hydrazine Detection by ALD‐Developed Two‐Dimensional WO3
Authors: Wei Zihan , Hai Zhenyin , Akbari Mohammad Karbalaei , Hu Jie , Hyde Lachlan , Depuydt Stephen , Verpoort Francis , Zhuiykov Serge 
Published: November 2017

AbstractWafer‐scale two‐dimensional (2D) WO3 films with different thicknesses of 0.78, 1.4, 3.6, and 6.5 nm were fabricated on Au‐SiO2/Si substrates using an atomic layer deposition technique. Their surface morphologies and chemical components were examined by field‐emission scanning electron microscopy, atomic force microscopy and X‐ray photoelectron spectroscopy. Cyclic voltammetry, chronoamperometry and electrochemical impedance spectroscopy were utilized for the analysis of the electrochemical behavior of 2D WO3 films towards hydrazine detection under various conditions. The effect of the thickness of 2D WO3 on the electrochemical performance was also analyzed. Significant improvement in hydrazine sensing capabilities was obtained for monolayer 2D WO3 (0.78 nm), demonstrating a high sensitivity of 1.24 μA μM−1 cm−2, a linear hydrazine concentration detection ranging from 0.2 to 2100 μM, great long‐term stability, excellent selectivity and the lowest limit of detection of 0.015 μM reported to date, which provide a great potential method for materials fabrication in the development of high‐performance hydrazine detection.
Direct Evidence for the Origin of Bis‐Gold Intermediates: Probing Gold Catalysis with Mass Spectrometry
Authors: Lu Mei , Su Yijin , Zhao Pengyi , Ye Xiaohan , Cai Yi , Shi Xiaodong , Masson Eric , Li Fengyao , Campbell J. Larry , Chen Hao 
Published: November 2017

AbstractGold‐catalyzed alkyne hydration was studied by using in situ reacting mass spectrometry (MS) technology. By monitoring the reaction process in solution under different conditions (regular and very diluted catalyst concentrations, different pH values) and examining the reaction occurrence in the early reaction stage (1–2 ms after mixing) with MS, we collected a series of experimental evidence to support that the bis‐gold complex is a potential key reaction intermediate. Furthermore, both experimental and computational studies confirmed that the σ,π‐bis‐gold complexes are not active intermediates toward nucleophilic addition. Instead, formation of geminally diaurated complex C is crucial for this catalytic process.
Readily Exfoliated TiSe2 Nanosheets for High‐Performance Sodium Storage
Authors: Zhang Dan , Zhao Guoqiang , Li Peng , Zhang Yu , Qiu Wenbin , Shu Jie , Jiang Yinzhu , Dou Shi Xue , Sun Wenping 
Published: November 2017

AbstractMaterials with sheet‐like morphologies are highly desirable candidates for energy storage and conversion applications, due to the confined atomic thickness and high surface area, which would largely improve the electrochemical reaction kinetics. In this work, the sodium storage performance of TiSe2 nanosheets and corresponding sodiation/desodiation reaction mechanism are studied for the first time. TiSe2 nanosheets are readily exfoliated from bulk TiSe2 after quick ultrasonication or grinding. The TiSe2 nanosheets exhibit a reversible capacity of 147 mAh g−1 at 0.1 A g−1, and show excellent rate capability with a capacity of 103 mAh g−1 at an ultra‐high current density of 10.0 A g−1. The combined in situ XRD and ex‐situ HRTEM results suggest that sodium storage in TiSe2 is achieved through a multi‐step intercalation/deintercalation mechanism. Besides, TiSe2 might be a promising 2D nanomaterial platform for other energy and electronic applications due to its easy exfoliation and unique physicochemical properties.
Quantitative Analysis of the Self‐Assembly Process of Hexagonal PtII Macrocyclic Complexes: Effect of the Solvent and the Components
Authors: Baba Ayako , Kojima Tatsuo , Hiraoka Shuichi 
Published: November 2017

AbstractInvited for the cover of this issue is the group of Shuichi Hiraoka at the University of Tokyo. The image depicts a stylized view of a hexagonal platinum macrocyclic complex. Read the full text of the article at 10.1002/chem.201702955.
Spatial autoregressive models for statistical inference from ecological data
Authors: Ver Hoef Jay M. , Peterson Erin E. , Hooten Mevin B. , Hanks Ephraim M. , Fortin Marie‐Josèe 
Published: November 2017

AbstractEcological data often exhibit spatial pattern, which can be modeled as autocorrelation. Conditional autoregressive (CAR) and simultaneous autoregressive (SAR) models are network‐based models (also known as graphical models) specifically designed to model spatially autocorrelated data based on neighborhood relationships. We identify and discuss six different types of practical ecological inference using CAR and SAR models, including: (1) model selection, (2) spatial regression, (3) estimation of autocorrelation, (4) estimation of other connectivity parameters, (5) spatial prediction, and (6) spatial smoothing. We compare CAR and SAR models, showing their development and connection to partial correlations. Special cases, such as the intrinsic autoregressive model (IAR), are described. Conditional autoregressive and SAR models depend on weight matrices, whose practical development uses neighborhood definition and row‐standardization. Weight matrices can also include ecological covariates and connectivity structures, which we emphasize, but have been rarely used. Trends in harbor seals (Phoca vitulina) in southeastern Alaska from 463 polygons, some with missing data, are used to illustrate the six inference types. We develop a variety of weight matrices and CAR and SAR spatial regression models are fit using maximum likelihood and Bayesian methods. Profile likelihood graphs illustrate inference for covariance parameters. The same data set is used for both prediction and smoothing, and the relative merits of each are discussed. We show the nonstationary variances and correlations of a CAR model and demonstrate the effect of row‐standardization. We include several take‐home messages for CAR and SAR models, including (1) choosing between CAR and IAR models, (2) modeling ecological effects in the covariance matrix, (3) the appeal of spatial smoothing, and (4) how to handle isolated neighbors. We highlight several reasons why ecologists will want to make use of autoregressive models, both directly and in hierarchical models, and not only in explicit spatial settings, but also for more general connectivity models.
Lanthanide DO3A‐Tropone Complexes: Efficient Dual MR/NIR Imaging Probes in Aqueous Medium
Authors: Hashami Zohreh , Martins Andre F. , Funk Alexander M. , Jordan Veronica Clavijo , Petoud Stéphane , Eliseeva Svetlana V. , Kovacs Zoltan 
Published: November 2017

AbstractInvited for the cover of this issue are the groups of Zoltan Kovacs from the University of Texas Southwestern Medical Center, USA, and Svetlana Eliseeva from Centre de Biophysique Moléculaire, Orléans, France. The cover image shows the structure of a DOTA‐based ligand, whose lanthanide complexes are useful imaging probes.
Malting and fermentation effects on antinutritional components and functional characteristics of sorghum flour
Authors: Ojha Pravin , Adhikari Roshan , Karki Roman , Mishra Achyut , Subedi Ujjwol , Karki Tika Bahadur 
Published: November 2017

AbstractThe research was aimed to observe the effect of malting and fermentation on antinutritional component and functional characteristics of sorghum flour. For whole sorghum flour, cleaned sorghum grain was milled to pass through 40 mesh sieve. For malting, cleaned sorghum grain was steeped in 0.2% calcium hydroxide solution for 24 hr and then germinated for 48 hr at 90% RH and 27 ± 2°C. Sprout was removed, dried in hot air oven at 50 ± 2°C for 24 hr and milled to pass through 40 mesh sieve. For fermented sorghum flour, 13.3 mg% diastase and 2 mg % pepsin (on the basis of whole sorghum flour weight) was added to cooked (88 ± 2°C) sorghum flour and left for 1 hr. Lactobacillus plantarum (107 cfu/g) was inoculated and incubated at temperature 30 ± 2°C for 48 hr. The fermented slurry was dried at 50 ± 2°C in hot air oven for 24 hr and milled to pass through 40 mesh sieve. The lower yield of sorghum flour was obtained compared to whole and malted sorghum flour. Germination of sorghum reduced phytate, tannin, and oxalate by 40%, 16.12% and 49.1%, respectively, whereas fermentation of sorghum flour reduced above by 77%, 96.7% and 67.85%, respectively. There was no significant change in hydrogen cyanide in malted sorghum flour compared to whole sorghum flour, but fermentation of sorghum flour reduced hydrogen cyanide by 52.3%. Bulk density and viscosity was significantly reduced by the malting and fermentation, whereas water absorption capacity and oil absorption capacity was markedly increased by the malting and fermentation. Fermented flour was good due to reduced ANF and improved functional property despite of lower yield.
Binding of volatile aroma compounds to can linings with different polymeric characteristics
Authors: You Xiaorong , O'Keefe Sean F. 
Published: November 2017

AbstractFlavor compounds have been shown to interact with packaging materials either by scalping, the movement of flavorings from the food product to the package, or by flavor release, movement of flavorings from the package to the food. Work has elucidated the parameters important for the scalping of flavor compounds to polyolefin packaging materials, but very little work has been conducted examining the scalping of flavor compounds by can lining materials. Can linings composed of three different polymers, polyolefin, acrylic, epoxy, were studied for binding of volatile flavor compounds (octanal, nonanal, decanal, eugenol, d‐limonene) at room temperature over a 2‐week period. Solid phase microextraction (SPME) was used with gas chromatography mass spectrometry to identify and quantify volatile compounds. Flavor compounds were studied at concentrations around 4–1,000 ppb. Fourier transform infrared spectroscopy was used to verify can lining polymer chemistry. Almost complete binding of all five of the volatile compounds studied was observed over 9–14 days at room temperature for each of the can lining chemistries. The number of time data points limited our ability to determine the order and rate constants of binding. This model system appears to be a valuable for investigating flavor binding of polymeric can lining materials.
Usability of advanced pneumatic compression to treat cancer‐related head and neck lymphedema: A feasibility study
Authors: Mayrovitz Harvey N. , Ryan Shelly , Hartman James M. 
Published: November 2017

AbstractBackgroundThis functional usability study assessed ease of use, fit, comfort, and potential clinical benefits of advanced pneumatic compression treatment of cancer‐related head and neck lymphedema.MethodsPatient‐reported comfort and other treatment aspects were evaluated and multiple face and neck measurements were obtained on 44 patients with head and neck lymphedema before and after 1 treatment session to assess usability and treatment‐related lymphedema changes.ResultsA majority of the patients (82%) reported the treatment was comfortable; most patients (61%) reported feeling better after treatment, and 93% reported that they would be likely to use this therapy at home. One treatment produced overall small but highly statistically significant reductions in composite metrics (mean ± SD) of the face (82.5 ± 4.3 cm vs 80.9 ± 4.1 cm; P < .001) and neck (120.4 ± 12.2 cm vs 119.2 ± 12.1 cm; P < .001) with no adverse events.ConclusionResults found the treatment to be safe, easy to use, and well tolerated while demonstrating edema reduction after a single initial treatment.
iPad Animations: Powerful Multimodal Practices for Adolescent Literacy and Emotional Language
Authors: Mills Kathy A. , Unsworth Len 
Published: November 2017

AbstractIn an age of mobile technologies, digital animation creation can be an important tool for teaching adolescents how to communicate emotions multimodally. This article draws on appraisal theory and original research to illustrate the power of digital animation for multimodal literacy learning. Students from a culturally diverse cohort were taught how to interpret emotions in animated films and produced 2‐D cartoon animations using drawings with an iPad application and stylus. The findings show that impassioned multimodal communication is enhanced by knowledge of how feelings produce different facial expressions, gestures, body movements, and physiological changes in characters that are often exaggerated to powerful effect in animations. This includes an ability to invoke different intensities of emotions. The research has significant implications for engaging adolescents in the multimodal communication of emotions and feelings through vocabulary, images, and body language.
Design, Synthesis, and in vitro Antimycobacterial Activity of Propylene‐tethered Isatin Dimmers
Authors: Hu Yuan‐Qiang , Song Xu‐Feng , Fan Jing 
Published: November 2017

A set of propylene‐tethered isatin dimmers 2a–i was synthesized via click chemistry and screened for their in vitro antimycobacterial activities against Mycobacterium tuberculosis (MTB) H37Rv and multidrug‐resistant TB. In spite of all dimmers (minimum inhibitory concentration: 25– > 128 μg/mL) only exhibited weak to moderate activities against the tested MTB H37Rv and multidrug‐resistant TB, the structure–activity relationship was enriched and the results warrant further development of the anti‐TB properties of this kind of dimmers.