bluuebunny/crossref_metadata_2025 huggingface dataset:
Role of Ultrathin Carbon Shell in Enhancing the Performance of PtZn Intermetallic Nanoparticles as an Anode Electrocatalyst for Direct Formic Acid Fuel Cells
Authors: Xu Min , Zhao Yufei , Chen Hong , Ni Wei , Liu Mingquan , Huo Silu , Wu Linlin , Zang Xiaogang , Yang Zhiyu , Yan Yi‐Ming
Published: May 2019

Introducing a carbon shell to Pt‐based intermetallic nanoparticles (iNPs) is an effective approach to prepare structurally ordered electrocatalysts for fuel cell applications. However, it remains a huge challenge to synthesize small‐sized Pt‐based iNPs with a concisely controlled carbon shell based on fully understanding the role of the carbon shell in the electrocatalytic performance. Herein, we report the preparation of ultrathin carbon shell (UCS)‐coated, small‐sized PtZn iNPs, which are obtained by using the simple heat treatment of polypyrrole‐coated PtZn/C (PPy−PtZn/C), which can produce a carbon shell in situ and simultaneously transfer a disordered PtZn alloy into ordered intermetallic PtZn. Interestingly, the thickness of the carbon shell can be well‐controlled by tuning the polymerization time of pyrrole (Py). The obtained PtZn iNPs (an average diameter of ca. 4 nm) coated with UCS (ca. 0.5 nm thickness) shows the best electrocatalytic performance toward the formic acid oxidation reaction. Moreover, the UCS−PtZn iNPs offers remarkable long‐term stability as an anode electrocatalyst in a constructed direct formic acid fuel cell. The results demonstrate that the UCS formed in situ only acts as a physicochemical protecting shell with high permeability for the reactants, but it does not block the catalytic reaction sites of iNPs.
Stepping towards Solar Water Splitting: Recent Progress in Bismuth Vanadate Photoanodes
Authors: Luan Peng , Zhang Jie
Published: May 2019

Photoelectrochemical (PEC) water splitting is a rational and effective way that imitates natural photosynthesis for direct conversion of solar energy into clean hydrogen fuels. Developing highly efficient photoanodes to enhance the kinetics of the rate‐determining oxygen evolution reaction is generally regarded as the key to achieve artificial photosynthesis. Recently, bismuth vanadate (BiVO4) has emerged as a promising photoanode material for PEC applications. In this Review, recent progress in designing BiVO4‐based photoanodes is presented and summarized, including morphological control, heteroatom/defect doping, hetero‐/homo‐junction fabrication and co‐catalyst deposition. In addition, typical unbiased tandem devices of photoanode/photocathode and photovoltaic/photoanode systems using BiVO4 as the front‐absorber photoanodes are reviewed. Finally, a future outlook is provided to highlight the issues to be addressed for commercial applications of PEC devices for solar water splitting.
The Mechanism of Copper‐Catalyzed Trifunctionalization of Terminal Allenes
Authors: Kim Hong Ki , Mane Manoj V. , Montgomery John , Baik Mu‐Hyun
Published: May 2019

A highly selective copper‐catalyzed trifunctionalization of allenes has been established based on diborylation/cyanation with bis(pinacolato)diboron (B2pin2) and N‐cyano‐N‐phenyl‐p‐toluenesulfonamide (NCTS). The Cu‐catalyzed trifunctionalization of terminal allenes is composed of three catalytic reactions (first borocupration, electrophilic cyanation, and second borocupration) that provide a densely functionalized product with regio‐, chemo‐ and diastereoselectivity. Allene substrates have multiple reaction‐sites, and the selectivities are determined by the suitable interactions (e.g., electronic and steric demands) between the catalyst and substrates. We employed DFT calculations to understand the cascade copper‐catalyzed trifunctionalization of terminal allenes, providing densely‐functionalized organic molecules with outstanding regio‐, chemo‐ and diastereoselectivity in high yields. The selectivity challenges presented by cumulated π‐systems are addressed by systematic computational studies; these give insight to the catalytic multiple‐functionalization strategies and explain the high selectivities that we see for these reactions.
Polymer Binders Constructed through Dynamic Noncovalent Bonds for High‐Capacity Silicon‐Based Anodes
Authors: Pan Yiyang , Gao Shilun , Sun Feiyuan , Yang Huabin , Cao Peng‐Fei
Published: May 2019

Silicon (Si) is a promising candidate for high‐capacity anode materials owing to its high theoretical capacity (3579 mAh g−1), low working voltage, and wide natural abundance, although its huge volume variation during charge/discharge processes always results in a short cycling life. Polymer binders play a vital role in improving the cycling performance of Si‐based anodes, although traditional polyvinylidene difluoride cannot fulfil the requirements owing to its weak van der Waals forces with the Si surface. Recently, polymer binders constructed by dynamic bonds have been developed, which are reported to allow high‐energy‐density electrodes with improved electrochemical performance. With dynamic bonds including hydrogen bonding, ionic bonding, and host–guest interactions, these polymer binders possess self‐healing capabilities and enhanced mechanical performance, achieving a tremendous advance in addressing the capacity fading of Si‐based anodes. In this review, we will summarize the research progress of polymer binders constructed with dynamic bonds, and the challenges for their real applications in advanced Li‐ion batteries will also be discussed.
Hydrodynamik in Blasensäulen – Messung von relativem Gasgehalt und Blasengröße
Authors: Mörs Friedemann , Ortloff Felix , Graf Frank , Kolb Thomas
Published: May 2019

Die Kinetik des Stoffübergangs in Blasensäulenreaktoren ist von lokalen, hydrodynamischen Vorgängen (Blasenbildung, ‐aufstieg, ‐koaleszenz, ‐zerfall etc.) geprägt. Um die Einflüsse der Systemgrößen Druck und Feststoffbeladung auf diese Vorgänge besser zu verstehen, ist die Messung der lokalen Blasengröße in opaken Blasenströmungen notwendig. In dieser Arbeit wurde hierzu eine optische Nadelsonde in einer Blasenströmung angewendet. Die Nadelsonde wurde zunächst an Einzelblasen validiert und zeigt vielversprechendes Potenzial, um in Zukunft auf komplexere, opake Stoffsysteme übertragen werden zu können.
Sequential Template Decomposition to Adjust the Performance of Imperfect Zeolite BEA Membranes
Authors: Reuß Stephanie , Reif Benjamin , Sanwald Dirk , Schwieger Wilhelm , Kaspereit Malte , Singh Puyam S. , Al‐Thabaiti Shaeel A. , Basahel Sulaiman N. , Mokhtar Mohamed , Obaid Abdullah Y. , Alyoubi Abdulrahman O.
Published: May 2019

Zeolite membranes offer superior thermal, chemical, and mechanical stability compared to polymeric membranes. However, it is still a challenge to prepare completely defect‐free membranes without any intercrystalline voids, which is necessary for gas separation processes. In this study zeolite beta (*BEA) membranes on stainless‐steel supports were prepared by applying the multiple in situ crystallization technique. The membranes were used as a model system to systematically study the decomposition of the organic structure directing agent tetraethylammoniumhydroxide (TEA‐OH). It was evaluated if the organic decomposition products of TEA‐OH can be used for enhancing the membranes selectivity. Post‐treatment experiments have been carried out to adjust surface properties and pore size dimensions in the zeolitic membrane layer. The results show that membranes calcined at lower temperatures exhibit a higher gas selectivity.
Breast cancer in patients with germline TP53 pathogenic variants have typical tumour characteristics: the Cohort study of TP53 carrier early onset breast cancer (COPE study)
Authors: Packwood Kate , Martland Guy , Sommerlad Matthew , Shaw Emily , Moutasim Karwan , Thomas Gareth , Bateman Adrian C , Jones Louise , Haywood Linda , Evans D Gareth , Birch Jillian M , Alsalmi Ohud A , Henderson Alex , Poplawski Nicola , Eccles Diana M
Published: May 2019

Germline TP53 pathogenic variants are rare but associated with a high risk of cancer; they are often identified in the context of clinically diagnosed Li–Fraumeni syndrome predisposing to a range of young onset cancers including sarcomas and breast cancer. The study aim was to conduct a detailed morphological review and immuno‐phenotyping of breast cancer arising in carriers of a germline TP53 pathogenic variant. We compared breast cancers from five defined groups: (1) TP53 carriers with breast cancer (n = 59), (2) early onset HER2‐amplified breast cancer, no germline pathogenic variant in BRCA1/2 or TP53 (n = 55), (3) BRCA1 pathogenic variant carriers (n = 60); (4) BRCA2 pathogenic variant carriers (n = 61) and (5) young onset breast cancer with no known germline pathogenic variant (n = 98). Pathologists assessed a pre‐agreed set of morphological characteristics using light microscopy. Immunohistochemistry (IHC) for HER2, ER, PR, p53, integrin alpha v beta 6 (αvβ6) integrin, α‐smooth muscle actin (α‐SMA) and pSMAD2/3 was performed on tissue microarrays of invasive carcinoma. We confirmed a previously reported high prevalence of HER2‐amplified, ductal no special type invasive breast carcinoma amongst known TP53 germline pathogenic variant carriers 20 of 36 (56%). Furthermore we observed a high frequency of densely sclerotic tumour stroma in cancers from TP53 carriers (29/36, 80.6%) when compared with non‐carriers, 50.9% (28/55), 34.7% (50/144), 41.4% (65/157), 43.8% (95/217) in groups 2–5 respectively. The majority of germline TP53 gene carrier breast tumours had a high intensity of integrin αvβ6, α‐SMA and pSMAD2/3 expression in the majority of cancer cells. In conclusion, aggressive HER2 positive breast cancers with densely sclerotic stroma are common in germline TP53 carriers. High levels of αvβ6 integrin, α‐SMA and pSMAD2/3 expression suggest that the dense stromal phenotype may be driven by upregulated transforming growth factor beta signalling.
Analysis of generalized semiparametric mixed varying‐coefficients models for longitudinal data
Authors: Sun Yanqing , Qi Li , Heng Fei , Gilbert Peter B.
Published: May 2019

The generalized semiparametric mixed varying‐coefficient effects model for longitudinal data can accommodate a variety of link functions and flexibly model different types of covariate effects, including time‐constant, time‐varying and covariate‐varying effects. The time‐varying effects are unspecified functions of time and the covariate‐varying effects are nonparametric functions of a possibly time‐dependent exposure variable. A semiparametric estimation procedure is developed that uses local linear smoothing and profile weighted least squares, which requires smoothing in the two different and yet connected domains of time and the time‐dependent exposure variable. The asymptotic properties of the estimators of both nonparametric and parametric effects are investigated. In addition, hypothesis testing procedures are developed to examine the covariate effects. The finite‐sample properties of the proposed estimators and testing procedures are examined through simulations, indicating satisfactory performances. The proposed methods are applied to analyze the AIDS Clinical Trial Group 244 clinical trial to investigate the effects of antiretroviral treatment switching in HIV‐infected patients before and after developing the T215Y antiretroviral drug resistance mutation. The Canadian Journal of Statistics 47: 352–373; 2019 © 2019 Statistical Society of Canada
Method for Determining CYP2C9 Activity in Earthworms and its Responses to Benzo[a]pyrene or Pyrene in Soil
Authors: Yang Xiaoxia , Gong Jiuping , Kai Jianrong , Song Yufang , Lin Junjie , Liu Jianfei
Published: May 2019

In this study, high‐performance liquid chromatography–tandem mass spectrometry (LC‐MS/MS) for determining CYP2C9 activity in the earthworm Eisenia fetida using diclofenac as the substrate is developed and validated for the first time. The high sensitivity, selectivity, and excellent accuracy and precision of this approach permit the use of very low incubation concentrations of microsome protein (10–100 μg mL−1). Using this method, CYP2C9 activity in earthworms in response to increasing doses of benzo[a]pyrene (B[a]P) or pyrene (0.12, 0.24, 0.48, and 0.96 mg kg−1) in soil is determined. The results suggest that the enzyme CYP2C9 did exist in earthworms and show that CYP2C9 activity responded to B[a]P or pyrene highly different. A significant enhancement of CYP2C9 activity is observed at low doses (0.12–0.24 mg kg−1) of B[a]P at days 3 and 14, while a clear inhibition is observed at high doses (0.48–0.96 mg kg−1) of B[a]P at day 14. The responses of CYP2C9 activity to pyrene are bell shaped, independent of exposure duration, and not inhibited during the entire experiment. In contrast, at the highest dose of pyrene, CYP2C9 activity reaches its minimal value, which is insignificantly different from the control. It is thus concluded that the CYP2C9 activity of earthworms can be used as a biomarker for monitoring B[a]P‐ or pyrene‐contaminated soil.
Effects of psychosocial interventions on meaning and purpose in adults with cancer: A systematic review and meta‐analysis
Authors: Park Crystal L. , Pustejovsky James E. , Trevino Kelly , Sherman Allen C. , Esposito Craig , Berendsen Mark , Salsman John M.
Published: May 2019

Meaning and purpose in life are associated with the mental and physical health of patients with cancer and survivors and also constitute highly valued outcomes in themselves. Because meaning and purpose are often threatened by a cancer diagnosis and treatment, interventions have been developed to promote meaning and purpose. The present meta‐analysis of randomized controlled trials (RCTs) evaluated effects of psychosocial interventions on meaning/purpose in adults with cancer and tested potential moderators of intervention effects. Six literature databases were systematically searched to identify RCTs of psychosocial interventions in which meaning or purpose was an outcome. Using Preferred Reporting Items for Systematic Reviews and Meta‐Analyses guidelines, rater pairs extracted and evaluated data for quality. Findings were synthesized across studies with standard meta‐analytic methods, including meta‐regression with robust variance estimation and risk‐of‐bias sensitivity analysis. Twenty‐nine RCTs were identified, and they encompassed 82 treatment effects among 2305 patients/survivors. Psychosocial interventions were associated with significant improvements in meaning/purpose (g = 0.37; 95% CI, 0.22‐0.52; P < .0001). Interventions designed to enhance meaning/purpose (g = 0.42; 95% CI, 0.24‐0.60) demonstrated significantly higher effect sizes than those targeting other primary outcomes (g = 0.18; 95% CI, 0.09‐0.27; P = .009). Few other intervention, clinical, or demographic characteristics tested were significant moderators. In conclusion, the results suggest that psychosocial interventions are associated with small to medium effects in enhancing meaning/purpose among patients with cancer, and the benefits are comparable to those of interventions designed to reduce depression, pain, and fatigue in patients with cancer. Methodological concerns include small samples and ambiguity regarding allocation concealment. Future research should focus on explicitly meaning‐centered interventions and identify optimal treatment or survivorship phases for implementation.
A phase 1 and randomized controlled phase 2 trial of the safety and efficacy of the combination of gemcitabine and docetaxel with ontuxizumab (MORAb‐004) in metastatic soft‐tissue sarcomas
Authors: Jones Robin L. , Chawla Sant P. , Attia Steven , Schöffski Patrick , Gelderblom Hans , Chmielowski Bartosz , Le Cesne Axel , Van Tine Brian A. , Trent Jonathan C. , Patel Shreyaskumar , Wagner Andrew J. , Chugh Rashmi , Heyburn John W. , Weil Susan C. , Wang Wenquan , Viele Kert , Maki Robert G.
Published: May 2019

Background

Ontuxizumab, a humanized monoclonal antibody, targets endosialin (tumor endothelial marker 1 [TEM‐1] or CD248), which is expressed on sarcoma cells and is believed to be involved in tumor angiogenesis. This is the first trial to evaluate ontuxizumab in patients with sarcoma.

Methods

Part 1 was an open‐label, dose‐finding, safety lead‐in: 4, 6, or 8 mg/kg with gemcitabine and docetaxel (G/D; 900 mg/m2 gemcitabine on days 1 and 8 and 75 mg/m2 docetaxel on day 8). In part 2, patients were randomized in a double‐blind fashion in 2:1 ratio to ontuxizumab (8 mg/kg) or a placebo with G/D. Randomization was stratified by 4 histological cohorts.

Results

In part 2 with 209 patients, no significant difference in progression‐free survival between ontuxizumab plus G/D (4.3 months; 95% confidence interval [CI], 2.7‐6.3 months) and the placebo plus G/D (5.6 months; 95% CI, 2.6‐8.3 months) was observed (P = .67; hazard ratio [HR], 1.07; 95% CI, 0.77‐1.49). Similarly, there was no significant difference in median overall survival between the 2 groups: 18.3 months for the ontuxizumab plus G/D group (95% CI, 16.2‐21.1 months) and 21.1 months for the placebo plus G/D group (95% CI, 14.2 months to not reached; P = .32; HR, 1.23; 95% CI, 0.82‐1.82). No significant differences between the treatment groups occurred for any efficacy parameter by sarcoma cohort. The combination of ontuxizumab plus G/D was generally well tolerated.

Conclusions

Ontuxizumab plus G/D showed no enhanced activity over chemotherapy alone in soft‐tissue sarcomas, whereas the safety profile of the combination was consistent with G/D alone.
Cancer‐attributable mortality among solid organ transplant recipients in the United States: 1987 through 2014
Authors: Noone Anne‐Michelle , Pfeiffer Ruth M. , Dorgan Joanne F. , Magder Laurence S. , Bromberg Jonathan S. , Lynch Charles F. , Morris Cyllene R. , Pawlish Karen S. , Engels Eric A.
Published: May 2019

Background

Solid organ transplant recipients have an elevated risk of cancer. Quantifying deaths attributable to cancer can inform priorities to reduce cancer burden.

Methods

Linked transplantation and cancer registry data were used to identify incident cancers and deaths among solid organ transplant recipients in the United States (1987‐2014). Population‐attributable fractions (PAFs) of deaths due to cancer and corresponding cancer‐attributable mortality rates were estimated using Cox models.

Results

Among 221,962 solid organ transplant recipients, 15,012 developed cancer. Approximately 13% of deaths (PAF, 13.2%) were attributable to cancer, corresponding to a cancer‐attributable mortality rate of 516 per 100,000 person‐years. Lung cancer was the largest contributor to mortality (PAF, 3.1%), followed by non‐Hodgkin lymphoma (NHL; PAF, 1.9%), colorectal cancer (PAF, 0.7%), and kidney cancer (PAF, 0.5%). Cancer‐attributable mortality rates increased with age at transplantation, reaching 1229 per 100,000 person‐years among recipients aged ≥65 years. NHL was the largest contributor among children (PAF, 4.1%) and lung cancer was the largest contributor among recipients aged ≥50 years (PAFs, 3.7%‐4.3%). Heart recipients had the highest PAF (16.4%), but lung recipients had the highest cancer‐attributable mortality rate (1241 per 100,000 person‐years). Overall, mortality attributable to cancer increased steadily with longer time since transplantation, reaching 15.7% of deaths (810 per 100,000 person‐years) at ≥10 years after transplantation. Comparison of cancer‐attributable mortality rates with specified causes of death indicated that some deaths recorded as other causes might instead be caused by cancer or its treatment.

Conclusions

Cancer is a substantial cause of mortality among solid organ transplant recipients, with major contributions reported from lung cancer and NHL. Cancer‐attributable mortality increases with age and time since transplantation, and therefore cancer deaths will become an increasing burden as recipients live longer.
Oral testing for high‐risk human papillomavirus DNA and E6/E7 messenger RNA in healthy individuals at risk for oral infection
Authors: Rollo Francesca , Pichi Barbara , Benevolo Maria , Giuliani Massimo , Latini Alessandra , Lorenzon Laura , Colafigli Manuela , Frasca Mirko , Pellini Raul , Cristaudo Antonio , Donà Maria Gabriella
Published: May 2019

Background

Testing for oral high‐risk human papillomavirus (HPV) DNA may be useful for identifying individuals at increased risk for HPV‐driven oropharyngeal cancer (OPC). However, positivity for HPV DNA provides no information on the transforming potential of the infection. In contrast, the detection of high‐risk HPV E6/E7 messenger RNA (mRNA) may help to identify clinically significant infections because of the indispensable role of E6/E7 viral oncoproteins in the carcinogenic process.

Methods

Oral rinses were collected with a mouthwash from cancer‐free individuals at increased risk for oral HPV infection. High‐risk HPV DNA and mRNA were evaluated via the testing of the oral rinses with the Linear Array HPV genotyping test and the Aptima HPV assay, respectively.

Results

Overall, 310 subjects with no clinical evidence of lesions of the oral cavity and oropharynx were included in the study. Thirty‐three (10.6%) harbored high‐risk HPV DNA in their oral rinse. These cases, together with 10 random samples negative for high‐risk HPV DNA, were tested with the Aptima assay. A valid result was obtained for 41 of the 43 specimens (95.3%). Among the 31 cases that were positive for high‐risk HPV DNA and had a valid Aptima result, 4 (12.9%) were positive for HPV mRNA. HPV mRNA was not detected in any of the samples negative for high‐risk HPV DNA.

Conclusions

HPV mRNA is detectable in oral rinses of cancer‐free subjects. Oral HPV mRNA testing may be useful in the screening and/or early detection of HPV‐driven OPC by possibly identifying active and transforming oral infections. The testing of individuals at increased risk for HPV‐related OPC via simply and noninvasively collected oral specimens is an attractive option for future screening strategies.
Do contemporary imaging and biopsy techniques reliably identify unilateral prostate cancer? Implications for hemiablation patient selection
Authors: Johnson David C. , Yang Jason J. , Kwan Lorna , Barsa Danielle E. , Mirak Sohrab A. , Pooli Aydin , Sadun Taylor , Jayadevan Rajiv , Zhou Steve , Priester Alan M. , Natarajan Shyam , Bajgiran Amirhossein M. , Shakeri Sepideh , Sisk Anthony , Felker Ely R. , Raman Steven S. , Marks Leonard S. , Reiter Robert E.
Published: May 2019

Background

Hemiablation is a less morbid treatment alternative for appropriately selected patients with unilateral prostate cancer (PCa). However, to the authors’ knowledge, traditional diagnostic techniques inadequately identify appropriate candidates. In the current study, the authors quantified the accuracy for identifying hemiablation candidates using contemporary diagnostic techniques, including multiparametric magnetic resonance imaging (mpMRI) and MRI‐fusion with complete systematic template biopsy.

Methods

A retrospective analysis of patients undergoing MRI and MRI‐fusion prostate biopsy, including full systematic template biopsy, prior to radical prostatectomy in a single tertiary academic institution between June 2010 and February 2018 was performed. Hemiablation candidates had unilateral intermediate‐risk PCa (Gleason score [GS] of 3+4 or 4+3, clinical T classification ≤T2, and prostate‐specific antigen level <20 ng/dL) on MRI‐fusion biopsy and 2) no contralateral highly or very highly suspicious Prostate Imaging Reporting and Data System version 2 (PI‐RADSv2) MRI lesions. Hemiablation candidates were inappropriately selected if pathologists identified contralateral GS ≥3+4 or high‐risk ipsilateral PCa on prostatectomy. The authors tested a range of hemiablation inclusion criteria and performed multivariable analysis of preoperative predictors of undetected contralateral disease.

Results

Of 665 patients, 92 met primary hemiablation criteria. Of these 92 patients, 44 (48%) were incorrectly identified due to ipsilateral GS ≥3+4 tumors crossing the midline (21 patients), undetected distinct contralateral GS ≥3+4 tumors (20 patients), and/or ipsilateral high‐risk PCa (3 patients) on prostatectomy. The rate of undetected contralateral disease ranged from 41% to 48% depending on inclusion criteria. On multivariable analysis, men with anterior index tumors were found to be 2.4 times more likely to harbor undetected contralateral GS ≥3+4 PCa compared with men with posterior lesions (P < .05).

Conclusions

Clinicians and patients must weigh the risk of inadequate oncologic treatment against the functional benefits of hemiablation. Further investigation into methods for improving patient selection for hemiablation is necessary.
Oxygen Deficiency Driven Conversion of Polysulfide by Electrocatalysis: MoO3‐x Nanobelts for an Improved Lithium‐Sulfur Battery Cathode
Authors: Yi Yikun , An Hua , Zhang Peng , Tian Xiaolu , Yang Pu , Liu Pei , Wang Te , Qu Long , Li Mingtao , Yang Guidong , Yang Bolun
Published: May 2019

Despite a high energy density and specific capacity, the commercial implementation of lithium‐sulfur batteries still suffers from a severe polysulfide shuttle. Numerous efforts have been made to confine polysulfide species through physical adsorption and chemical bonding. Nevertheless, polysulfide accumulation is also ascribed to the slow redox kinetics. Herein, we design a kind of MoO3‐x nanobelt with abundant engineered oxygen defects (ODs) on the surface to promote the redox kinetics as a cathode matrix for Li−S batteries. On one hand, engineered ODs exhibit considerable electrocatalytic activity for the conversion of polysulfide in kinetic processes, achieving distinctly improved capacities at large current densities. On the other hand, they enhance the interaction between MoO3 nanobelts and polysulfide molecules from a thermodynamic perspective, leading to an ameliorative cycling stability. This implementation of ODs in Li−S batteries substantially improves electrochemical performances and provides a novel method to introduce engineered defects into matrices for Li−S batteries.
Materials Nanoarchitectonics as Cell Regulators
Authors: Ariga Katsuhiko , Jia Xiaofang , Song Jingwen , Hsieh Cheng‐Tien , Hsu Shan‐hui
Published: May 2019

This Minireview presents sophisticated interfacial materials nanoarchitectonics for cell regulation as controls of advanced bio‐systems. In the nanoarchitectonics procedures, functional materials and systems can be architected with various actions and processes including atomic/molecular manipulation, organic synthesis, self‐assembly/self‐organization and structural regulation upon application of external physical stimuli. Based on nano‐level materials fabrications with this nanoarchiteconics concept, several recent research accomplishments on cell regulations are described as classified into (i) influences of physical mechanical factors such as elasticity and viscoelasticity on cell regulations at materials surfaces and liquid interfaces; (ii) regulation of cells upon dynamic changes of surface natures, stimuli by chemicals, and geometric factors; (iii) effects of surface structures prepared by microfabrications and assemblies of nanomaterials on cell regulations.
Time‐Dependent Surface Oxidation of Pd Nanocubes and its Role in Controlling Catalytic Performance
Authors: Wu Di , Low Jingxiang , Chen Xiaoyi , Gao Chao , Hu Canyu , Hu Yangguang , Long Ran , Xiong Yujie
Published: May 2019

The surface evolution of catalysts, which leads to the changes in physicochemical properties for various catalysts under different storage temperatures and amounts of time, is an important issue for altering catalytic performance. However, the influence of such a surface evolution under different storage conditions on the catalytic performance is often neglected, albeit enormous studies have been carried out in past decades. In this work, Pd nanocrystals are prepared through facile aqueous synthetic methods and employed as model catalysts for catalytic reactions. Our investigation reveals that the storage duration of Pd nanocubes has great influence on their catalytic performance. Generally, the catalytic performance of Pd nanocubes show a dramatically enhanced catalytic performance for Heck coupling reaction after a storage duration of 25 days. According to XPS characterization, this enhancement in catalytic performance is attributed to the presence of oxidized Pd on the surface of Pd nanocubes. Moreover, it is further discovered that the change in storage temperature and storage environment can also contribute to the surface state evolution of Pd nanocubes, affecting their catalytic performance. This work shows not only the storage condition‐dependent catalytic performance of the Pd nanocubes, but also the evidence that allows us to understand the structure sensitivity of Pd nanocubes over different storage condition.
Using EMBL‐EBI Services via Web Interface and Programmatically via Web Services
Authors: Madeira Fábio , Madhusoodanan Nandana , Lee Joon , Tivey Adrian R.N. , Lopez Rodrigo
Published: May 2019

The European Bioinformatics Institute (EMBL‐EBI) provides access to a wide range of core databases and analysis tools that are of key importance in bioinformatics. As well as providing web interfaces to these resources, web services are available using REST and SOAP protocols that enable programmatic access and allow their integration into other applications and analytical workflows and pipelines. This article describes the various options available to researchers and bioinformaticians who would like to use our resources via the web interface employing RESTful web service clients provided in Perl, Python, and Java, or would like to use Docker containers to integrate the resources into analysis pipelines and workflows. © 2019 by John Wiley & Sons, Inc.
Combined Quantum Trajectory Mean‐Field and Molecular Mechanical (QTMF/MM) Nonadiabatic Dynamics Simulations on the Photoinduced Ring‐Opening Reaction of 2(5H)‐Thiophenone
Authors: Xie Bin‐Bin , Fang Wei‐Hai
Published: May 2019

In the present work, the direct ab initio quantum trajectory mean‐field and molecular mechanical (QTMF/MM) nonadiabatic dynamics approach has been numerically implemented and used to simulate the photo‐induced ring‐opening process of 2(5H)‐thiophenone in CH3CN solution. Meanwhile, the subsequent processes in the S0 state have been simulated employing a quantum mechanics/molecular mechanics (QM/MM) adiabatic dynamics method that is derived from the direct ab initio QTMF/MM nonadiabatic dynamics approach. Upon irradiation at 267 nm, 2(5H)‐thiophenone is initially populated to its bright 1ππ* state. Subsequently, the ring‐opening reaction is predicted to be an ultrafast process with a time constant of about 228 fs. As a result, the ring‐opening reaction proceeds mainly along the diabatic S2(1ππ*) pathway and the solute‐solvent interaction has little influence on this initial process. Meanwhile, the 1ππ*→1πσ* transition takes place with little probability via the 1πσ*/1ππ* conical intersection and the 1πσ* excited state plays a minor role in the ring‐opening reaction, which is quite different from those reported for many heterocyclic molecules. Reformation of the parent molecule in the S0 state is determined to have a quantum yield of 33.9 % within the simulated period of 3.5 ps, which is considerably underestimated in comparison with a value of ∼60.0 % inferred experimentally. Thioaldehyde‐ketene was experimentally inferred as a product, which is confirmed by the simulations reported herein.
Automating the Shared Resource Laboratory Using Computer Scripts: A Case Report
Authors: Hall Christopher , Brown Laura , Graham Jennifer , Thompson Sam , Ng Bee Ling
Published: May 2019

Shared resource laboratories (SRLs) offer instrumentation, training, and support to investigators and play an important role in the progress and development of science. To facilitate daily tasks and to provide an effective service, we have made use of computer scripts; a list of computer commands that are processed sequentially, to automate tasks in our flow cytometry facility. Using Python and an application programming interface (API), we automate user communication and produce a daily schedule display screen. We exploit the accessible nature of open standards to use R and Python to analyze and backup data from the BD Influx cell sorter. Finally, we show that through simple scripting, we can add value to an existing service by producing sort statistics from the Beckman Coulter XDP cell sorter. With these five examples, we demonstrate and wish to inspire other SRLs that the use of scripts helps to improve work efficiency, can solve problems, and can enhance the service provided by the SRL. © 2019 The Authors. Cytometry Part A published by Wiley Periodicals, Inc. on behalf of International Society for Advancement of Cytometry.
Rapid characterization of structural and functional similarity for a candidate bevacizumab (Avastin) biosimilar using a multipronged mass‐spectrometry‐based approach
Authors: Brown Kerene A. , Rajendran Shanthi , Dowd Jason , Wilson Derek J.
Published: May 2019

The ongoing shift from small molecule drugs to protein therapeutics in the pharmaceuticals industry presents a considerable challenge to generic drug developers who are increasingly required to demonstrate biosimilarity for biological macromolecules, a task that is decidedly more complex than doing the same for small molecule drugs. In this work, we demonstrate a multipronged mass‐spectrometry‐based workflow that allows rapid and facile molecular characterization of antibody‐based protein therapeutics, applied to biosimilars development. Specifically, we use a combination of native mass spectrometry (MS), ion mobility spectrometry (IMS), and global time‐resolved hydrogen deuterium exchange (HDX) to provide an unambiguous assessment of the structural, dynamic, and chemical similarity between Avastin (bevacizumab) and a biosimilar in the late stages of pre‐clinical development. Minor structural and dynamic differences between the biosimilar and Avastin, and between lots of the biosimilar, were tested for functional relevance using Surface Plasmon Resonance‐derived kinetic and equilibrium binding parameters.
Why did the buffalo cross the park? Resource shortages, but not infections, drive dispersal in female African buffalo (Syncerus caffer)
Authors: Spaan Robert S. , Epps Clinton W. , Ezenwa Vanessa O. , Jolles Anna E.
Published: May 2019

Dispersal facilitates population health and maintains resilience in species via gene flow. Adult dispersal occurs in some species, is often facultative, and is poorly understood, but has important management implications, particularly with respect to disease spread. Although the role of adult dispersal in spreading disease has been documented, the potential influence of disease on dispersal has received little attention. African buffalo (Syncerus caffer) are wide‐ranging and harbor many pathogens that can affect nearby livestock. Dispersal of adult buffalo has been described, but ecological and social drivers of buffalo dispersal are poorly understood. We investigated drivers of adult buffalo dispersal during a 4‐year longitudinal study at Kruger National Park, South Africa. We monitored the spatial movement of 304 female buffalo in two focal areas using satellite and radio collars, capturing each buffalo every 6 months to assess animal traits and disease status. We used generalized linear mixed models to determine whether likelihood of dispersal for individual female buffalo was influenced by animal traits, herd identity, environmental variables, gastrointestinal parasites, or microparasite infections. The likelihood and drivers of buffalo dispersal varied by herd, area, and year. In the Lower Sabie herd, where resources were abundant, younger individuals were more likely to disperse, with most dispersal occurring in the early wet season and during an unusually dry year, 2009. In the resource‐poor Crocodile Bridge area, buffalo in poor condition were most likely to disperse. Our findings suggest that dispersal of female buffalo is driven by either seasonal (Lower Sabie) or perhaps social (Crocodile Bridge) resource restriction, indicating resource limitation and dispersal decisions are tightly linked for this social ungulate. We found no direct effects of infections on buffalo dispersal, assuaging fears that highly infectious individuals might be more prone to dispersing, which could accelerate the spatial spread of infectious diseases.
The Australian National Rabbit Database: 50 yr of population monitoring of an invasive species
Authors: Roy‐Dufresne Emilie , Lurgi Miguel , Brown Stuart C. , Wells Konstans , Cooke Brian , Mutze Greg , Peacock David , Cassey Phill , Berman Dave , Brook Barry W. , Campbell Susan , Cox Tarnya , Daly Joanne , Dunk Iain , Elsworth Peter , Fletcher Don , Forsyth David M. , Hocking Greg , Kovaliski John , Leane Michael , Low Bill , Kennedy Malcolm , Matthews John , McPhee Steve , Mellin Camille , Mooney Trish , Moseby Katherine , Read John , Richardson Barry J. , Schneider Kathryn , Schwarz Eric , Sinclair Ronald , Strive Tanja , Triulcio Frank , West Peter , Saltré Frederik , Fordham Damien A.
Published: May 2019

With ongoing introductions into Australia since the 1700s, the European rabbit (Oryctolagus cuniculus) has become one of the most widely distributed and abundant vertebrate pests, adversely impacting Australia's biodiversity and agroeconomy. To understand the population and range dynamics of the species and its impacts better, occurrence and abundance data have been collected by researchers and citizens from sites covering a broad spectrum of climatic and environmental conditions in Australia. The lack of a common and accessible repository for these data has, however, limited their use in determining important spatiotemporal drivers of the structure and dynamics of the geographical range of rabbits in Australia. To meet this need, we created the Australian National Rabbit Database, which combines more than 50 yr of historical and contemporary survey data collected from throughout the range of the species in Australia. The survey data, obtained from a suite of complementary monitoring methods, were combined with high‐resolution weather, climate, and environmental information, and an assessment of data quality. The database provides records of rabbit occurrence (689,265 records) and abundance (51,241 records, >120 distinct sites) suitable for identifying the spatiotemporal drivers of the rabbit's distribution and for determining spatial patterns of variation in its key life‐history traits, including maximum rates of population growth. Because all data are georeferenced and date stamped, they can be coupled with information from other databases and spatial layers to explore the potential effects of rabbit occurrence and abundance on Australia's native wildlife and agricultural production. The Australian National Rabbit Database is an important tool for understanding and managing the European rabbit in its invasive range and its effects on native biodiversity and agricultural production. It also provides a valuable resource for addressing questions related to the biology, success, and impacts of invasive species more generally. No copyright or proprietary restrictions are associated with the use of this data set other than citation of this Data Paper.
A One‐Step, Atom Economical Synthesis of Thieno[2,3‐d]pyrimidin‐4‐amine Derivatives by a Four‐Component Reaction
Authors: Shi Taoda , Zerio ChristopherJ. , Sivinski Jared , Ambrose Andrew J. , Moore Kohlson T. , Buckley Thomas , Kaneko Lynn , Zhang Mae , Zhang Donna D. , Chapman Eli
Published: May 2019

A Na2HPO4‐catalyzed four‐component reaction between a ketone, malononitrile, S8 and formamide has been realized for the first time. This reaction provides a concise approach to thieno[2,3‐d]pyrimidin‐4‐amines, previously requiring 5 steps. The utility of this reaction was validated by preparing a multi‐targeted kinase inhibitor and an inhibitor of the NRF2 pathway with excellent atom‐ and step‐economy.
A panel co‐integration analysis for economic development, energy consumption, urbanization, and carbon dioxide emissions in China's six provinces
Authors: Zhao Haoran , Guo Sen , Zhao Huiru
Published: May 2019

Urban planning and energy consumption management gradually play an increasingly significant role in carbon dioxide (CO2) emissions reduction. However, the current studies related to the nexus among them are insufficient, which need to be explored. This article focuses on quantifying the nexus among CO2 emissions, economic development, energy consumption, and urbanization according to data collected from top six provinces (Shanxi, Shaanxi, Shandong, Hebei, Jiangsu, and Inner Mongolia) of CO2 emissions in China between 1997 and 2015 using multi‐variate panel data model (PDM). According to the coefficients in PDM, the energy consumption of Shanxi, Inner Mongolia, Hebei, and Shaanxi make the greatest contribution to CO2 emissions and the economic development of Jiangsu and Shandong are deemed as the greatest contributor to CO2 emissions. The Granger causality results illustrate a bi‐directional causality exists between economic progress and CO2 emissions and between energy consumption and CO2 emissions for six provinces. Finally, the pathways to handle with the contradictions between economic development and CO2 mitigation of top six provinces are proposed, namely decreasing fossil fuels based energy consumption, giving impetus to renewable energy development, exploring a new evaluation system to judge low carbon economy progress, and increasing investment on equipments to improve energy efficiency.
Clinical and etiological characteristics of epilepsy in people from Niger: a hospital‐based study from a tertiary care referral center of Niamey, Niger
Authors: Assadeck Hamid , Toudou Daouda Moussa , Moussa Konate Mahadi , Mamadou Zakaria , Hassane Djibo Fatimata , Douma Maiga Dijbo , Sanoussi Samuila
Published: May 2019

Objectives

Epilepsy constitutes a major public health concern in the world particularly in developing countries, especially in sub‐Saharan African countries. We designed this study to evaluate epilepsy management at a tertiary referral center in Niger to obtain a comprehensive understanding to determine the intrahospital deficiencies to improve and to make recommendations in terms to improve epilepsy management in Niger.

Methods

We conducted a retrospective study at the Neurology Outpatient Clinic of the National Hospital of Niamey (Niger) between May 2013 and May 2018 (5 years), collecting all cases of patients diagnosed with epilepsy by the neurologists. From the registers of consultation, we collected for each patient the demographic, clinical, etiological, and therapeutic data, as well as the outcomes during follow‐up visits.

Results

Of the 4576 patients seen during the period of the study, 1350 patients consulted for epilepsy with a hospital frequency of 29.5%. The mean age of the patients was 18.55 ± 17.15 years (range: 3 months to 83 years) with a predominance of the male sex (sex ratio at 1.5). Patients younger than 20 years were the most represented (61.6%). All patients underwent EEG. Only 463 patients (35.2%) underwent brain imaging. Generalized tonic‐clonic seizures were the most frequent (50%) followed by typical absences seizures (11.8%). Cerebrovascular disease, central nervous system infections, and head injuries were the main etiologies. First‐generation AEDs were the most prescribed (99%). The proportion of patients with drug‐resistance was 9.6%.

Significance

Our study shows limited access to newer generation AEDs and diagnostic tests of epilepsy in Niger. Considerable efforts should be made to facilitate for people living with epilepsy the accessibility to diagnostic tests and newer generation AEDs in order to improve the quality of epilepsy management in Niger.
Determination of Bioavailable Aluminum in Natural Waters in the Presence of Suspended Solids
Authors: Rodriguez Patricio H. , Arbildua Jose J. , Villavicencio German , Urrestarazu Paola , Opazo Margaret , Cardwell Allison S. , Stubblefield William , Nordheim Eirik , Adams William
Published: May 2019

Analyses of natural waters frequently show elevated levels of total aluminum (Al) attributable to acid extraction of Al from the total suspended solids (TSS) minerals. Hence, there is a need for an analytical method that measures only bioavailable Al. Natural waters high in TSS were collected to study the chronic effects of Al on Ceriodaphnia dubia. In the collected waters TSS ranged from 30 to 411 mg/L; total Al concentrations ranged from 2.0 to 44.8 mg/L. The TSS in natural waters inhibited reproduction of C. dubia up to 40% in comparison to the same filtered waters. This inhibition did not correlate with the concentration of TSS or total Al; it was attributed to nutritional deficiency and was prevented by increasing the food supply. To demonstrate that toxicity can be measured in natural waters, samples with elevated TSS were spiked with soluble Al, and survival and reproduction were measured in chronic studies performed at pH 6.3 and 8.0. To properly characterize the Al concentrations in the toxicity studies, a method was needed that could discriminate bioavailable Al from mineral forms of Al. An extraction method at pH 4 for bioavailable Al was developed and evaluated using C. dubia chronic toxicity studies in the presence of TSS. It is concluded that the proposed method is better able to discriminate chronic toxicity effects attributable to bioavailable Al from mineralized nontoxic forms of Al compared with existing methods using total or total recoverable Al (i.e., extraction at pH ≤ 1.5). We propose that this new method be used when assessing the potential for Al in natural surface waters to cause toxicity. Environ Toxicol Chem 2019;38:1668–1681. © 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.
Modeling and mapping dynamic vulnerability to better assess WUI evacuation performance
Authors: Gwynne Steve , Ronchi Enrico , Bénichou Noureddine , Kinateder Max , Kuligowski Erica , Gomaa Islam , Adelzadeh Masoud
Published: May 2019

Wildland‐urban interface (WUI) fire incidents are likely to become more severe and will affect more and more people. Given their scale and complexity, WUI incidents require a multidomain approach to assess their impact and the effectiveness of any mitigation efforts. The authors recently produced a specification for a simulation framework that quantifies evacuation performance during WUI incidents including inputs from three core domains: fire development, pedestrian performance and vehicular traffic [26]. This framework could produce new insights by simulating evolving conditions of WUI incidents based on developments and interactions between the core components. Thus, it aims to overcome known limitations of previous approaches (eg, static assessment, single domain approaches, or lack of projection), as well as to provide explanatory insights into the outcomes produced by the simulation. The proposed framework would also advance geo‐spatial mapping of WUI incidents. The concept of dynamic vulnerability,
, is at the core of the framework and is enabled by the integrated simulation framework and the emergent conditions predicted. This allows users to construct richer incident narratives from the perspective of specific locations or subpopulations, and also makes fewer simplifying assumptions regarding interactions between the three core domains.