bluuebunny/crossref_metadata_2025 huggingface dataset:
Unconventional High-Performance Laser Protection System Based on Dichroic Dye-Doped Cholesteric Liquid Crystals
Authors: Zhang Wanshu , Zhang Lanying , Liang Xiao , Le Zhou  , Xiao Jiumei , Yu Li , Li Fasheng , Cao Hui , Li Kexuan , Yang Zhou , Yang Huai
Published: February 2017

High-performance and cost-effective laser protection system is of crucial importance for the rapid advance of lasers in military and civilian fields leading to severe damages of human eyes and sensitive optical devices. However, it is crucially hindered by the angle-dependent protective effect and the complex preparation process. Here we demonstrate that angle-independence, good processibility, wavelength tunability, high optical density and good visibility can be effectuated simultaneously, by embedding dichroic anthraquinone dyes in a cholesteric liquid crystal matrix. More significantly, unconventional two-dimensional parabolic protection behavior is reported for the first time that in stark contrast to the existing protection systems, the overall parabolic protection behavior enables protective effect to increase with incident angles, hence providing omnibearing high-performance protection. The protective effect is controllable by dye concentration, LC cell thickness and CLC reflection efficiency, and the system can be made flexible enabling applications in flexible and even wearable protection devices. This research creates a promising avenue for the high-performance and cost-effective laser protection, and may foster the development of optical applications such as solar concentrators, car explosion-proof membrane, smart windows and polarizers.
A hydrophobic patch surrounding Trp154 in human neuroserpin controls the helix F dynamics with implications in inhibition and aggregation
Authors: Ali Mohammad Farhan , Kaushik Abhinav , Kapil Charu , Gupta Dinesh , Jairajpuri Mohamad Aman
Published: February 2017

Neuroserpin (NS) mediated inhibition of tissue-type plasminogen activator (tPA) is important for brain development, synapse formation and memory. Aberrations in helix F and β-sheet A movement during inhibition can directly lead to epilepsy or dementia. Conserved W154 residue in a hydrophobic patch between helix F and β-sheet A is ideally placed to control their movement during inhibition. Molecular Dynamics (MD) simulation on wild type (WT) NS and its two variants (W154A and W154P) demonstrated partial deformation in helix F and conformational differences in strands 1A and 2A only in W154P. A fluorescence and Circular Dichroism (CD) analysis with purified W154 variants revealed a significant red-shift and an increase in α-helical content in W154P as compared to W154A and WT NS. Kinetics of tPA inhibition showed a decline in association rates (ka) for W154A as compared to WT NS with indication of complex formation. Appearance of cleaved without complex formation in W154P indicates that the variant acts as substrate due to conformational misfolding around helix F. Both the variants however showed increased rate of aggregation as compared to WT NS. The hydrophobic patch identified in this study may have importance in helix F dynamics of NS.
Highly anomalous accumulation rates of C and N recorded by a relic, free-floating peatland in Central Italy
Authors: Zaccone Claudio , Lobianco Daniela , Shotyk William , Ciavatta Claudio , Appleby Peter G. , Brugiapaglia Elisabetta , Casella Laura , Miano Teodoro M. , D’Orazio Valeria
Published: February 2017

Floating islands mysteriously moving around on lakes were described by several Latin authors almost two millennia ago. These fascinating ecosystems, known as free-floating mires, have been extensively investigated from ecological, hydrological and management points of view, but there have been no detailed studies of their rates of accumulation of organic matter (OM), organic carbon (OC) and total nitrogen (TN). We have collected a peat core 4 m long from the free-floating island of Posta Fibreno, a relic mire in Central Italy. This is the thickest accumulation of peat ever found in a free-floating mire, yet it has formed during the past seven centuries and represents the greatest accumulation rates, at both decadal and centennial timescale, of OM (0.63 vs. 0.37 kg/m2/yr), OC (0.28 vs. 0.18 kg/m2/yr) and TN (3.7 vs. 6.1 g/m2/yr) ever reported for coeval peatlands. The anomalously high accretion rates, obtained using 14C age dating, were confirmed using 210Pb and 137Cs: these show that the top 2 m of Sphagnum-peat has accumulated in only ~100 years. As an environmental archive, Posta Fibreno offers a temporal resolution which is 10x greater than any terrestrial peat bog, and promises to provide new insight into environmental changes occurring during the Anthropocene.
An fMRI-compatible force measurement system for the evaluation of the neural correlates of step initiation
Authors: de Lima-Pardini Andrea Cristina , de Azevedo Neto Raymundo Machado , Coelho Daniel Boari , Boffino Catarina Costa , Shergill Sukhwinder S. , de Oliveira Souza Carolina , Brant Rachael , Barbosa Egberto Reis , Cardoso Ellison Fernando , Teixeira Luis Augusto , Cohen Rajal G. , Horak Fay Bahling , Amaro Edson
Published: February 2017

Knowledge of brain correlates of postural control is limited by the technical difficulties in performing controlled experiments with currently available neuroimaging methods. Here we present a system that allows the measurement of anticipatory postural adjustment of human legs to be synchronized with the acquisition of functional magnetic resonance imaging data. The device is composed of Magnetic Resonance Imaging (MRI) compatible force sensors able to measure the level of force applied by both feet. We tested the device in a group of healthy young subjects and a group of elderly subjects with Parkinson’s disease using an event-related functional MRI (fMRI) experiment design. In both groups the postural behavior inside the magnetic resonance was correlated to the behavior during gait initiation outside the scanner. The system did not produce noticeable imaging artifacts in the data. Healthy young people showed brain activation patterns coherent with movement planning. Parkinson’s disease patients demonstrated an altered pattern of activation within the motor circuitry. We concluded that this force measurement system is able to index both normal and abnormal preparation for gait initiation within an fMRI experiment.
Probing the Molecular Mechanism of Human Soluble Guanylate Cyclase Activation by NO in vitro and in vivo
Authors: Pan Jie , Yuan Hong , Zhang Xiaoxue , Zhang Huijuan , Xu Qiming , Zhou Yajun , Tan Li , Nagawa Shingo , Huang Zhong-Xian , Tan Xiangshi
Published: February 2017

Soluble guanylate cyclase (sGC) is a heme-containing metalloprotein in NO-sGC-cGMP signaling. NO binds to the heme of sGC to catalyze the synthesis of the second messenger cGMP, which plays a critical role in several physiological processes. However, the molecular mechanism for sGC to mediate the NO signaling remains unclear. Here fluorophore FlAsH-EDT2 and fluorescent proteins were employed to study the NO-induced sGC activation. FlAsH-EDT2 labeling study revealed that NO binding to the H-NOX domain of sGC increased the distance between H-NOX and PAS domain and the separation between H-NOX and coiled-coil domain. The heme pocket conformation changed from “closed” to “open” upon NO binding. In addition, the NO-induced conformational change of sGC was firstly investigated in vivo through fluorescence lifetime imaging microscopy. The results both in vitro and in vivo indicated the conformational change of the catalytic domain of sGC from “open” to “closed” upon NO binding. NO binding to the heme of H-NOX domain caused breaking of Fe-N coordination bond, initiated the domain moving and conformational change, induced the allosteric effect of sGC to trigger the NO-signaling from H-NOX via PAS & coiled-coil to the catalytic domain, and ultimately stimulates the cyclase activity of sGC.
In vivo evaluation of a novel format of a bivalent HER3-targeting and albumin-binding therapeutic affibody construct
Authors: Bass Tarek Z. , Rosestedt Maria , Mitran Bogdan , Frejd Fredrik Y. , Löfblom John , Tolmachev Vladimir , Ståhl Stefan , Orlova Anna
Published: February 2017

Overexpression of human epidermal growth factor receptor 3 (HER3) is involved in resistance to several therapies for malignant tumours. Currently, several anti-HER3 monoclonal antibodies are under clinical development. We introduce an alternative approach to HER3-targeted therapy based on engineered scaffold proteins, i.e. affibody molecules. We designed a small construct (22.5 kDa, denoted 3A3), consisting of two high-affinity anti-HER3 affibody molecules flanking an albumin-binding domain ABD, which was introduced for prolonged residence in circulation. In vitro, 3A3 efficiently inhibited growth of HER3-expressing BxPC-3 cells. Biodistribution in mice was measured using 3A3 that was site-specifically labelled with 111In via a DOTA chelator. The residence time of 111In-DOTA-3A3 in blood was extended when compared with the monomeric affibody molecule. 111In-DOTA-3A3 accumulated specifically in HER3-expressing BxPC-3 xenografts in mice. However, 111In-DOTA-3A3 cleared more rapidly from blood than a size-matched control construct 111In-DOTA-TAT, most likely due to sequestering of 3A3 by mErbB3, the murine counterpart of HER3. Repeated dosing and increase of injected protein dose decreased uptake of 111In-DOTA-3A3 in mErbB3-expressing tissues. Encouragingly, growth of BxPC-3 xenografts in mice was delayed in an experimental (pilot-scale) therapy study using 3A3. We conclude that the 3A3 affibody format seems promising for treatment of HER3-overexpressing tumours.
Longitudinal Assessments of Normal and Perilesional Tissues in Focal Brain Ischemia and Partial Optic Nerve Injury with Manganese-enhanced MRI
Authors: Chan Kevin C. , Zhou Iris Y. , Liu Stanley S. , van der Merwe Yolandi , Fan Shu-Juan , Hung Victor K. , Chung Sookja K. , Wu Wu-tian , So Kwok-fai , Wu Ed X.
Published: February 2017

Although manganese (Mn) can enhance brain tissues for improving magnetic resonance imaging (MRI) assessments, the underlying neural mechanisms of Mn detection remain unclear. In this study, we used Mn-enhanced MRI to test the hypothesis that different Mn entry routes and spatiotemporal Mn distributions can reflect different mechanisms of neural circuitry and neurodegeneration in normal and injured brains. Upon systemic administration, exogenous Mn exhibited varying transport rates and continuous redistribution across healthy rodent brain nuclei over a 2-week timeframe, whereas in rodents following photothrombotic cortical injury, transient middle cerebral artery occlusion, or neonatal hypoxic-ischemic brain injury, Mn preferentially accumulated in perilesional tissues expressing gliosis or oxidative stress within days. Intravitreal Mn administration to healthy rodents not only allowed tracing of primary visual pathways, but also enhanced the hippocampus and medial amygdala within a day, whereas partial transection of the optic nerve led to MRI detection of degrading anterograde Mn transport at the primary injury site and the perilesional tissues secondarily over 6 weeks. Taken together, our results indicate the different Mn transport dynamics across widespread projections in normal and diseased brains. Particularly, perilesional brain tissues may attract abnormal Mn accumulation and gradually reduce anterograde Mn transport via specific Mn entry routes.
Identification of a New Virulent Clade in Enterohemorrhagic Escherichia coli O26:H11/H- Sequence Type 29
Authors: Ishijima Nozomi , Lee Ken-ichi , Kuwahara Tomomi , Nakayama-Imaohji Haruyuki , Yoneda Saori , Iguchi Atsushi , Ogura Yoshitoshi , Hayashi Tetsuya , Ohnishi Makoto , Iyoda Sunao
Published: February 2017

Enterohemorrhagic Escherichia coli (EHEC) O26 infections cause severe human diseases such as hemolytic uremic syndrome and encephalopathy, and is the predominant serogroup among non-O157 EHEC in many countries. Shiga toxin (Stx), which consists of two distinct types (Stx1 and Stx2), plays a central role in EHEC pathogenesis. The major stx gene type in EHEC O26 strains is stx1, although isolates with only stx2 have emerged in Japan since 2012 and have been reported in Europe. In this study, we selected 27 EHEC O26 strains isolated in Japan and identified a distinct genetic clade within sequence type (ST) 29, designated ST29C1, that carried only stx2 and had the plasmid gene profile ehxA+/katP−/espP+/etpD−. We showed that ST29C1 strains produced higher Stx2a levels, and greater virulence in Vero cells and in germ-free mice than other lineages. We also showed that ST29C1 was a distinct phylogenetic clade by SNP analysis using whole genome sequences and clearly differed from the major European EHEC O26 virulent clone, which was designated ST29C2 in this study. The combination of toxin production analysis, virulence analysis in Vero cells and germ-free mice, and phylogenetic analysis identified a newly emerging virulent EHEC clade.
Endothelin receptor-specific control of endoplasmic reticulum stress and apoptosis in the kidney
Authors: De Miguel Carmen , Hamrick William C. , Hobbs Janet L. , Pollock David M. , Carmines Pamela K. , Pollock Jennifer S.
Published: February 2017

Endothelin-1 (ET-1) promotes renal damage during cardiovascular disease; yet, the molecular mechanisms involved remain unknown. Endoplasmic reticulum (ER) stress, triggered by unfolded protein accumulation in the ER, contributes to apoptosis and organ injury. These studies aimed to determine whether the ET-1 system promotes renal ER stress development in response to tunicamycin. ETB deficient (ETB def) or transgenic control (TG-con) rats were used in the presence or absence of ETA receptor antagonism. Tunicamycin treatment similarly increased cortical ER stress markers in both rat genotypes; however, only ETB def rats showed a 14–24 fold increase from baseline for medullary GRP78, sXBP-1, and CHOP. Pre-treatment of TG-con rats with the ETA blocker ABT-627 for 1 week prior to tunicamycin injection significantly reduced the ER stress response in cortex and medulla, and also inhibited renal apoptosis. Pre-treatment with ABT-627 failed to decrease renal ER stress and apoptosis in ETB def rats. In conclusion, the ET-1 system is important for the development of tunicamycin-induced renal ER stress and apoptosis. ETA receptor activation induces renal ER stress genes and apoptosis, while functional activation of the ETB receptor has protective effects. These results highlight targeting the ETA receptor as a therapeutic approach against ER stress-induced kidney injury.
Robust High-dimensional Bioinformatics Data Streams Mining by ODR-ioVFDT
Authors: Wang Dantong , Fong Simon , Wong Raymond K. , Mohammed Sabah , Fiaidhi Jinan , Wong Kelvin K. L.
Published: February 2017

Outlier detection in bioinformatics data streaming mining has received significant attention by research communities in recent years. The problems of how to distinguish noise from an exception and deciding whether to discard it or to devise an extra decision path for accommodating it are causing dilemma. In this paper, we propose a novel algorithm called ODR with incrementally Optimized Very Fast Decision Tree (ODR-ioVFDT) for taking care of outliers in the progress of continuous data learning. By using an adaptive interquartile-range based identification method, a tolerance threshold is set. It is then used to judge if a data of exceptional value should be included for training or otherwise. This is different from the traditional outlier detection/removal approaches which are two separate steps in processing through the data. The proposed algorithm is tested using datasets of five bioinformatics scenarios and comparing the performance of our model and other ones without ODR. The results show that ODR-ioVFDT has better performance in classification accuracy, kappa statistics, and time consumption. The ODR-ioVFDT applied onto bioinformatics streaming data processing for detecting and quantifying the information of life phenomena, states, characters, variables and components of the organism can help to diagnose and treat disease more effectively.
Classification of idiopathic interstitial pneumonias using anti–myxovirus resistance-protein 1 autoantibody
Authors: Hamano Yoshimasa , Kida Hiroshi , Ihara Shoichi , Murakami Akihiro , Yanagawa Masahiro , Ueda Ken , Honda Osamu , Tripathi Lokesh P. , Arai Toru , Hirose Masaki , Hamasaki Toshimitsu , Yano Yukihiro , Kimura Tetsuya , Kato Yasuhiro , Takamatsu Hyota , Otsuka Tomoyuki , Minami Toshiyuki , Hirata Haruhiko , Inoue Koji , Nagatomo Izumi , Takeda Yoshito , Mori Masahide , Nishikawa Hiroyoshi , Mizuguchi Kenji , Kijima Takashi , Kitaichi Masanori , Tomiyama Noriyuki , Inoue Yoshikazu , Kumanogoh Atsushi
Published: February 2017

Chronic fibrosing idiopathic interstitial pneumonia (IIP) can be divided into two main types: idiopathic pulmonary fibrosis (IPF), a steroid-resistant and progressive disease with a median survival of 2–3 years, and idiopathic non-specific interstitial pneumonia (INSIP), a steroid-sensitive and non-progressive autoimmune disease. Although the clinical courses of these two diseases differ, they may be difficult to distinguish at diagnosis. We performed a comprehensive analysis of serum autoantibodies from patients definitively diagnosed with IPF, INSIP, autoimmune pulmonary alveolar proteinosis, and sarcoidosis. We identified disease-specific autoantibodies and enriched KEGG pathways unique to each disease, and demonstrated that IPF and INSIP are serologically distinct. Furthermore, we discovered a new INSIP-specific autoantibody, anti–myxovirus resistance-1 (MX1) autoantibody. Patients positive for anti-MX1 autoantibody constituted 17.5% of all cases of chronic fibrosing IIPs. Notably, patients rarely simultaneously carried the anti-MX1 autoantibody and the anti–aminoacyl-transfer RNA synthetase autoantibody, which is common in chronic fibrosing IIPs. Because MX1 is one of the most important interferon-inducible anti-viral genes, we have not only identified a new diagnostic autoantibody of INSIP but also obtained new insight into the pathology of INSIP, which may be associated with viral infection and autoimmunity.
Drosophila imaginal disc growth factor 2 is a trophic factor involved in energy balance, detoxification, and innate immunity
Authors: Broz Vaclav , Kucerova Lucie , Rouhova Lenka , Fleischmannova Jana , Strnad Hynek , Bryant Peter J. , Zurovec Michal
Published: February 2017

Drosophila imaginal disc growth factor 2 (IDGF2) is a member of chitinase-like protein family (CLPs) able to induce the proliferation of imaginal disc cells in vitro. In this study we characterized physiological concentrations and expression of IDGF2 in vivo as well as its impact on the viability and transcriptional profile of Drosophila cells in vitro. We show that IDGF2 is independent of insulin and protects cells from death caused by serum deprivation, toxicity of xenobiotics or high concentrations of extracellular adenosine (Ado) and deoxyadenosine (dAdo). Transcriptional profiling suggested that such cytoprotection is connected with the induction of genes involved in energy metabolism, detoxification and innate immunity. We also show that IDGF2 is an abundant haemolymph component, which is further induced by injury in larval stages. The highest IDGF2 accumulation was found at garland and pericardial nephrocytes supporting its role in organismal defence and detoxification. Our findings provide evidence that IDGF2 is an important trophic factor promoting cellular and organismal survival.
Crowdsourcing scoring of immunohistochemistry images: Evaluating Performance of the Crowd and an Automated Computational Method
Authors: Irshad Humayun , Oh Eun-Yeong , Schmolze Daniel , Quintana Liza M. , Collins Laura , Tamimi Rulla M. , Beck Andrew H.
Published: February 2017

The assessment of protein expression in immunohistochemistry (IHC) images provides important diagnostic, prognostic and predictive information for guiding cancer diagnosis and therapy. Manual scoring of IHC images represents a logistical challenge, as the process is labor intensive and time consuming. Since the last decade, computational methods have been developed to enable the application of quantitative methods for the analysis and interpretation of protein expression in IHC images. These methods have not yet replaced manual scoring for the assessment of IHC in the majority of diagnostic laboratories and in many large-scale research studies. An alternative approach is crowdsourcing the quantification of IHC images to an undefined crowd. The aim of this study is to quantify IHC images for labeling of ER status with two different crowdsourcing approaches, image-labeling and nuclei-labeling, and compare their performance with automated methods. Crowdsourcing- derived scores obtained greater concordance with the pathologist interpretations for both image-labeling and nuclei-labeling tasks (83% and 87%), as compared to the pathologist concordance achieved by the automated method (81%) on 5,338 TMA images from 1,853 breast cancer patients. This analysis shows that crowdsourcing the scoring of protein expression in IHC images is a promising new approach for large scale cancer molecular pathology studies.
Perceived moral traits of others differentiate the neural activation that underlies inequity-aversion
Authors: Nakatani Hironori , Ogawa Akitoshi , Suzuki Chisato , Asamizuya Takeshi , Ueno Kenichi , Cheng Kang , Okanoya Kazuo
Published: February 2017

We have a social preference to reduce inequity in the outcomes between oneself and others. Such a preference varies according to others. We performed functional magnetic resonance imaging during an economic game to investigate how the perceived moral traits of others modulate the neural activities that underlie inequity-aversion. The participants unilaterally allocated money to three partners (good, neutral, and bad). During presentation of the good and neutral partners, the anterior region of the rostral medial frontal cortex (arMFC) showed increased functional connectivity with the caudate head and the anterior insula, respectively. Following this, participants allocated more money to the good partner, and less to the bad partner, compared with the neutral partner. The caudate head and anterior insula showed greater activation during fair allocation to the good and unfair allocation to the neutral partners, respectively. However, these regions were silent during allocations to the bad partner. Therefore, the arMFC-caudate/insula circuit encompasses distinct neural processes that underlie inequity-aversion in monetary allocations that the different moral traits of others can modulate.
A novel approach to improve poly-γ-glutamic acid production by NADPH Regeneration in Bacillus licheniformis WX-02
Authors: Cai Dongbo , He Penghui , Lu Xingcheng , Zhu Chengjun , Zhu Jiang , Zhan Yangyang , Wang Qin , Wen Zhiyou , Chen Shouwen
Published: February 2017

Poly-γ-glutamic acid (γ-PGA) is an important biochemical product with a variety of applications. This work reports a novel approach to improve γ-PGA through over expression of key enzymes in cofactor NADPH generating process for NADPH pool. Six genes encoding the key enzymes in NADPH generation were over-expressed in the γ-PGA producing strain B. licheniformis WX-02. Among various recombinants, the strain over-expressing zwf gene (coding for glucose-6-phosphate dehydrogenase), WX-zwf, produced the highest γ-PGA concentration (9.13 g/L), 35% improvement compared to the control strain WX-pHY300. However, the growth rates and glucose uptake rates of the mutant WX-zwf were decreased. The transcriptional levels of the genes pgsB and pgsC responsible for γ-PGA biosynthesis were increased by 8.21- and 5.26-fold, respectively. The Zwf activity of the zwf over expression strain increased by 9.28-fold, which led to the improvement of the NADPH generation, and decrease of accumulation of by-products acetoin and 2,3-butanediol. Collectively, these results demonstrated that NADPH generation via over-expression of Zwf is as an effective strategy to improve the γ-PGA production in B. licheniformis.
C–H functionalization by high-valent Cp*Co(iii) catalysis
Authors: Wang Shan , Chen Shan-Yong , Yu Xiao-Qi
Published: February 2017

Significant progress has been accomplished in directed C–H functionalization through the use of earth-abundant and inexpensive first-row transition metals.
Metal–organic frameworks with Lewis acidity: synthesis, characterization, and catalytic applications
Authors: Hu Zhigang , Zhao Dan
Published: February 2017

In this highlight, we review the recent development in the design and synthesis of metal–organic frameworks with Lewis acidity, the characterization techniques of Lewis acid sites, and their applications in heterogeneous catalysis.
In situ spectroscopic studies on vapor phase catalytic decomposition of dimethyl oxalate
Authors: Hegde Shweta , Tharpa Kalsang , Akuri Satyanarayana Reddy , K. Rakesh , Kumar Ajay , Deshpande Raj , Nair Sreejit A.
Published: February 2017

Dimethyl oxalate (DMO) decomposition was investigated on various catalytic materials. In situ spectroscopic measurements revealed that DMO decomposition is observed more on acidic surfaces and is dependent on the presence of surface hydroxyl groups.
Emergence of topological nodal loops in alkaline-earth hexaborides XB6(X = Ca, Sr, and Ba) under pressure
Authors: Gan L.-Y. , Wang R. , Jin Y. J. , Ling D. B. , Zhao J. Z. , Xu W. P. , Liu J. F. , Xu H.
Published: February 2017

Based on first-principles calculations, we report that external pressure can induce a topological phase transition in alkaline-earth hexaborides, XB6(X = Ca, Sr, and Ba).
Investigation on the structure–activity relationship of BaO promoting Pd/CeO2–ZrO2 catalysts for CO, HC and NOx conversions
Authors: Lin Jiansong , Yang Linyan , Wang Ting , Zhou Renxian
Published: February 2017

The reasons for the variation in catalytic activity of BaO promoting Pd/CeO2–ZrO2 catalysts prepared via different methods are revealed.
Ethoxy and silsesquioxane derivatives of antimony as dopant precursors: unravelling the structure and thermal stability of surface species on SiO2
Authors: Alphazan T. , Florian P. , Thieuleux C.
Published: February 2017

We report here the controlled preparation of SiO2 supported Sb-(mono)layers and their thorough characterization (in situ IR, solid-state NMR, elemental analyses) for the non-destructive Sb-doping of semiconductors.
Effect of composition and coating on the interparticle interactions and magnetic hardness of MFe2O4 (M = Fe, Co, Zn) nanoparticles
Authors: Virumbrales-del Olmo M. , Delgado-Cabello A. , Andrada-Chacón A. , Sánchez-Benítez J. , Urones-Garrote E. , Blanco-Gutiérrez V. , Torralvo M. J. , Sáez-Puche R.
Published: February 2017

Magnetic measurements and Raman spectroscopy of CoFe2O4 particles of 4.4 nm mean size are shown as an illustration.
Prediction of thermodynamically stable Li–B compounds at ambient pressure
Authors: Wang Dian-Hui , Zhou Huai-Ying , Hu Chao-Hao , Zhong Yan , Oganov Artem R. , Rao Guang-Hui
Published: February 2017

To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.
The production of doubly charged sample ions by “charge transfer and ionization” (CTI) in analytical GD-MS
Authors: Mushtaq Sohail , Steers Edward B. M. , Barnhart DeAnn , Churchill Glyn , Kasik Martin , Richter Silke , Pfeifer Jens , Putyera Karol
Published: February 2017

Charge transfer and ionization, producing high concentrations of doubly ionized ions, is identified for the first time in analytical GD-MS.
VxOy@C catalyst prepared from biomass for hydroxylation of benzene to phenol with molecular oxygen
Authors: Wang Weitao , Shi Leilei , Li Na , Ma Yangmin
Published: February 2017

The selectivity of phenol for the hydroxylation of benzene was found to be related to the adsorption of phenol on the VxOy@C catalyst.
Influence of defects and dopants on the photovoltaic performance of Bi2S3: first-principles insights
Authors: Han Dan , Du Mao-Hua , Dai Chen-Min , Sun Deyan , Chen Shiyou
Published: February 2017

First-principles calculations show that the photovoltaic efficiency of solar cells using Bi2S3 as the light absorber is intrinsically limited by its point defects, while Cu, Br and Cl doped Bi2S3 may be an ideal n-type electron acceptor or counter electrode material.
Synthesis and characterization of perfluorinated phenyl-substituted Ir(iii) complex for pure green emission
Authors: Kim Myeong-Jong , Yoo Seung-Jun , Hwang Jaeyoung , Park Sung-Jin , Kang Jae-Wook , Kim Yun-Hi , Kim Jang-Joo , Kwon Soon-Ki
Published: February 2017

A new deep green-emitting material, a 3,5-bis(trifluoromethyl)phenylene-substituted iridium(iii) complex, fac-tris[2-(3′,5′-bis(trifluoromethyl)biphenyl-3-yl)pyridine]iridium (Ir(mtfppy)3), was synthesized.
Strong direct exchange coupling and single-molecule magnetism in indigo-bridged lanthanide dimers
Authors: Guo Fu-Sheng , Layfield Richard A.
Published: February 2017

The first lanthanide–indigo complexes are described, including a dysprosium single-molecule magnet and one of the strongest exchange coupling constants measured in a gadolinium compound.
SiS nanosheets as a promising anode material for Li-ion batteries: a computational study
Authors: Kong Qingquan , Feng Wei , Wang Qingyuan , Gan Li-Yong , Sun Chenghua
Published: February 2017

Two-dimensional Pma2-SiS monolayer has been predicted to show promising Li-storage properties.
Insights into the enhanced CeN triple bond in the HCeN molecule
Authors: Pu Zhen , Yu Wenjie , Roy Soumendra K. , Li Chaoyang , Ao Bingyun , Liu Tianwei , Shuai Maobing , Wang Xuefeng
Published: February 2017

Herein, an experimental study of the vibrational spectra of HCeN was carried out in solid argon, followed by theoretical investigations of molecular structures and the nature of CeN bond.
Partnering dispersion corrections with modern parameter-free double-hybrid density functionals
Authors: Sancho-García J. C. , Brémond É. , Savarese M. , Pérez-Jiménez A. J. , Adamo C.
Published: February 2017

The PBE-QIDH and SOS1-PBE-QIDH double-hybrid density functionals are merged with a pair of dispersion corrections, namely the pairwise additive D3(BJ) and the non-local correlation functional VV10, leading to the corresponding dispersion-corrected models.
Binuclear chromium carbonyl complexes of methylaminobis(difluorophosphine): metal–metal bonds versus four-electron donor bridging carbonyl groups
Authors: Miao Huijuan , Zhang Xiuhui , Bai Yang , Li Qian-shu , King R. Bruce
Published: February 2017

[MeN(PF2)2]mCr2(CO)n(m= 1,n= 10, 9, 8;m= 2,n= 8, 7, 6;m= 3,n= 6, 5, 4) have been studied theoretically. Low-energy structures with four-electron donor groups and split ligands are found.
Value-additive utilization of agro-biomass: preparation of cellulose triacetate directly from rice straw as well as other cellulosic materials
Authors: Sharma Amita , Giri Santosh Kumar , Kartha K. P. Ravindranathan , Sangwan Rajender S.
Published: February 2017

An efficient environmentally benign single-step procedure for the preparation of cellulose triacetate from cellulosics, including rice straw agro-biomass, is described.
A novel fluorescent sensor based on sulfur and nitrogen co-doped carbon dots with excellent stability for selective detection of doxycycline in raw milk
Authors: Song Jinping , Li Jing , Guo Ziying , Liu Wen , Ma Qi , Feng Feng , Dong Chuan
Published: February 2017

Sulfur and nitrogen co-doped carbon dots obtained from casein exhibited excellent sensitivity and selectivity for the detection of doxycycline.
Savoir analyser le morphotype parodontal pour minimiser les risques de récessions parodontales
Authors: Jalladaud Mathilde , Lahmi Mike , Lallam Corinne
Published: February 2017

Introduction :Le morphotype parodontal est un élément principal à considérer au cours des thérapeutiques chirurgicales, implantaires, prothétiques, restauratrices et également orthodontiques. Lorsqu’il s’avère fragile, les conséquences cliniques peuvent être rapides, sévères et inquiétantes pour les patients.Matériels et méthodes :Afin de minimiser les risques, une bonne connaissance des différents morphotypes mais également des moyens de les évaluer cliniquement présente un enjeu majeur. Les auteurs de cet article détaillent ces différents points. Ces facteurs sont à réévaluer régulièrement car le morphotype est susceptible de varier tout au long du traitement.Résultats :Déceler, puis contrôler les facteurs de risque muco-gingivaux permet d’adopter la bonne attitude clinique pour prévenir l’apparition de récessions secondaires ou autres pathologies gingivales.
Evaluation of the p16 and Ki-67 Biomarkers as Predictors of the Recurrence of Premalignant Cervical Cancer Lesions after LEEP Conization
Authors: Leite Paulo Macêdo de Oliveira , Tafuri Luciene , Costa Maria Zélia de Oliveira , Lima Maria Inês de Miranda , Simões Renata Toscano
Published: February 2017

Objective To evaluate the expressions of biomarkers p16 and Ki-67 in low-grade (LG) or high-grade (HG) lesions, and to relate them to risk factors and the recurrence of these lesions.

Methods A retrospective case-control study of 86 patients with LG and HG lesions who underwent a loop electrosurgical excision procedure (LEEP) between 1999 and 2004. The control group was composed of 69 women with no recurrence, and the study group, of 17 patients with recurrence. All patients were followed-up over a two-year period after surgery, and screened every six months, including cytology and colposcopy. Biopsy samples collected from LEEP were submitted to immunohistochemical analysis for p16 and Ki-67. The statistical analysis was performed using the Statistical Package for the Social Sciences software (SPSS, IBM-SPSS, Inc., Chicago, IL, US), with a significant p ​​< 0.05.

Results The biomarkers p16 and Ki-67, separately or combined, showed no relation to recurrence on the total analysis. However, evaluating specifically HG lesions, the positive expression (2+ and 3+) of p16/Ki-67 was associated with recurrence (0.010). In addition, p16 isolated was also more expressive in HG lesions (2+ and 3 + , p = 0.018), but it was unrelated to recurrence.

Conclusion Proteins p16 and Ki-67, both isolated and combined, are not reliable primary markers for the recurrence of cervical lesions in the majority of LG lesions. However, analyzing only the group with prior diagnosis of HG lesions, the expressions of p16 and of p16/Ki-67 were associated with recurrence, and they may be useful in monitoring these cases.
Transport mirages in single-molecule devices
Authors: Gaudenzi R. , Misiorny M. , Burzurí E. , Wegewijs M. R. , van der Zant H. S. J.
Published: February 2017

Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic, and optical properties. At the single-molecule level, two major complementary ways to explore these properties are molecular quantum-dot structures and scanning probes. This article outlines comprehensive principles of electron-transport spectroscopy relevant to both these approaches and presents a new, high-resolution experiment on a high-spin single-molecule junction exemplifying these principles. Such spectroscopy plays a key role in further advancing our understanding of molecular and atomic systems, in particular, the relaxation of their spin. In this joint experimental and theoretical analysis, particular focus is put on the crossover between the resonant regime [single-electron tunneling] and the off-resonant regime [inelastic electron (co)tunneling spectroscopy (IETS)]. We show that the interplay of these two processes leads to unexpected mirages of resonances not captured by either of the two pictures alone. Although this turns out to be important in a large fraction of the possible regimes of level positions and bias voltages, it has been given little attention in molecular transport studies. Combined with nonequilibrium IETS—four-electron pump-probe excitations—these mirages provide crucial information on the relaxation of spin excitations. Our encompassing physical picture is supported by a master-equation approach that goes beyond weak coupling. The present work encourages the development of a broader connection between the fields of molecular quantum-dot and scanning probe spectroscopy.
Non-uniform dependence on initial data for the two-component Novikov system
Authors: Wang Haiquan , Fu Ying
Published: February 2017

Considered herein is the initial value problem for the two-component Novikov system. It is shown that the solution map of this problem is not uniformly continuous in Sobolev spaces Hs(ℝ)×Hs−1(ℝ) for s>5/2 on the line. Based on the well-posedness result and the lifespan for this problem, the method of approximate solutions is utilized.
The escape problem for mortal walkers
Authors: Grebenkov D. S. , Rupprecht J.-F.
Published: February 2017

We introduce and investigate the escape problem for random walkers that may eventually die, decay, bleach, or lose activity during their diffusion towards an escape or reactive region on the boundary of a confining domain. In the case of a first-order kinetics (i.e., exponentially distributed lifetimes), we study the effect of the associated death rate onto the survival probability, the exit probability, and the mean first passage time. We derive the upper and lower bounds and some approximations for these quantities. We reveal three asymptotic regimes of small, intermediate, and large death rates. General estimates and asymptotics are compared to several explicit solutions for simple domains and to numerical simulations. These results allow one to account for stochastic photobleaching of fluorescent tracers in bio-imaging, degradation of mRNA molecules in genetic translation mechanisms, or high mortality rates of spermatozoa in the fertilization process. Our findings provide a mathematical ground for optimizing storage containers and materials to reduce the risk of leakage of dangerous chemicals or nuclear wastes.
Tortuosity correction of Kozeny’s hydraulic diameter of a porous medium
Authors: Shin C.
Published: February 2017

The hydraulic diameter of a porous medium is the most important characteristic parameter governing porous flow aspects. Kozeny’s hydraulic diameter has been used as the representative definition ever since he proposed it in 1927. However, it seems likely that this definition does not perfectly reflect the porous flow features even if the geometric relations of porous media are reasonably considered. Here we reviewed its definition by introducing Darcy’s friction flow relation, and discovered that the term “tortuosity” should be included in the definition to more accurately characterize porous flows. Thus, the definition of “Tortuous Hydraulic Diameter (THD),” which corrects Kozeny’s hydraulic diameter using tortuosity, is newly presented. Moreover, computational fluid dynamics simulations were performed to check the validity and applicability of the THD approach. As a result, it is seen that the THD demonstrates very low errors, with an average of 1.67%, whereas Kozeny’s definition has relatively large errors, with an average of 12.8%. Accordingly, it is confirmed that the THD relation is the more accurate hydraulic diameter definition for a porous medium. Ultimately, the corrected definition can contribute to more reliable determinations of the other characteristic parameters and more reasonable porous flow analyses.
Perspective: Is there a hysteresis during reactive High Power Impulse Magnetron Sputtering (R-HiPIMS)?
Authors: Strijckmans K. , Moens F. , Depla D.
Published: February 2017

This paper discusses a few mechanisms that can assist to answer the title question. The initial approach is to use an established model for DC magnetron sputter deposition, i.e., RSD2013. Based on this model, the impact on the hysteresis behaviour of some typical HiPIMS conditions is investigated. From this first study, it becomes clear that the probability to observe hysteresis is much lower as compared to DC magnetron sputtering. The high current pulses cannot explain the hysteresis reduction. Total pressure and material choice make the abrupt changes less pronounced, but the implantation of ionized metal atoms that return to the target seems to be the major cause. To further substantiate these results, the analytical reactive sputtering model is coupled with a published global plasma model. The effect of metal ion implantation is confirmed. Another suggested mechanism, i.e., gas rarefaction, can be ruled out to explain the hysteresis reduction. But perhaps the major conclusion is that at present, there are too little experimental data available to make fully sound conclusions.
Deconvolution imaging of weak reflective pipe defects using guided-wave signals captured by a scanning receiver
Authors: Sun Zeqing , Sun Anyu , Ju Bing-Feng
Published: February 2017

Guided-wave echoes from weak reflective pipe defects are usually interfered by coherent noise and difficult to interpret. In this paper, a deconvolution imaging method is proposed to reconstruct defect images from synthetically focused guided-wave signals, with enhanced axial resolution. A compact transducer, circumferentially scanning around the pipe, is used to receive guided-wave echoes from discontinuities at a distance. This method achieves a higher circumferential sampling density than arrayed transducers—up to 72 sampling spots per lap for a pipe with a diameter of 180 mm. A noise suppression technique is used to enhance the signal-to-noise ratio. The enhancement in both signal-to-noise ratio and axial resolution of the method is experimentally validated by the detection of two kinds of artificial defects: a pitting defect of 5 mm in diameter and 0.9 mm in maximum depth, and iron pieces attached to the pipe surface. A reconstructed image of the pitting defect is obtained with a 5.87 dB signal-to-noise ratio. It is revealed that a high circumferential sampling density is important for the enhancement of the inspection sensitivity, by comparing the images reconstructed with different down-sampling ratios. A modified full width at half maximum is used as the criterion to evaluate the circumferential extent of the region where iron pieces are attached, which is applicable for defects with inhomogeneous reflection intensity.
Effects of Fe substitution on B3-B1 phase transition and structural, vibrational, and electronic properties of ZnS from DFT calculations
Authors: Das Pratik Kr. , Mandal Nibir , Arya A.
Published: February 2017

Naturally occurring zinc sulfide (ZnS) contains a substantial amount of iron (Fe) in its crystal structure. This study explores the possible effects of such Fe impurity on the physical properties of its two phases: B3 and B1, crystallizing in a cubic system with zinc blend (ZB, space group: F-43m) and rock salt (RS, space group: Fm-3m) structures. We have performed ab-initio calculations within density functional theory (DFT) to determine the equilibrium volumes of B3- and B1-ZnS phases, doped with Fe in varying concentrations (0% to 25%), and their corresponding lattice structures. Using the enthalpy cross-over, we determine the pressure-dependent B3 to B1 transition as a function of Fe concentration. Our DFT calculations suggest an inverse relation of the transition pressure with Fe content. For pure ZnS, the transition occurs at 17 GPa, which drops to ∼12 GPa for 25% Fe. This study also provides a first-hand analysis of the elastic constants (C11, C12, and C44) to show the effects of Fe impurity on the mechanical properties of ZnS phases. Their values generally drop due to Fe and the differences widen with increasing pressure. Fe causes large softening of C44, especially for the B1 phase. We have also performed phonon calculations to characterize the vibrational properties and explain the pressure dependent structural instability of the B3- ZnS. Finally, our calculations of the electronic structures show a transition of semi-conductor to conductor behavior of ZnS with incorporation of Fe impurity.
Clustering/anticlustering effects on the GeSi Raman spectra at moderate (Ge,Si) contents: Percolation scheme vs. ab initio calculations
Authors: Torres V. J. B. , Hajj Hussein R. , Pagès O. , Rayson M. J.
Published: February 2017

We test a presumed ability behind the phenomenological percolation scheme used for the basic description of the multi-mode Raman spectra of mixed crystals at one dimension along the linear chain approximation, to determine, via the Raman intensities, the nature of the atom substitution, as to whether this is random or due to local clustering/anticlustering. For doing so, we focus on the model percolation-type GeySi1−y system characterized by six oscillators {1×(Ge−Ge),3×(Ge−Si),2×(Si−Si)} and place the study around the critical compositions y ∼ (0.16, 0.71, and 0.84) corresponding to nearly matching of intensities between the like Raman modes from a given multiplet (Ge−Si triplet or Si−Si doublet). The interplay between the GeySi1−y Raman intensities predicted by the percolation scheme depending on a suitable order parameter κ of local clustering/anticlustering is found to be consistent with ab initio calculations of the GeySi1−y Raman spectra done with the Ab Initio Modeling PROgram code using large (64-, 216-, and 512-atoms) disordered cubic supercells matching the required (y,κ) values. The actual “percolation vs. ab initio” comparative insight at moderate/dilute-(Ge,Si) limits, with an emphasis on the κ-induced intra-bond transfer of oscillator strength, extends a pioneering one earlier achieved at an intermediate composition (y ∼ 0.50) by using small (32-atom) supercells [O. Pagès et al., J. Appl. Phys. 114, 033513 (2013)], mainly concerned with the inter-bond transfer of oscillator strength, providing altogether a complete picture.
All-optical quantum simulator of qubit noisy channels
Authors: Cialdi Simone , Rossi Matteo A. C. , Benedetti Claudia , Vacchini Bassano , Tamascelli Dario , Olivares Stefano , Paris Matteo G. A.
Published: February 2017

We suggest and demonstrate an all-optical quantum simulator for single-qubit noisy channels originating from the interaction with a fluctuating field. The simulator employs the polarization degree of freedom of a single photon and exploits its spectral components to average over the realizations of the stochastic dynamics. As a proof of principle, we run simulations of dephasing channels driven either by Gaussian (Ornstein-Uhlenbeck) or non-Gaussian (random telegraph) stochastic processes.
Semi-polar (11-22) AlGaN on overgrown GaN on micro-rod templates: Simultaneous management of crystal quality improvement and cracking issue
Authors: Li Z. , Jiu L. , Gong Y. , Wang L. , Zhang Y. , Bai J. , Wang T.
Published: February 2017

Thick and crack-free semi-polar (11-22) AlGaN layers with various high Al compositions have been achieved by means of growth on the top of nearly but not yet fully coalesced GaN overgrown on micro-rod templates. The range of the Al composition of up to 55.7% was achieved, corresponding to an emission wavelength of up to 270 nm characterised by photoluminescence at room temperature. X-ray diffraction (XRD) measurements show greatly improved crystal quality as a result of lateral overgrowth compared to the AlGaN counterparts on standard planar substrates. The full width at half maximums of the XRD rocking curves measured along the [1-100]/[11-2-3] directions (the two typical orientations for characterizing the crystal quality of (11-22) AlGaN) are 0.2923°/0.2006° for 37.8% Al and 0.3825°/0.2064° for 55.7% Al, respectively, which have never been achieved previously. Our calculation based on reciprocal space mapping measurements has demonstrated significant strain relaxation in the AlGaN as a result of utilising the non-coalesced GaN underneath, contributing to the elimination of any cracks. The results presented have demonstrated that our overgrowth technique can effectively manage strain and improve crystal quality simultaneously.