bluuebunny/crossref_metadata_2025 huggingface dataset:
Distribution of segmental foot kinematics in patients with degenerative joint disease of the ankle
Authors: Canseco Karl , Kruger Karen M. , Fritz Jessica M. , Konop Katherine A. , Tarima Sergey , Marks Richard M. , Harris Gerald F.
Published: November 2017

Degenerative joint disease (DJD) of the ankle is a debilitating chronic disease associated with severe pain and dysfunction resulting in antalgic gait alteration. Little information is available about segmental foot and ankle motion distribution during gait in ankle osteoarthritis. The aim of the current study was to dynamically characterize segmental foot and ankle kinematics of patients with severe ankle arthrosis requiring total ankle replacement. This was a prospective study involving 36 (19 M, 17 F) adult patients with a clinical diagnosis of ankle arthrosis (“DJD” group) and 36 (23 M, 13 F) healthy subjects (“Control” group). Motion data were collected at 120 Hz using a 3‐D motion camera system at self‐selected speed along a 6‐m walkway and processed using the Milwaukee Foot Model (MFM). The SF‐36 Health Survey and Orthopaedic Foot and Ankle Society (AOFAS) ankle‐hindfoot scale were administered to evaluate functional levels. Findings include decreases in walking speed, cadence, stride length and swing phase, and reduced outcomes scores (SF‐36 and AOFAS). Multisegemental motion in patients with ankle DJD demonstrates significant changes in foot mechanics characterized by altered segment kinematics and significant reduction in dynamic ROM at the tibia, hindfoot, forefoot, and hallux when compared to controls. The results demonstrate decreased temporal‐spatial parameters and low outcomes scores indicative of functional limitations. Statement of clinical significance: Altered segment kinematics and reduced overall range of motion demonstrate how a single joint pathology affects kinematic distribution in the other segments of the foot and ankle and alters patients’ overall gait. © 2017 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 36:1739–1746, 2018.
Effects of lateral‐offset sole shoes on knee adduction moment in women with medial compartment knee osteoarthritis
Authors: Jang Woo Young , Jung Hae Woon , Choi Gi Won , Lee Hyun Min , Park Hae Soo , Lee Soon Hyuck
Published: November 2017

This study aimed to determine the impact of wearing a lateral‐offset sole shoe (LOSS) on knee adduction moment (KAM) in patients with medial knee osteoarthritis (OA). From December 2012 to November 2016, patients with medial knee OA were recruited. Ninety‐three knees (50 left, 43 right) of 93 female patients were analyzed. The first peak KAMs were measured with patients (i) walking barefoot; (ii) walking in conventional shoes; and (iii) walking in LOSSs. The patients had grade 1 (n = 19), grade 2 (n = 49), grade 3 (n = 20), and grade 4 (n = 5) knee OA. First peak KAMs differed significantly in all three conditions (p = 0.031). In the post hoc analysis, first peak KAMs were significantly lower during LOSS walking than during conventional shoe walking (p = 0.001), but there were no differences in peak KAMs between barefoot and LOSS walking (p = 0.784). In the subgroup analysis, patients with grades 2 and 3 OA showed significantly lower first peak KAMs during LOSS walking than during conventional shoe walking (p = 0.029 and p = 0.011, respectively). Both the peak eversion ankle angle and moment of barefoot walking showed a significant increase compared with LOSS and conventional shoe walking, while there was no significant difference between LOSS and conventional shoe walking (p = 0.612 and p = 0.197, respectively). Our results suggest that LOSS wearing caused significant KAM reductions compared with conventional shoe wearing. Since LOSS wearing does not cause changes in the peak eversion ankle angle and moment during the load response, it may be an effective method to reduce the KAM in women with knee OA. © 2017 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 36:1694–1700, 2018.
Probing the shear and layer breathing modes in multilayer graphene by Raman spectroscopy
Authors: Lin Miao‐Ling , Wu Jiang‐Bin , Liu Xue‐Lu , Tan Ping‐Heng
Published: November 2017

The measurements of interlayer vibrations in multilayer graphene (MLG) have triggered a huge effort to understand phonons, electron–electron, electron–phonon, magneto–phonon interactions and the effect of layer number, stacking sequences, and layer orientations on the Raman spectroscopy of MLG. Here, we provide a review on the optical probe of interlayer vibrations, comprising the shear (C) and layer breathing (LB) modes. At first, we discuss different symmetries of MLGs in AB, ABC, and twisted stacking with an example of trilayer graphene, which dramatically influence the observations of interlayer vibrations. Then a brief description about the physical origins of the C and LB modes is introduced. Finally, two ways are elucidated to probe the interlayer modes in detail. The C and LB modes can be directly probed in the ultralow‐wavenumber Raman spectroscopy with special configurations, as depicted by the Raman spectra in MLG with diverse stacking orders. On the other hand, the LB modes can also be derived from the two‐phonon overtones in doubly resonant Raman spectra. These approaches can be extended to the other two‐dimensional layered materials, which pave the way to measure the interlayer coupling from experiments and thus greatly benefit the future research studies on their fundamental physics and potential applications. Copyright © 2017 JohnWiley & Sons, Ltd.
Heavy metal contamination, microbiological spoilage and biogenic amine content in sushi available on the Polish market
Authors: Kulawik Piotr , Dordevic Dani , Gambuś Florian , Szczurowska Katarzyna , Zając Marzena
Published: November 2017

BACKGROUND

The present study determined the heavy metal contamination (mercury, cadmium, lead, arsenic and nickel) of nori, restaurant‐served sushi and ready‐to‐eat sushi meals available via retail chains. Moreover, both microbiological load and biogenic amine content in ready‐to‐eat sushi meals were analysed.

RESULTS

All of the nori samples contained high levels of Cd (2.122 mg kg–1), Ni (0.715 mg kg–1), As (34.56 mg kg–1) and Pb (0.659 mg kg–1). The studied sushi samples contained high levels of Ni and Pb, reaching 0.194 and 0.142 mg kg–1 wet weight, respectively, being potentially hazardous to women during pregnancy and lactation and small children. None of the studied samples contained high levels of Hg. Overall, 37% of ready‐to‐eat sushi meals exceeded a microbiological load of 106 cfu g–1. However, biogenic amine content in all of the samples was low, with a highest histamine content of 2.05 mg kg–1.

CONCLUSION

Sushi is not the source of high levels of biogenic amines even with high microbiological loads. Nevertheless, the high microbiological loads at the end of the shelf‐life indicate that some processors might have problems with the distribution chain or implement a poor hygienic regime. Moreover as a result of possible risk associated with heavy metal contamination, the present study highlights the need to establish new regulations regarding the contamination of nori and sushi. © 2017 Society of Chemical Industry
Determination of multiple antibiotics in leafy vegetables using QuEChERS–UHPLC–MS/MS
Authors: Yu Xiaolu , Liu Hang , Pu Chengjun , Chen Junhao , Sun Ying , Hu Lin
Published: November 2017

A modified quick, easy, cheap, effective, rugged, and safe method was established for simultaneous extraction and cleanup of multiple antibiotics in leafy vegetables, and ultra‐high performance liquid chromatography with tandem mass spectrometry was used for analysis. Antibiotics in leafy vegetables were extracted with citric acid/sodium citrate in mixed solvents consisting of acetonitrile/methanol (85:15, v/v) from 10 g of vegetables. Octadecylsilyl and graphitized carbon black were used as dispersant adsorbents. This method was able to effectively extract all of the target antibiotics from leafy vegetables. The average recoveries of 20 antibiotics ranged from 57 to 91%. The limits of detection were 0.33–2.92 μg/kg. The developed method subsequently demonstrated its selectivity, sensitivity, and reliability for detecting multiple antibiotics in 15 samples. Antibiotic residues in vegetables have attracted great concern with respect to human health. It is recommended that standards should be established for antibiotic residues in vegetables to ensure food safety.
Negative Posttrauma Cognitions Mediate the Association Between Morally Injurious Events and Trauma‐Related Psychopathology in Treatment‐Seeking Veterans
Authors: Held Philip , Klassen Brian J. , Zou Denise S. , Schroedter Blake S. , Karnik Niranjan S. , Pollack Mark H. , Zalta Alyson K.
Published: November 2017

Exposure to potentially morally injurious events has been shown to be associated with posttraumatic stress disorder (PTSD) and depression symptoms in military personnel. Few studies have examined factors that help to explain how potentially morally injurious events may contribute to the development of trauma‐related psychopathology. Negative posttrauma cognitions are thought to play a role in the etiology of PTSD and depression following trauma; however, it is unclear whether more global beliefs about the self, others, and world play a role in the development of PTSD and depression due to morally injurious events. Using structural equation modeling, we tested whether morally injurious experiences were indirectly related to trauma‐related psychopathology (PTSD and depression) through negative posttrauma cognitions in a sample of veterans seeking treatment for PTSD. An indirect effects only model best fit the data and showed that morally injurious experiences, specifically perceived transgressions by oneself and perceived betrayal, were indirectly associated with trauma‐related psychopathology through negative posttrauma cognitions, β = .17; 95% CI [.04, .31] and β = .25; 95% CI [.11, .41], respectively. Our findings suggest that negative posttrauma cognitions may be an important mechanism linking exposure to morally injurious events and trauma‐related psychopathology.
Evidence for regional nitrogen stress on chlorophyll a in lakes across large landscape and climate gradients
Authors: Filstrup Christopher T. , Wagner Tyler , Oliver Samantha K. , Stow Craig A. , Webster Katherine E. , Stanley Emily H. , Downing John A.
Published: November 2017

Nitrogen (N) and phosphorus (P) commonly stimulate phytoplankton production in lakes, but recent observations from lakes from an agricultural region suggest that nitrate may have a subsidy‐stress effect on chlorophyll a (Chl a). It is unclear, however, how generalizable this effect might be. Here, we analyzed a large water quality dataset of 2385 lakes spanning 60 regions across 17 states in the Northeastern and Midwestern U.S. to determine if N subsidy‐stress effects on phytoplankton are common and to identify regional landscape characteristics promoting N stress effects in lakes. We used a Bayesian hierarchical modeling framework to test our hypothesis that Chl a–total N (TN) threshold relationships would be common across the central agricultural region of the U.S. (“the Corn Belt”), where lake N and P concentrations are high. Data aggregated across all regions indicated that high TN concentrations had a negative effect on Chl a in lakes with concurrent high total P. This large‐scale pattern was driven by relationships within only a subset of regions, however. Eight regions were identified as having Chl a–TN threshold relationships, but only two of these regions located within the Corn Belt clearly demonstrated this subsidy‐stress relationship. N stress effects were not consistent across other intense agricultural regions, as we hypothesized. These findings suggest that interactions among regional land use and land cover, climate, and hydrogeology may be important in determining the synergistic conditions leading to N subsidy‐stress effects on lake phytoplankton.
Contrasting patterns of freshwater microbial metabolic potentials and functional gene interactions between an acidic mining lake and a weakly alkaline lake
Authors: Ren Lijuan , Song Xingyu , Jeppesen Erik , Xing Peng , Liboriussen Lone , Xu Xiangrong , Wu Qinglong L.
Published: November 2017

Acidic coal mining lakes (AMLs) are characterized by low pH, low biodiversity, and high concentrations of sulfate and metals. However, to date, knowledge is inadequate on the involvement of the aquatic microbial functions in biogeochemical processes of an AML. Here, we use a natural weakly alkaline lake (WAL) as a reference to investigate the functional gene structure of microbial communities in the aerobic surface waters of an AML by using a metagenomic approach with GeoChip‐based functional gene arrays (GeoChip 5.0). We found significant differences in the compositions of the microbial functional genes between the two lake types. The AML had significantly lower gene diversity than the WAL, and the functional genes detected in the AML were almost a subset of those in the WAL. We also found significant differences in the microbial metabolic potentials between the two lake types. In the AML, the microbial communities had higher functional capacities in phosphorus‐utilization, sulfur oxidation, and metal‐detoxification and had lower metabolic potentials of carbon and nitrogen fixation, and the degradation of starch, hemicellulose, cellulose, chitin, and lignin than those in the WAL. By performing null model and network analyses, we observed stronger deterministic effects of the functional gene assemblages and greater clustering among the co‐occurring functional genes in the AML than those in the WAL. Altogether, we demonstrated contrasting patterns of freshwater microbial metabolic potentials and functional gene interactions between an AML and a WAL, which may advance the understanding of microbial functional response to acidification in freshwater lakes.
Development of Predictive QSAR Models of 4‐Thiazolidinones Antitrypanosomal Activity Using Modern Machine Learning Algorithms
Authors: Kryshchyshyn Anna , Devinyak Oleg , Kaminskyy Danylo , Grellier Philippe , Lesyk Roman
Published: November 2017

This paper presents novel QSAR models for the prediction of antitrypanosomal activity among thiazolidines and related heterocycles. The performance of four machine learning algorithms: Random Forest regression, Stochastic gradient boosting, Multivariate adaptive regression splines and Gaussian processes regression have been studied in order to reach better levels of predictivity. The results for Random Forest and Gaussian processes regression are comparable and outperform other studied methods. The preliminary descriptor selection with Boruta method improved the outcome of machine learning methods. The two novel QSAR‐models developed with Random Forest and Gaussian processes regression algorithms have good predictive ability, which was proved by the external evaluation of the test set with corresponding Q2ext=0.812 and Q2ext=0.830. The obtained models can be used further for in silico screening of virtual libraries in the same chemical domain in order to find new antitrypanosomal agents. Thorough analysis of descriptors influence in the QSAR models and interpretation of their chemical meaning allows to highlight a number of structure‐activity relationships. The presence of phenyl rings with electron‐withdrawing atoms or groups in para‐position, increased number of aromatic rings, high branching but short chains, high HOMO energy, and the introduction of 1‐substituted 2‐indolyl fragment into the molecular structure have been recognized as trypanocidal activity prerequisites.
Comparative efficacy and tolerability of solifenacin 5 mg/day versus other oral antimuscarinic agents in overactive bladder: A systematic literature review and network meta‐analysis
Authors: Nazir Jameel , Kelleher Con , Aballéa Samuel , Maman Khaled , Hakimi Zalmai , Mankowski Colette , Odeyemi Isaac
Published: November 2017

Aims

To compare efficacy and tolerability of solifenacin 5 mg/day versus other oral antimuscarinic agents for the treatment of overactive bladder (OAB).

Methods

Literature searches of MEDLINE, Embase, and the Cochrane Library were undertaken to identify randomized controlled trials in OAB (2000‐2015) for antimuscarinic agents. A network meta‐analysis (NMA) was performed to estimate efficacy and tolerability outcomes for solifenacin 5 mg/day relative to other antimuscarinics.

Results

The NMA included 53 eligible trials (published, n = 48; unpublished on search date, n = 5). Solifenacin 5 mg/day was significantly more effective than tolterodine 4 mg/day for reducing incontinence and urgency urinary incontinence (UUI) episodes, but significantly less effective than solifenacin 10 mg/day for micturition; no other statistically significant differences were noted for efficacy. Solifenacin 5 mg/day had a statistically significant lower risk of dry mouth compared with darifenacin 15 mg/day, fesoterodine 8 mg/day, oxybutynin extended‐release 10 mg/day, oxybutynin immediate‐release (IR) 9‐15 mg/day, tolterodine IR 4 mg/day, propiverine 20 mg/day, and solifenacin 10 mg/day. There were no significant differences between solifenacin 5 mg/day and other antimuscarinics for risk of blurred vision, or for 11 of 17 active comparators for risk of constipation.

Conclusions

This NMA suggests that the efficacy of solifenacin 5 mg/day is at least similar to other common antimuscarinics across the spectrum of OAB symptoms analyzed, and is more effective than tolterodine 4 mg/day in reducing incontinence and UUI episodes. Solifenacin 5 mg/day has a lower risk of dry mouth compared with several agents.
Urodynamic measurements reflect physiological bladder function in rats
Authors: Schneider Marc P. , Sartori Andrea M. , Tampé Juliane , Moors Selina , Engmann Anne K. , Ineichen Benjamin V. , Hofer Anna‐Sophie , Schwab Martin E. , Kessler Thomas M.
Published: November 2017

Aims

Our objective was to investigate and compare bladder function in rats assessed by metabolic cage and by urodynamic measurements in fully awake animals.

Methods

Bladder function of female Lewis rats was investigated in naïve animals by metabolic cage at baseline, 14‐16 days after bladder catheter and external urethral sphincter electromyography electrode implantation in fully awake animals by urodynamics, and again by metabolic cage.

Results

Investigating the same animals (n = 8), voided volume, average flow, and duration of voiding were similar (P > 0.05) in naïve animals measured by metabolic cage and after catheter implantation by urodynamic measurements and by metabolic cage. In naïve animals measured by metabolic cage, voided volumes were significantly different in the light (resting phase) versus the dark (active phase) part of the 24 h cycle (mean difference 0.14 mL, 21%, P = 0.004, n = 27).

Conclusions

Lower urinary tract function assessed by metabolic cage or by urodynamic meaurements in fully awake rats was indistinguishable. Thus, catheter implantation did not significantly change physiological bladder function. This shows that urodynamic measurements in awake animals are an appropriate approach to study lower urinary tract function in health and disease in animal models, directly paralleling the human diagnostic procedures.
Comparative Analyses of Data Independent Acquisition Mass Spectrometric Approaches: DIA, WiSIM‐DIA, and Untargeted DIA
Authors: Koopmans Frank , Ho Jenny T. C. , Smit August B. , Li Ka Wan
Published: November 2017

Data‐independent acquisition (DIA) is an emerging technology for quantitative proteomics. Current DIA focusses on the identification and quantitation of fragment ions that are generated from multiple peptides contained in the same selection window of several to tens of m/z. An alternative approach is WiSIM‐DIA, which combines conventional DIA with wide‐SIM (wide selected‐ion monitoring) windows to partition the precursor m/z space to produce high‐quality precursor ion chromatograms. However, WiSIM‐DIA has been underexplored; it remains unclear if it is a viable alternative to DIA. We demonstrate that WiSIM‐DIA quantified more than 24 000 unique peptides over five orders of magnitude in a single 2 h analysis of a neuronal synapse‐enriched fraction, compared to 31 000 in DIA. There is a strong correlation between abundance values of peptides quantified in both the DIA and WiSIM‐DIA datasets. Interestingly, the S/N ratio of these peptides is not correlated. We further show that peptide identification directly from DIA spectra identified >2000 proteins, which included unique peptides not found in spectral libraries generated by DDA.
Utilizing thiol–ene chemistry for crosslinked nickel cation‐based anion exchange membranes
Authors: Kwasny Michael T. , Zhu Liang , Hickner Michael A. , Tew Gregory N.
Published: November 2017

Metal cation‐based anion exchange membranes (AEMs) are a unique class of materials that have shown potential to be highly stable AEMs with competitive conductivities. Here, we expand upon previous work to report the synthesis of crosslinked nickel cation‐based AEMs formed using the thiol–ene reaction. These thiol–ene‐based samples were first characterized for their morphology, both with and without nickel cations, where the nickel‐containing membranes demonstrated a disordered scattering peak characteristic of ionic clusters. The samples were then characterized for their water uptake, chemical and mechanical stability, and conductivity. They showed a combination of high water content and extreme brittleness, which also resulted in fairly low conductivity. The brittleness resulted from large water swelling as well as the need for each nickel cation to act as a crosslinker, necessary with the current nickel‐coordination chemistry. Therefore, increasing the ion exchange capacity (IEC) for these types of AEMs, important for enhancing conductivity, also increased the crosslink density. The low conductivity and brittleness seen in this work demonstrated the need to develop non‐crosslinking metal‐complexes. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018, 56, 328–339
Structural characterization of polybutadiene synthesized via cationic mechanism
Authors: Rozentsvet Victor A. , Stotskaya Olesya A. , Ivanova Valentina P. , Kuznetsova Marianna G. , Tolstoy Peter M. , Kostjuk Sergei V.
Published: November 2017

The microstructure of polybutadiene synthesized via cationic polymerization using TiCl4‐based initiating systems has been investigated using 1D (1Н, 2Н, and 13С) and 2D (HSQC and HMBC) NMR spectroscopy. It was found that trans‐1,4‐unit is predominant structure of unsaturated part of polymer chain. Besides, the small amount of 1,2‐structures was also detected, while cis‐1,4‐units were totally absent. The signals of carbon atoms of three types of head groups (trans‐1,4‐, 1,2‐, and tert‐butyl) and two types of end groups (trans‐1,4‐Cl and 1,2‐Cl) were identified for the first time in macromolecules of cationic polybutadiene. It was showed that tert‐butyl head groups were formed due to the presence in monomer of admixtures of isobutylene. The new methodology for calculation of the content of different structural units in polybutadiene chain as well as the head and end groups was proposed. It was established that main part of 1,2‐units distributed randomly along the polybutadiene chain as separate units between trans‐1,4‐structures. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018, 56, 387–398
Pro‐inflammatory mediator responses from neonatal airway epithelial cells and early childhood wheeze
Authors: Turner Steve , Miller David , Walsh Garry M. , Scaife Alison , Power Ultan F. , Shields Michael D. , Devereux Graham
Published: November 2017

Background

Airway epithelial cell (AEC) function differs between children with and without asthma. Here, we associated neonatal AEC function with asthma symptoms at 4 years of age.

Methods

Nasal AEC were collected from neonates within 48 h of birth. Cells were cultured and stimulated with tumor necrosis factor alpha/interleukin‐1 beta (TNFα/IL‐1β), lipopolysaccharide (LPS), or house dust mite (HDM). Absolute concentrations of pro‐inflammatory mediators in the culture supernatant were quantified and expressed as median [interquartile range] in pg/mg protein. A parent‐completed respiratory questionnaire was returned when the child was 4 years old.

Results

AEC were successfully cultured in 139 neonates, of whom 120 were contacted at 4 years and 91 (76%) questionnaires were returned. Sixteen children had wheezed ever and 11 had recent wheeze. At birth, when compared to those with no recent wheeze, supernatants from cultured neonatal AEC from the children with recent wheeze had reduced median IL‐8 (CXCL8) release after treatment with culture medium alone (P = 0.049), with TNFα/IL‐1β (P < 0.001) and LPS (P = 0.004). Additionally, and when compared to those with no recent wheeze, 4 year olds with recent wheeze had reduced neonatal AEC release of IL‐6 (P = 0.013), GMCSF (P = 0.012), and ICAM‐1 (P = 0.017) after treatment with TNFα/IL‐1β and reduced release of ICAM‐1 (P = 0.038) and RANTES (P = 0.042) after treatment with HDM.

Conclusions

Abnormalities in AEC function are present at birth before the onset of childhood wheeze. The relationship between reduced AEC function at birth and wheeze at 4 years was not exclusive, suggesting that post‐natal factors are required for the AEC abnormality to translate into symptoms.
Assessment of hard target modeling in CASP12 reveals an emerging role of alignment‐based contact prediction methods
Authors: Abriata Luciano A. , Tamò Giorgio E. , Monastyrskyy Bohdan , Kryshtafovych Andriy , Dal Peraro Matteo
Published: November 2017

We present our assessment of CASP12 modeling efforts for targets with no obvious templates of high sequence/structure similarity in the PDB, that is for evaluation units of the free modeling (FM) and free modeling/template‐based modeling (FM/TBM) categories. Models were clustered and ranked using the Global Distance Test‐Total Score and 5 additional metrics developed in previous CASP rounds, producing short lists of models that were subject to visual inspection in comparison to the target structures. The whole procedure was implemented as a web app that facilitates model selection and visual inspection, and could become useful to facilitate and standardize future assessments. We describe cases of (1) targets with remarkably good predictions, (2) targets whose models captured some global shape and topology features, and (3) targets for which models fail to capture even coarse features. We note that despite this CASP being among the most challenging ones, a measurable improvement of the top predictions is apparent, that we attribute to the emergence of accurate contact prediction methods and the increased number of available sequences. We also briefly discuss current limitations in tertiary structure prediction exemplified by CASP12 targets. Overall, the Baker, Zhang, and Lee manual groups and servers were identified as the top global performing groups.
Self‐Organization Based Fabrication of Bimetallic PtPd Nanoparticles on Transparent Conductive Oxide Substrates
Authors: Censabella Maria , Ruffino Francesco , Zimbone Massimo , Bruno Elena , Grimaldi Maria G.
Published: November 2017

Bimetallic PtPd nanoparticles are of special interest for their tunable properties in a wide range of applications as plasmonics, energy storage, catalysis. So, in this work we present a simple and versatile method for the production of bimetallic PtPd nanoparticles on a transparent and conductive substrate, such as fluorine‐doped tin oxide/glass (FTO/glass) substrate. The method is based on the deposition of thin Pt/Pd bilayers on the FTO substrate. Then, we induced the melting, alloying, and dewetting process of the Pt and Pd layers by nanosecond laser irradiation with the consequent formation of the bimetallic PtPd nanoparticles. We characterized the nanoparticles by Scanning Electron Microscopy, Rutherford backscattering spectrometry, and X‐Ray Diffraction measurements. In particular, the microscopic analysis showed that the average diameter of the nanoparticles is independent on the thickness of the deposited bilayers and on the layers sequence. On the other hand, the X‐ray diffraction measurements confirmed that the structure of the nanoparticles consists in a PtPd alloy structure. The formation process of the nanoparticles is, finally, discussed on the basis of the general microscopic mechanisms involved in the laser‐induced melting, alloying, and dewetting of the metallic films.
Optical and Photoelectric Properties of Planar Structures Obtained by Thermal Annealing of Ga2S3 Plates in Zn Vapors
Authors: Caraman Iuliana , Evtodiev Silvia , Untila Dumitru , Palachi Leonid , Susu Oana , Evtodiev Igor , Kantser Valeriu
Published: November 2017

Ga2S3 single crystals have been obtained by chemical vapor transport (CVT) in iodine vapors. The Ga2S3 compound was synthesized from Ga and S taken in stoichiometric quantities. The compound has been subjected to long term thermal annealing (TA) at the temperatures of 850 and 1070 K for 6 to 60 h in Zn vapors. After TA the natural surface of Ga2S3 single crystals contain a cover layer. The photoluminescence, photoconductivity and electrical conductivity of this layer depend on treatment conditions (temperature and duration). Electrical conductivity of these samples is 3–5 magnitude orders higher than for untreated crystals. The treated single crystals contain both Ga2S3 and ZnS crystallites. Thermal annealing of Ga2S3 crystals in Zn vapors leads to shifting of fundamental absorption edge toward low energies and absorption coefficient increase in the spectral region of 2.4–3.0 eV.
Optical Properties of Free and Si(001)‐Adsorbed Pyrimidinic Nucleobases
Authors: Molteni Elena , Fratesi Guido , Cappellini Giancarlo , Onida Giovanni
Published: November 2017

In this work, we predict and analyze the optical spectra of pyrimidinic uracil‐like nucleobases thymine (THY), uracil (URA), and 5‐fluorouracil (5‐FU) and their reflection anisotropy spectra (RAS) upon adsorption on the silicon (001) surface. First‐principles results based on plane‐wave density functional theory show chemically sensitive features in gas phase optical absorption spectra that redshift/blueshift according to the orbitals involved in the corresponding transition. In the RAS, a characteristic lineshape is found, typical of the energetically favored “dimer bridge” configuration, and remarkably similar for all the investigated Si(001):X systems (X = THY, URA, 5‐FU). We show that molecular tilting and breaking of the glide plane symmetry have a negligible effect on the optical spectra, despite their influence on the surface bandstructure. Contrarily to gas phase spectra, chemically sensitive RAS features only appear above 4.5 eV, and can be recognized as molecular contributions consistent with gas phase optical absorption results whereas substrate effects dominate at lower energies.
Dioxygenation of metal(II)‐cysteinato complexes in CDO biomimetic models: Can ruthenium and osmium reach iron performances?
Authors: Alberto Marta Erminia , Di Tommaso Stefania , Ricca Chiara , Ciofini Ilaria , Adamo Carlo
Published: November 2017

The use of biomimetic complexes is a common strategy adopted to obtain valuable information on enzymatic structures and functions. Following our previous investigation on the dioxygenation process of a cysteinato ligand by an efficient [TpMe,Ph FeCysOEt] cysteine dioxygenase (CDO) biomimetic complex, a detailed DFT study is herein presented on two modified systems in which Fe(II) has been replaced by either Ru(II) or Os(II). The reaction mechanism by which such compounds catalyze the formation of cysteine sulfinic acid is fully elucidated and compared with the previous findings on Fe(II)‐system. Contrary to what observed for iron, the reaction proceed via multistate reactivity patterns on competing singlet and triplet spin state surfaces. The outcomes of the present investigation allow to assess the changes in the whole process and the difference in reactivity on modification of the metal center while simultaneously revealing the crucial role played by iron in the original enzymatic mimetic.
A quantum‐chemical DFT study of the mechanism and regioselectivity of the 1,3‐dipolar cycloaddition reaction of nitrile oxide with electron‐rich ethylenes
Authors: Yahia Wassila , Khorief Nacereddine Abdelmalek , Liacha Messaoud , Djerourou Abdelhafid
Published: November 2017

The 1,3‐dipolar cycloaddition (13DC) reactions of nitrile‐oxide NO 1 with two ethylenes, enamine 2a and enamine 2b, were computationally studied using B3LYP/6‐31G(d) DFT methods. The two possible ortho and meta regioselective channels were characterized and analyzed. The moderate polarity of these 13DC reactions is related to the high nucleophilic character of both ethylenes, and the moderate electrophilic nature of the NO 1, that accounts for the relatively low calculated activation energies. Analysis of different forms of energies along the different reaction channels indicates that the present 13DC reactions are completely ortho regioselective, accordingly to the experimental outcomes. Electron localization function analysis indicates that these 13DC reactions proceed via a nonconcerted (two‐stage) one‐step mechanism.
Computational study of SN2 reactions promoted by crown ether: Contact ion pair versus solvent‐separated ion pair mechanism
Authors: Lee Sung‐Sik , Jadhav Vinod H. , Kim Ji‐Young , Kim Su‐Jin , Kim Dong Wook , Lee Sungyul
Published: November 2017

We examined by quantum chemical methods the mechanism of SN2 reaction using metal bromide MBr (M = Na, K, Cs) and KX (X= F, Cl) in CH3CN promoted by crown ether (18‐crown‐6). We focus on whether the metal salts react as a contact ion pair (CIP; M+ and X– in close contact) or as a solvent‐separated ion pair (SSIP; M+ and X– at large distance). In SSIP mechanism, X– is removed far enough from M+ for the metal salt to be considered as “separated” by the effects of the crown ether and the solvent. In the CIP picture, conversely, the coordination of 18‐crown‐6 to M+ is not sufficient to overcome the powerful Coulombic interactions between M+ and X–. We find that the CIP route is favored for SN2 bromination processes using MBr (M = Na, K, Cs). For SN2 reaction using KF, the feasibility of the two pathways is essentially equal, whereas for SN2 chlorination by KCl the SSIP route is predicted to be favored.
Effectiveness of different pre‐treatments in recovering pre‐burial isotopic ratios of charred plants
Authors: Brinkkemper O. , Braadbaart F. , van Os B. , van Hoesel A. , van Brussel A.A.N. , Fernandes R.
Published: November 2017

Rationale

Isotopic analysis of archaeological charred plant remains offers useful archaeological information. However, adequate sample pre‐treatment protocols may be necessary to provide a contamination‐free isotopic signal while limiting sample loss and achieving a high throughput. Under these constraints, research was undertaken to compare the performance of different pre‐treatment protocols.

Methods

Charred archaeological plant material was selected for isotopic analysis (δ13C and δ15N values) by isotope ratio mass spectrometry from a variety of plant species, time periods and soil conditions. Preservation conditions and the effectiveness of cleaning protocols were assessed through Fourier transform infrared spectroscopy and X‐ray fluorescence (XRF) spectrometry. An acid–base–acid protocol, successfully employed in radiocarbon dating, was used to define a contamination‐free isotopic reference. Acid–base–acid isotopic measurements were compared with those obtained from untreated material and an acid‐only protocol.

Results

The isotopic signals of untreated material and the acid‐only protocol typically did not differ more than 1‰ from those of the acid–base–acid reference. There were no significant isotopic offsets between acid–base–acid and acid‐only or untreated samples. Sample losses in the acid–base–acid protocol were on average 50 ± 17% (maximum = 98.4%). Elemental XRF measurements showed promising results in the detection of more contaminated samples albeit with a high rate of false positives.

Conclusions

For the large range of preservation conditions described in the study, untreated charred plant samples, water cleaned of sediments, provide reliable stable isotope ratios of carbon and nitrogen. The use of pre‐treatments may be necessary under different preservation conditions or more conservative measurement uncertainties should be reported.
High school students’ evaluations, plausibility (re) appraisals, and knowledge about topics in Earth science
Authors: Lombardi Doug , Bickel Elliot S. , Bailey Janelle M. , Burrell Shondricka
Published: November 2017

Evaluation is an important aspect of science and is receiving increasing attention in science education. The present study investigated (1) changes to plausibility judgments and knowledge as a result of a series of instructional scaffolds, called model–evidence link activities, that facilitated evaluation of scientific and alternative models in four different Earth science topics (climate change, fracking and earthquakes, wetlands and land use, and the formation of Earth’s Moon) and (2) relations between evaluation, plausibility reappraisal, and knowledge. Repeated measure multivariate analyses of variance (MANOVAs) showed that participants’ plausibility judgments shifted toward scientifically accepted explanations and increased their knowledge about relevant Earth science topics after participating in the activities. Structural equation modeling revealed that 10% of the postinstructional knowledge scores were related to participants’ evaluations, above and beyond background knowledge, which accounted for 26% of the variance. The activities used in this study may help students develop their critical thinking skills by facilitating evaluation of the validity of explanations based on evidence, a scientific practice that is key to understanding both scientific content and science as a process. However, results from the study were modest and suggest that additional research, from both theoretical and empirical perspectives, may be warranted.
Experiences and practices of evolution instructors at Christian universities that can inform culturally competent evolution education
Authors: Barnes M. Elizabeth , Brownell Sara E.
Published: November 2017

Students’ religious beliefs and religious cultures have been shown to be the main factors predicting whether they will accept evolution, yet college biology instructors teaching evolution at public institutions often have religious beliefs and cultures that are different from their religious students. This difference in religious beliefs and cultures may be a barrier to effective evolution education. To explore when evolution instructors have similar religious cultures and beliefs as their students, we interviewed 32 evolution instructors at Christian universities nationwide about their practices and experiences teaching evolution. Christian university instructors emphasized teaching for acceptance of evolution while holding an inclusive teaching philosophy that they perceived led to a safe environment for students. Additionally, almost all instructors reported using practices that have been shown to increase student acceptance of evolution and reduce student conflict between evolution and religion. Further, we found that these instructors perceived that their own religious backgrounds have guided their decisions to teach evolution to their students in a culturally competent way. We discuss how these data, combined with past research literature on public college instructors, indicate that cultural competence could be a useful new framework for promoting effective evolution education in higher education institutions.
Understanding of Twisted Intramolecular Charge Transfer and Solid‐State Emission Behavior of Benzimidazole Derivatives
Authors: Sharma Shilpa , Gupta Ankush , Pradeep Chullikkattil. P. , Dhir Abhimanew
Published: November 2017

We designed and synthesized benzimidazole based derivatives 3 and 5, having dansyl and naphthalene moieties respectively. This structural difference leads to strong change in the photo‐physical properties of derivatives 3 bearing dansyl and 5 having naphthalene moiety. Interestingly, incorporation of dansyl group to benzimidazole moiety endows twisted intramolecular charge transfer (TICT), solid state and tunable color emission in derivative 3. The results have been explained with the help of fluorescence, X‐ray crystal data, computational, electrochemical and thermal studies.
Connecting and creating: tertius iungens, individual creativity, and strategic decision processes
Authors: Kauppila Olli‐Pekka , Bizzi Lorenzo , Obstfeld David
Published: November 2017

Research Summary: In contrast to previous research that emphasized macro‐to‐macro relationships, this study investigates how strategic decision characteristics shape the creative process at the organizational micro‐level. Whereas individual creativity thrives on novel combinations of diverse knowledge and perspectives, we argue that the characteristics of strategic decisions influence the extent to which employees’ combinatory activities enhance their creativity. Multilevel modeling results based on 638 employees from 34 organizations show that the positive relationship between tertius iungens (TI) orientation and creative performance is reinforced by strategic decision comprehensiveness, especially when coupled with low strategic decision speed. The results suggest that, paradoxically, when top managers consider a narrower range of options and act more quickly to respond to challenges in the external environment, they risk constraining creative processes within the organization.

Managerial Summary: To innovate, managers are often advised to make strategic decisions based on changes in their external business environment. Our research suggests that managers should also consider how strategic decision‐making enables the social processes through which employees generate creative ideas essential to organizational innovation. Our results show that employees who bring people in their network and their diverse ideas together (i.e., the tertius iungens [TI] orientation) tend to improve creative performance. However, for those employees is it easier to develop creative ideas when strategic decisions are comprehensive and slow? Paradoxically, when top managers consider a narrower range of options and act more quickly to respond to challenges in the external environment, they risk constraining the social processes that lead to creativity within the organization.
Tunable Energy Landscapes to Control Pathway Complexity in Self‐Assembled N‐Heterotriangulenes: Living and Seeded Supramolecular Polymerization
Authors: Valera Jorge S. , Gómez Rafael , Sánchez Luis
Published: November 2017

Herein, the synthesis and self‐assembling features of N‐heterotriangulenes 1–3 decorated in their periphery with 3,4,5‐trialkoxy‐N‐(alkoxy)benzamide moieties that enable kinetic control of the supramolecular polymerization process are described. The selection of an appropriate solvent results in a tunable energy landscape in which the relative energy of the different monomeric or aggregated species can be regulated. Thus, in a methylcyclohexane/toluene (MCH/Tol) mixture, intramolecular hydrogen‐bonding interactions in the peripheral side units favor the formation of metastable inactivated monomers that evolve with time at precise conditions of concentration and temperature. A pathway complexity in the supramolecular polymerization of 1–3 cannot be determined in MCH/Tol mixtures but, importantly, this situation changes by using CCl4. In this solvent, the off‐pathway product is a face‐to‐face H‐type aggregate and the on‐pathway product is the slipped face‐to‐face J‐type aggregate. The autocatalytic transformation of the metastable monomeric units, as well as the two competing off‐ and on‐pathway aggregates allow the realization of seeded and living supramolecular polymerizations. Interestingly, the presence of chiral, branched side chains in chiral (S)‐2 noticeably retards the kinetics of the investigated transformations. This work brings to light the relevance of controlling the pathway complexity in self‐assembling units and opens new avenues for the investigation of complex and functional supramolecular structures.
Oolong tea prevents cardiomyocyte loss against hypoxia by attenuating p‐JNK mediated hypertrophy and enhancing P‐IGF1R, p‐akt, and p‐Badser136 activity and by fortifying NRF2 antioxidation system
Authors: Shibu Marthandam Asokan , Kuo Chia‐Hua , Chen Bih-Cheng , Ju Da-Tong , Chen Ray‐Jade , Lai Chao‐Hung , Huang Pei‐Jane , Viswanadha Vijaya Padma , Kuo Wei‐Wen , Huang Chih‐Yang
Published: November 2017

Tea, the most widely consumed natural beverage has been associated with reduced mortality risk from cardiovascular disease. Oolong tea is a partially fermented tea containing high levels of catechins, their degree of oxidation varies between 20%‐80% causing differences in their active metabolites. In this study we examined the effect of oolong tea extract (OTE) obtained by oxidation at low‐temperature for short‐time against hypoxic injury and found that oolong tea provides cyto‐protective effects by suppressing the JNK mediated hypertrophic effects and by enhancing the innate antioxidant mechanisms in neonatal cardiomyocytes and in H9c2 cells. OTE effectively attenuates 24 h hypoxia‐triggered cardiomyocyte loss by suppressing caspase‐3‐cleavage and apoptosis in a dose‐dependent manner. OTE also enhances the IGFIR/p‐Akt associated survival‐mechanism involving the elevation of p‐Badser136 in a dose‐dependent manner to aid cellular adaptations against hypoxic challenge. The results show the effects and mechanism of Oolong tea to provide cardio‐protective benefits during hypoxic conditions.
Synthesis of a Ruthenium(II) Compound based on 5‐(2‐Pyrimidyl)‐1H‐tetrazole for Photodynamic Therapy
Authors: Wei Bo , Guo Meng Yue , Lu Yi Ming , Sun Peng Peng , Yang Gao Wen , Li Qiao Yun
Published: November 2017

RuII compounds have been universally investigated due to their unique physical and chemical properties. In this paper, a new RuII compound based on 2,2′‐bipy and Hpmtz [2,2′‐bipy = 2,2′‐bipyridine, Hpmtz = 5‐(2‐pyrimidyl)‐1H‐tetrazole], namely [Ru(2,2′‐bipy)2(pmtz)][PF6]·0.5H2O was prepared and characterized by elemental analysis, IR and single‐crystal X‐ray diffraction. [Ru(2,2′‐bipy)2(pmtz)][PF6]·0.5H2O shows a mononuclear structure and forms a three‐dimensional network by non‐classic hydrogen bonds. The ability of generation of ROS (reactive oxygen species) makes it has a low phototoxicity IC50 (half‐maximal inhibitory concentration) after Xenon lamp irradiation on Hela cells in vitro. The results demonstrate that [Ru(2,2′‐bipy)2(pmtz)][PF6]·0.5H2O with high light toxicity and low dark toxicity may be a potential candidate for photodynamic therapy.