bluuebunny/crossref_metadata_2025 huggingface dataset:
A green emissive carbon-dot-based sensor with diverse responsive manners for multi-mode sensing
Authors: Pan Xiaohua , Zhang Yan , Sun Xiaobo , Pan Wei , Wang Jinping
Published: October 2018

Multi-mode sensing for Hg2+, lemon yellow, H2O2 and Fe2+ achieved by a green emissive carbon-dot-based sensor with diverse responsive manners.
Bottom-up synthesis of functionalized {Ce4(SiW9O34)2(l)2} polyoxometalates
Authors: Dufaye Maxime , Duval Sylvain , Nursiah Kelvinraj , Stoclet Gregory , Trivelli Xavier , Loiseau Thierry
Published: October 2018

Bottom-up synthesis allows the formation of four organic-functionalized CeIVcontaining polyoxometalates and one unprecedented polyanion stabilizing two different CeIVclusters.
Dynamics changes of CRISPR-Cas9 systems induced by high fidelity mutations
Authors: Zheng Liangzhen , Shi Jiahai , Mu Yuguang
Published: October 2018

CRISPR-Cas9, a powerful genome editing tool, has widely been applied in biological fields.
Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
Authors: Lemmens Alexander K. , Gruet Sébastien , Steber Amanda L. , Antony Jens , Grimme Stefan , Schnell Melanie , Rijs Anouk M.
Published: October 2018

UV and IR spectroscopic study of the controlled complexation and microhydration of a polycyclic aromatic hydrocarbon under isolated conditions using free electron laser FELIX.
Structure and dynamics of water on the forsterite surface
Authors: Liu Tingting , Gautam Siddharth , Wang Hsiu-Wen , Anovitz Lawrence M. , Mamontov Eugene , Allard Lawrence F. , Cole David R.
Published: October 2018

A combination of QENS experiments and MD simulations quantifies the structure and dynamics of water on the olivine surface.
Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2
Authors: Guo Yanan , Wolff Franziska E. , Schapiro Igor , Elstner Marcus , Marazzi Marco
Published: October 2018

The first event of the channelrhodopsin-2 (ChR2) photocycle, i.e. trans-to-cis photoisomerization, is studied by means of quantum mechanics/molecular mechanics, taking into account the flexible retinal environment in the ground state.
4s to 5s and 4p photoexcitation dynamics of K atoms from the surface of helium nanodroplets: a theoretical study
Authors: Martinez Maxime , Coppens François , Barranco Manuel , Halberstadt Nadine , Pi Martí
Published: October 2018

We study the photodissociation of the potassium atom from a superfluid helium nanodroplet upon 5s 2S or 4p 2P excitation using the time-dependent helium density functional method (He-TDDFT). The results show possible K spin–orbit relaxation.
Actinide embedded nearly planar gold superatoms: structural properties and applications in surface-enhanced Raman scattering (SERS)
Authors: Wang Jianpeng , Xie Weiyu , Wang Jia , Gao Yang , Lei Jiehong , Zhang Rui-Qin , Wang Zhigang
Published: October 2018

Actinide embedded in a gold ring and applications in surface-enhanced Raman scattering (SERS).
Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy
Authors: Adhikari Puja , Li Neng , Rulis Paul , Ching Wai-Yim
Published: October 2018

Metallization of a complex organic/inorganic glassy alloy at a compressive strain of 33.75% from an equilibrium a-ZIF and expansion at a strain of 37.6%.
Solvation effects on the N–O and O–H stretching modes in hydrated NO3−(H2O)n clusters
Authors: Li Huiyan , Kong Xiangtao , Jiang Ling , Liu Zhi-Feng
Published: October 2018

Ab initio molecular dynamics simulations reveal the solvation effects on the N–O and O–H stretching modes of NO3−(H2O)n.
Synthesis of the first Zn6-hexagon sandwich-tungstoantimonate via rearrangement of a non-lacunary Krebs-type polyoxotungstate
Authors: Tanuhadi Elias , Roller Alexander , Giester Gerald , Kampatsikas Ioannis , Rompel Annette
Published: October 2018

For the first time, the Krebs-POM archetype was used as a non-lacunary precursor expanding the rarely reported hexagon sandwich-POM family.
H2 addition to (Me4PCP)Ir(CO): studies of the isomerization mechanism
Authors: Lekich Travis T. , Gary J. Brannon , Bellows Sarina M. , Cundari Thomas R. , Guard Louise M. , Heinekey D. Michael
Published: October 2018

Compared to analogous sterically demanding complexes, the methyl derived pincer iridium complex shows enhanced reactivity with H2 including: rapid isomerization from a cis- to trans-dihydride complex and solvent activation during isomerization.
[3]rotaxanes composed of two dibenzo-24-crown-8 ether wheels and an azamacrocyclic complex
Authors: Woźny Mateusz , Więckowska Agnieszka , Trzybiński Damian , Sutuła Szymon , Domagała Sławomir , Woźniak Krzysztof
Published: October 2018

The first [3]rotaxane based on a tetraazamacrocyclic nickel(ii) complex was synthesized and investigated.
Sweat-based wearable energy harvesting-storage hybrid textile devices
Authors: Lv Jian , Jeerapan Itthipon , Tehrani Farshad , Yin Lu , Silva-Lopez Cristian Abraham , Jang Ji-Hyun , Joshuia Davina , Shah Rushabh , Liang Yuyan , Xie Lingye , Soto Fernando , Chen Chuanrui , Karshalev Emil , Kong Chuncai , Yang Zhimao , Wang Joseph
Published: October 2018

The hybrid device, screen-printed on two sides of the fabric, is designed to scavenge biochemical energy from the wearer's sweat using a biofuel cell module, and to store the harvested bioenergy into the supercapacitor module for subsequent use.
Crystal structure prediction: reflections on present status and challenges
Authors: Oganov Artem R.
Published: October 2018

In these Concluding Remarks, I try to summarize my personal view of the enormous progress made in the field of CSP and the open questions and challenges that keep this field more exciting than ever.
Metal-free photocatalytic trifluoromethylative pyridylation of unactivated alkenes
Authors: He Yu-Tao , Kang Dahye , Kim Inwon , Hong Sungwoo
Published: October 2018

An efficient, transition metal-free trifluoromethylative pyridylation of unactivated alkenes was achieved by visible-light-induced photoredox catalysis.
Investigation of the photocatalytic activity of titanium dioxide films under visible light measured by electrospray mass spectrometry
Authors: Souza Diego H. P. , Guimarães Robson R. , Correra Thiago C. , Zamarion Vitor M.
Published: October 2018

Pure TiO2 P-25 films demonstrate effective photodegradation activity of organic pollutants under the incidence of visible light observed via ESI(−)-MS.
Interaction of pyridine π-bridge-based poly(methacrylate) dyes for the fabrication of dye-sensitized solar cells with the influence of different strength phenothiazine, fluorene and anthracene sensitizers as donor units with new anchoring mode
Authors: Prakash Gopi , Subramanian Kathavarayan
Published: October 2018

A simple and low-cost approach for the synthesis of three novel propeller-shaped (D2)–π–A type organic polymer dyes has been developed; a new acceptor and π-bridge (PYN) were used to tune the photoelectric properties: DFT studies.
Size- and defect-controlled anti-oxidant enzyme mimetic and radical scavenging properties of cerium oxide nanoparticles
Authors: Vinothkumar G. , Arunkumar P. , Mahesh Arun , Dhayalan Arunkumar , Suresh Babu K.
Published: October 2018

Improved enzymatic activity and concentration-dependent selective activation of peroxidase and oxidase activity of combustion-synthesized nanoceria.
Effect of substrate orientation on local magnetoelectric coupling in bi-layered multiferroic thin films
Authors: Naveed-Ul-Haq M. , Webers Samira , Trivedi Harsh , Salamon Soma , Wende Heiko , Usman Muhammad , Mumtaz Arif , Shvartsman Vladimir V. , Lupascu Doru C.
Published: October 2018

In this study we explore the prospect of strain-mediated magnetoelectric coupling in CoFe2O4–BaTiO3 bi-layers as a function of different interfacial boundary conditions.
Nanoflower-like N-doped C/CoS2 as high-performance anode materials for Na-ion batteries
Authors: Pan Yuelei , Cheng Xudong , Gong Lunlun , Shi Long , Zhang Heping
Published: October 2018

Nanoflower-like N–C/CoS2 composites are synthesized by a facile one-pot solvothermal technique, exhibiting excellent sodium ion storage performance.
Solvent and catalyst free ring expansion of indoles: a simple synthesis of highly functionalized benzazepines
Authors: Bakthadoss Manickam , Kumar Polu Vijay , Reddy Tadiparthi Thirupathi , Sharada Duddu S.
Published: October 2018

Highly functionalized benzazepines have been synthesized from indoles via ring expansion. Ring contraction of benzazepines to indole derivatives has also been acheived in excellent yields.
Sulfono-γ-AA modified peptides that inhibit HIV-1 fusion
Authors: Bolarinwa Olapeju , Zhang Meng , Mulry Erin , Lu Min , Cai Jianfeng
Published: October 2018

Peptide 4 with sulfono-γ-AA1 (γK) substitution and hydrocarbon stapling exhibited potent anti-HIV activity and improved biostability.
Aqueous immiscible layered double hydroxides – AIM-LDHs
Authors: Ruengkajorn Kanittika , Wright Christopher M. R. , Rees Nicholas H. , Buffet Jean-Charles , O'Hare Dermot
Published: October 2018

Synthesis and characterisation of aqueous immiscible layered double hydroxides (AIM-LDHs).
A versatile synthetic strategy for macromolecular cages: intramolecular consecutive cyclization of star-shaped polymers
Authors: Mato Yoshinobu , Honda Kohei , Tajima Kenji , Yamamoto Takuya , Isono Takuya , Satoh Toshifumi
Published: October 2018

Intramolecular consecutive cyclization was established as a versatile and robust strategy to synthesize macromolecular cages.
Bisulfite-free, single base-resolution analysis of 5-hydroxymethylcytosine in genomic DNA by chemical-mediated mismatch
Authors: Wang Yafen , Zhang Xiong , Wu Fan , Chen Zonggui , Zhou Xiang
Published: October 2018

5-Hydroxymethylcytosine (5hmC) is known as one of the vital players in nuclear reprogramming and the process of active DNA demethylation.
Vertically symmetric broadband lumped element CMOS directional coupler
Authors: Doan N.‐T. , Yoon S.‐W.
Published: October 2018

A vertically symmetric lumped element directional coupler (VSLEDC) providing broadband characteristics is proposed. In simulations, the proposed VSLEDC showed a 43.8% broader bandwidth than a horizontally and vertically symmetric lumped element directional coupler under similar design conditions for the same insertion loss. The proposed coupler was implemented in a Global Foundry 130 nm CMOS technology. The overall chip size was 1300 µm × 850 µm. The coupling was designed to be −10 dB at 1 GHz. The S‐parameter measurements showed an absolute bandwidth and a fractional bandwidth of 141.1 MHz and 14.11%, respectively. Within the bandwidth, the insertion loss was 1.6‒1.8 dB.
Metrics to evaluate compression algorithms for raw SAR data
Authors: Pieterse Chané , du Plessis Warren P. , Focke Richard W.
Published: October 2018

Modern synthetic aperture radar (SAR) systems have size, weight, power and cost (SWAP‐C) limitations since platforms are becoming smaller while SAR operating modes are becoming more complex. Thus, SAR systems are producing an ever‐increasing volume of data that needs to be transferred to a ground station for processing. A compression algorithm seeks to reduce the data volume of the raw data; however, the algorithm can cause degradation and losses that may degrade the effectiveness of the SAR mission. This work addresses the lack of standardised quantitative performance metrics so that the performance of SAR data‐compression algorithms can be objectively quantified. Therefore, metrics are established in two different domains, namely the data domain and the image domain. Since different levels of degradation are acceptable for different SAR applications, a trade‐off can be made between the data reduction and the degradation caused by the algorithm. Due to SWAP‐C limitations, there remains a trade‐off between the performance and the computational complexity of the compression algorithm.
Effect of irregular‐shaped Cu particles on transformer oil PD characteristics under varying electrode configurations
Authors: Rahman Muhammed Faisal , Nirgude Pradeep , Burjupati Nageshwar Rao
Published: October 2018

Electric field distribution depends on the geometry of internal parts of a transformer, which may experience as uniform, quasi‐uniform and non‐uniform fields. In the vicinity of these fields, particles present in transformer oil undergo various field stresses, especially in case of conducting particles. Any variation in local field stress causes relative change in partial discharge (PD) characteristics. Mineral oil in transformer may contain particles having different sizes, shapes and numbers. The irregular shape of particles can cause serious effects than smooth spherical particle. This study investigates the effect of irregular‐shaped copper (Cu) particles in transformer oil PD characteristics under varying electric field. Furthermore, to study the effect of particle size, large‐, medium‐ and fine‐sized irregular‐shaped Cu particles were used. Phase‐resolved PD (PRPD) pattern, PD characteristics such as magnitude, number, discharge power, rise and duration time were analysed. The observed PRPD patterns were comparatively similar regardless of applied electric fields and particle size. The experiential PD characteristics are observed to depend on electrode configuration, particle size and applied voltages. The measured discharge power indicated that fine‐sized particles required minimum applied voltage to dissipate sufficient discharge power in oil compared with medium‐ and large‐sized particles.
Ultrasound-assisted catheter placement in CT-guided HDR brachytherapy for the local ablation of abdominal malignancies: Initial experience
Authors: Damm Robert , El-Sanosy Shahen , Omari Jazan , Damm Romy , Hass Peter , Pech Maciej , Powerski Maciej
Published: October 2018

Purpose To evaluate the safety and feasibility of sonographically-assisted catheter placement in interstitial high-dose-rate brachytherapy of abdominal malignancies.

Materials and Methods In an initial cohort of 12 patients and 16 abdominal tumors (colorectal liver metastases n = 9; renal cell cancer n = 3; hepatocellular carcinoma n = 2; cholangiocellular carcinoma n = 2), initial puncture and catheter placement for CT-guided brachytherapy were performed under sonographic assistance when possible. The interventional procedure was prospectively recorded and in-patient data were collected. All data underwent descriptive statistics and comparative analysis by the Mann-Whitney test.

Results In 12 out of 16 lesions (diameter 1.5 – 12.9 cm), initial puncture was successfully achieved under ultrasound guidance without utilization of CT fluoroscopy, yielding a significantly shorter mean total fluoroscopy time (14.5 vs. 105.5 s; p = 0.006). In 8 lesions visibility was rated better in ultrasound than in CT fluoroscopy (p = 0.2). No major or minor complications occurred within 30 days after treatment.

Conclusion Ultrasound-assisted catheter placement during interstitial CT-guided brachytherapy of abdominal tumors could improve catheter positioning and reduce radiation exposure for medical staff.

Key points Ultrasound-assisted catheter placement in CT-guided brachytherapy is safe and feasible. Ultrasound puncture may improve catheter positioning. Reduced CT fluoroscopy time can significantly help to minimize radiation exposure for medical staff.

Citation Format
An Evaluation of the Association of Reproductive History and Multiple Births during Adolescence with Postmenopausal Osteoporosis
Authors: Kaya Aski , Doğan Ozan , Başbuğ Alper , Sönmez Cemil , Sungur Mehmet , Ataoğlu Safinaz
Published: October 2018

Introduction Osteoporosis is the most common metabolic bone disease characterized by low bone mass. Reproductive factors are known to affect bone mineral density (BMD). Calcium loss from maternal bone and decreased BMD have been observed especially during pregnancy and lactation, although this loss has been reported to recover within 6 – 12 months. There is no consensus on whether the effect of reproductive factors on the bone is positive or negative. The adolescent period is important for total bone mass, and total bone mass is significant in osteoporosis. The aim of this study was to investigate the effect of first gestational age, multiple births during adolescence, interpregnancy interval and reproductive history such as duration of breastfeeding on bone mineral density in postmenopausal women.

Materials and Methods BMD was measured in a total of 196 postmenopausal patients and in accordance with the results, analysis was made of three groups as normal, osteopenia and osteoporosis. Dual Energy X-Ray Absorptiometry (DEXA) was used to take the lumbar, femoral and total bone BMD measurements.

Results No statistically significant difference was determined between the groups in respect of total breastfeeding time (p = 0.596). It was detected that an increased interpregnancy interval decreased the risk of osteoporosis. In patients with osteoporosis, the mean interpregnancy interval was 1.4 ± 0.73 years, while it was longer in patients with osteopenia (1.92 ± 1.20) and normal BMD (2.45 ± 1.77) (p = 0.005). While no effect was determined of the first gestational age on BMD, in the univariate logistic regression analysis, multiple births in the adolescent period were seen to increase the risk of osteoporosis 6.833-fold (p = 0.001, OR = 6.833, 95% CI = 2.131 – 21.908; p = 0.001). The increase in the age of menopause was determined to decrease the risk of osteoporosis (OR = 0.911, 95% CI = 0.843 – 0.985; p = 0.019).

Conclusion Having frequent births throughout the whole reproductive age and having more than one child in adolescence has an adverse effect on postmenopausal bone mineral densities.
Pharmacological Properties of Geraniol – A Review
Authors: Lei Yu , Fu Peng , Jun Xie , Cheng Peng
Published: October 2018

Geraniol is an acyclic isoprenoid monoterpene isolated from the essential oils of aromatic plants including Cinnamomum tenuipilum, Valeriana officinalis, and several other plants. The limited source of geraniol from plant isolation cannot fulfill the great demand from the flavor and fragrance industries, which require maximizing geraniol production through biotechnology processes. The diverse activities of geraniol suggested that geraniol could treat various diseases as a promising drug candidate. In order to evaluate the potential of geraniol applied in a clinical trial, this review aims at providing a comprehensive summary of the pharmacological effects of geraniol. The publications retrieved from PubMed, ScienceDirect, Springer, and Wiley databases were collected and summarized for the last 6 years. Then, the potential application of geraniol as a drug is discussed based on its pharmacological properties, including antitumor, anti-inflammatory, antioxidative, and antimicrobial activities, and hepatoprotective, cardioprotective, and neuroprotective effects. Hence, this review aims at providing evidence of the pharmacological activities of geraniol in the context of further development as a drug candidate in clinical application.
Poly(2,3-dihexylthieno[3,4-b]pyrazine-alt-2,3-dihexylquinoxaline): Processible, Low-Bandgap, Ambipolar-Acceptor Frameworks via Direct Arylation Polymerization
Authors: Rasmussen Seth , Anderson Trent , Culver Evan , Almyahi Furqan , Dastoor Paul
Published: October 2018

The synthesis of a new dialkyl-functionalized quinoxaline ­acceptor, 5,8-dibromo-2,3-dihexylquinoxaline, is reported, along with its cross-coupling with 2,3-dihexylthieno[3,4-b]pyrazine via direct arylation polymerization. The resulting ambipolar-acceptor polymer ­poly(2,3-dihexylthieno[3,4-b]pyrazine-alt-2,3-dihexylquinoxaline) exhib­its a low bandgap of 1.07 eV and high solubility. The results of initial organic photovoltaic devices are also reported.
Preparation of Rearranged Allylic Isocyanates from the Reaction of Allylic Alcohols with 1-Cyano-4-dimethylaminopyridinium
Bromide
Authors: Hudlicky Tomas , Baidilov Daler , Makarova Mariia , Rycek Lukas
Published: October 2018

A shorter and less costly alternative to Ichikawa’s [1,3]-transposition protocol for cyanates to isocyanates is described.
Palladium-Catalyzed Cross-Coupling of Arenediazonium Salts with Organoindium or Organobismuth Reagents
Authors: Schmidt Bernd , Riemer Nastja , Coswig Christin , Shipman Mike
Published: October 2018

Arylindium and isolated triarylbismuth compounds generated in situ react as nucleophiles with arenediazonium salts in palladium-catalyzed cross-coupling reactions to give substituted biphenyls.
Safe Motherhood Initiative: Early Impact of Severe Hypertension in Pregnancy Bundle Implementation
Authors: Simpson Lynn , Rochelson Burton , Ananth Cande , Bernstein Peter , D'Alton Mary , Chazotte Cynthia , Lavery Jessica , Zielinski Kristin ,   for the Safe Motherhood Initiative Severe Hypertension in Pregnancy Work Group
Published: October 2018

Objective To describe the implementation and early results of the American College of Obstetricians and Gynecologists District II Safe Motherhood Initiative's Severe Hypertension in Pregnancy bundle on the timely treatment of severe hypertension in New York State obstetric hospitals.

Methods This is a retrospective comparative study of two time periods during voluntary implementation of the Severe Hypertension in Pregnancy bundle in New York State's obstetric hospitals. The main outcome measure was the administration of an appropriate antihypertensive agent within 1 hour of the second elevated value for all pregnant or postpartum patients with severe hypertension.

Results Of the 117 obstetric hospitals participating in the Safe Motherhood Initiative, 111 (94.9%) submitted data included in this analysis. During the study period, 80 of the 111 (72.0%) hospitals reported implementing the hypertension bundle. Overall, 2.4% of pregnant women were diagnosed with severe hypertension, and 60 to 65% of patients were treated within an hour of the second elevated value. Although not statistically significant, a greater numbers of patients were treated within an hour of the second elevated value in the second time period compared with the first in most obstetric hospitals (overall 64.8 vs. 60.8%; p = 0.33).

Conclusion There were increasing numbers of patients receiving timely treatment of severe hypertension during early implementation of a Severe Hypertension in Pregnancy bundle in New York State obstetric hospitals. However, bundle implementation requires significant financial and human resources and the long-term impact on maternal morbidity and mortality in our state remains uncertain.

Precis There was a tendency toward more timely treatment of severe hypertension following implementation of a Severe Hypertension in Pregnancy bundle in New York obstetric hospitals.
Analysis of Shannon-Fisher information plane in time series based on information entropy
Authors: Wang Yuanyuan , Shang Pengjian
Published: October 2018

In this paper, we propose a Shannon-Fisher information plane based on the information entropy to analyze financial stock markets. In order to evaluate the effectiveness of this method, we apply this method to two types of artificial time series: Autoregressive Fractionally Integrated Moving Average models and Chebyshev map model. The results show that with the embedding dimension m and the number of possible states of the system M increasing, the normalized Shannon entropy increases, and the Fisher information measure (FIM) decreases. When the parameter M is not so big, the embedding dimension m plays a leading role in determining the FIM. In addition, compared with the classical Shannon-Fisher information through permutation entropy, we conclude that the proposed approach can give us more accurate information on the classification of financial stock markets.
MOKE setup exploiting a nematic liquid crystal modulator
Authors: Ciprian R. , Loi F. , Busetto E. , Bonanni V. , Casarin B. , Caretta A. , Solzi M. , Malvestuto M.
Published: October 2018

Here we report on the magneto-optical Kerr effect employing a nematic liquid crystal (LC) device as an optical modulator. This device allows performing intensity, phase, and polarization modulated measurements with a huge signal-to-noise ratio when compared to those obtained by means of an opto-mechanical chopper and a photo-elastic modulator. The results demonstrate that the optimal performance is achieved modulating the polarization state of the incident light by means of the LCs.
Calibration of a neutron time-of-flight detector with a rapid instrument response function for measurements of bulk fluid motion on OMEGA
Authors: Mannion O. M. , Glebov V. Yu. , Forrest C. J. , Knauer J. P. , Goncharov V. N. , Regan S. P. , Sangster T. C. , Stoeckl C. , Gatu Johnson M.
Published: October 2018

A newly developed neutron time-of-flight (nTOF) diagnostic with a fast instrument response function has been fielded on the OMEGA laser in a highly collimated line of sight. By using a small plastic scintillator volume, the detector provides a narrow instrument response of 1.7 ns full width at half maximum while maintaining a large signal-to-noise ratio for neutron yields between 1010 and 1014. The OMEGA hardware timing system is used along with an optical fiducial to provide an absolute nTOF measurement to an accuracy of ∼56 ps. The fast instrument response enables the accurate measurement of the primary deuterium-tritium neutron peak shape, while the optical fiducial allows for an absolute neutron energy measurement. The new detector measures the neutron mean energy with an uncertainty of ∼7 keV, corresponding to a hot-spot velocity projection uncertainty of ∼12 km/s. Evidence of bulk fluid motion in cryogenic targets is presented with measurements of the neutron energy spectrum.
An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene
Authors: Ehlert Christopher , Gühr Markus , Saalfrank Peter
Published: October 2018

Pump-probe near edge X-ray absorption fine structure (PP-NEXAFS) spectra of molecules offer insight into valence-excited states, even if optically dark. In PP-NEXAFS spectroscopy, the molecule is “pumped” by UV or visible light enforcing a valence excitation, followed by an X-ray “probe” exciting core electrons into (now) partially empty valence orbitals. Calculations of PP-NEXAFS have so far been done by costly, correlated wavefunction methods which are not easily applicable to medium-sized or large molecules. Here we propose an efficient, first principles method based on density functional theory in combination with the transition potential and ΔSCF methodology (TP-DFT/ΔSCF) to compute molecular ground state and PP-NEXAFS spectra. We apply the method to n → π* pump/O-K-edge NEXAFS probe spectroscopy of thymine (for which both experimental and other theoretical data exist) and to n → π* or π → π* pump/N-K-edge NEXAFS probe spectroscopies of trans- and cis-azobenzene.
Three dimensional simulation on the transport and quantum efficiency of UVC-LEDs with random alloy fluctuations
Authors: Chen Hung-Hsiang , Speck James S. , Weisbuch Claude , Wu Yuh-Renn
Published: October 2018

The active regions of ultraviolet light emitting diodes (UVLEDs) for UVB and ultra-violet band C wavelengths are composed of AlGaN alloy quantum barriers (QBs) and quantum wells (QWs). The use of alloy QBs and QWs facilitates the formation of percolative paths for carrier injection but also decreases carrier confinement within the QWs. We applied the recently developed Localization Landscape (LL) theory for a full 3D simulation of the LEDs. LL theory describes the effective quantum potential of the quantum states for electrons and holes in a random disordered system with a high computational speed. The results show that the potential fluctuations in the n-AlGaN buffer layer, QWs, and QBs provide percolative paths for carrier injection into the top (p-side) QW. Several properties due to compositional disorder are observed: (1) The peak internal quantum efficiency is larger when disorder is present, due to carrier localization, than for a simulation without fluctuations. (2) The droop is larger mainly due to poor hole injection and weaker blocking ability of the electron blocking layer caused by the fluctuating potentials. (3) Carriers are less confined in the QW and extend into the QBs due to the alloy potential fluctuations. The wave function extension into the QBs enhances TM emission as shown from a k·p simulation of wave-functions admixture, which should then lead to poor light extraction.
Communication: Nickel hydroxide as an exceptional deviation from the quantum size effect
Authors: Nagli Michael , Caspary Toroker Maytal
Published: October 2018

The quantum size effect is a well-known fundamental scientific phenomenon. Due to quantum confinement, downscaling a system to small sizes should increase the bandgap of a solid state material. However, in this work, we present an exception: monolayers of nickel hydroxide have smaller bandgaps than their bulk analogues, due to the surface states appearing at energies within the bandgap region. Our findings are obtained by several state-of-the-art first principles calculations.
Development of a high-energy-resolution EDXRD system with a CdTe detector for security inspection
Authors: Chen Yifan , Wang Xin , Song Qinghua , Xu Jie , Mu Baozhong
Published: October 2018

Energy dispersive X-ray diffraction (EDXRD) has great potential for application in the field of security inspection. On the basis of the Bragg’s diffraction law, an EDXRD system simulation model was established. Using this model, the effect of geometrical parameters on the energy resolution and collecting efficiency was calculated. Based on the analysis data, an optimized EDXRD system with high energy resolution and sensitivity was constructed. The experimental results demonstrated that the system’s energy resolution was approximately 5% with an integration time of 3 s. For concealed samples, more sampling time was needed because of the stronger signal attenuation; however, an effective spectrum could still be obtained in less than 10 s. The system can be used to identify hidden contraband accurately, especially in specific regions of interest detected by imaging technology.
Effect of variability in soil properties plus model complexity on predicting topsoil water content and nitrous oxide emissions
Authors: Vogeler Iris , Cichota Rogerio
Published: October 2018

Despite the importance of soil physical properties on water infiltration and redistribution, little is known about the effect of variability in soil properties and its consequent effect on contaminant loss pathways. To investigate the effects of uncertainty and heterogeneity in measured soil physical parameters on the simulated movement of water and the prediction of nitrous oxide (N2O) emissions, we set up the Agricultural Production Systems sIMulator (APSIM) for different soil types in three different regions of New Zealand: the Te Kowhai silt loam and the Horotiu silt loam in the Waikato region, and the Templeton silt loam in the Canterbury region, and the Otokia silt loam and the Wingatui silt loam in the Otago region. For each of the soil types, various measured soil profile descriptions, as well as those from a national soils database (S-map) were used when available. In addition, three different soil water models in APSIM with different complexities (SWIM2, SWIM3, and SoilWat) were evaluated. Model outputs were compared with temporal soil water content measurements within the top 75mm at the various experimental sites. Results show that the profile description, as well as the soil water model used affected the prediction accuracy of soil water content. The smallest difference between soil profile descriptions was found for the Templeton soil series, where the model efficiency (NSE) was positive for all soil profile descriptions, and the RMSE ranged from 0.055 to 0.069m3/m3. The greatest difference was found for the Te Kowhai soil, where only one of the descriptions showed a positive NSE, and the other two profile descriptions overestimated measured topsoil water contents. Furthermore, it was shown that the soil profile description highly affects N2O emissions from urinary N deposited during animal grazing. However, the relative difference between the emissions was not always related to the accuracy of the measured soil water content, with soil organic carbon content also affecting emissions.
Mitigation of nitrous oxide emissions from furrow-irrigated Vertosols by 3,4-dimethyl pyrazole tetra-methylene sulfone, an alternative nitrification inhibitor to nitrapyrin for direct injection with anhydrous ammonia
Authors: Schwenke Graeme , McPherson Annabelle
Published: October 2018

Nitrogen (N) fertiliser inputs for irrigated cotton production are rapidly increasing to support ever-increasing yields, but much of the applied N may be lost as N gases, including nitrous oxide (N2O), via denitrification in medium–heavy clay soils. The addition of a nitrification inhibitor can reduce overall N loss and N2O emissions. Currently, nitrapyrin (2-chloro-6-trichloro methyl pyridine) is the only inhibitor used with anhydrous ammonia (AA), whereas 3,4-dimethyl pyrazole phosphate (DMPP) has potentially greater stability and longevity in soil, but is not compatible with AA. A newly-developed formulation based on DMPP, 3,4-dimethyl pyrazole tetra-methylene sulfone (DMPS), can be direct-injected with AA. We compared N2O emissions from DMPS- and nitrapyrin-treated AA from two Vertosols used for irrigated cotton. At Emerald (Queensland), both inhibitors reduced N2O emitted by 77% over 2 months. At Gunnedah (New South Wales), DMPS was active in the soil for 3 months, reducing N2O by 86%, whereas nitrapyrin activity lasted for 2 months and reduced N2O by 65%. Realising the potential for improved environmental benefits from directly injecting DMPS with AA requires an agronomic benefit justifying its additional cost to the farmer. Future research needs to investigate the potential for reduced N rates when using these inhibitors – without compromising high yields.
RPA1 binding to NRF2 switches ARE-dependent transcriptional activation to ARE-NRE–dependent repression
Authors: Liu Pengfei , Rojo de la Vega Montserrat , Sammani Saad , Mascarenhas Joseph B. , Kerins Michael , Dodson Matthew , Sun Xiaoguang , Wang Ting , Ooi Aikseng , Garcia Joe G. N. , Zhang Donna D.
Published: October 2018

Significance

Our findings shift the paradigm of NRF2 as a transcriptional activator to one in which NRF2 can also act as a transcriptional repressor, which we believe will stimulate new research areas and interests among scientists from other fields. While the majority of the data provided in this paper center on suppression of
MYLK
expression and the resulting pathological significance, the more far-reaching findings are the in silico and RNA-seq datasets indicating that the NRF2-replication protein A1 (RPA1)-ARE-NRE complex transcriptionally represses other genes as well, again highlighting the broad scope and significance of NRF2 repression of target genes.
Facebook framed
Authors: Lev-On Azi
Published: October 2018

The study explores how Facebook was framed during the “tent protest” – the largest social protest in Israel’s history. Findings from of a content analysis of the local Israeli press indicate that Facebook was framed mainly as a political instrument assisting the protest, especially in the stages of recruitment, organization and dissemination of information to protesters. Alongside such positive framing, also evident, albeit less frequently, was negative framing that portrayed Facebook activities as incompatible with genuine political action, and portrayed the “Facebook generation” as lazy and spoiled.
Political myth as a legitimation strategy
Authors: Kranert Michael
Published: October 2018

Golden age myths as an answer to political crises are a recurrent phenomenon. This article demonstrates how the idea of a past golden age as the answer to a crisis of society was employed in the discourses of the Third Way: At the turn of the 20th century, the Social Democrats (SPD) in Germany and New Labour in Britain employed a golden age myth to define their politics. Analysing a corpus of texts from the Labour Party and the SPD between 1990 and 2005, this article demonstrates how global ideological trends are locally legitimized differently through the use of local political myths. The major contribution to the field of political discourse analysis lies in the discussion of mythopoesis as a legitimatory strategy, as well as in the analysis of the local adaptation of the golden age myth, which draws on Laclau’s discourse theory and its idea of empty signifiers.
Once upon a time
Authors: Pfeifer Hanna , Spencer Alexander
Published: October 2018

The article examines the romantic narratives told by the “Islamic State” in the propaganda online videos of foreign fighters. Employing a method of narrative analysis, based on insight from Literary Studies and Narratology, it holds that while narratives of jihad differ to “war on terror” narratives told in the West with regard to their content, narratives of jihad employ a very western romantic genre style. Focusing on the narrative elements of setting, characterisation and emplotment the article illustrates a romantic narrative of jihad which contains classical elements of a romantic story in which the everyday person is forced to become a hero in a legitimate struggle against an unjust order for the greater good and in aid of the down trodden. The article thereby aims to contribute to the debate on why such narratives of jihad have an appeal in certain parts of western society.
Black oxide coating and its effectiveness on prevention of hydrogen uptake
Authors: Ooi S. W. , Yan P. , Vegter R. H.
Published: October 2018

A simple thermal immersion test with constant heating rate is shown to be an effective method for investigating hydrogen uptake from the decomposing lubricant. It is proven that the black oxide coating can be used as a barrier to hydrogen uptake. Detailed microstructure and composition characterisation of the black oxide layer were also performed.
Studies of Bentonite Added Protein-Tannic Acid Multilayer Thin Films
Authors: Lau H H , Kiryukhin M V , Yakovlev N L , Ooi C P
Published: October 2018

Bentonite added in bovine serum albumin (BSA) increases the thickness of the multilayer film. BSA-TA multilayer thin films are built on silicon surface. The growths of the multilayer thin films are investigated by ellipsometry. The surface morphologies of the multilayer thin films are characterised with scanning electron microscopy (SEM). Both BSA-TA and BSA-Bentonite (BSAB)-TA layer-by-layer (LbL) assemblies exhibit linear growth behaviour. For all multilayer films studied here, a large amount of tannic acid molecules is eluted during washing, indicating weak binding and reversible adsorption on BSA surface. Oppositely, BSA absorb irreversibly on TA-terminated layer.
Design and modeling of a walking mechanism for the self-adapting pipeline robot
Authors: Yang Xiaocui , Bai Panfeng , Shen Xinmin , Li Zhizhong , Yin Qin
Published: October 2018

Self-adapting pipeline robot is widely used in many industrial fields and the walking mechanism is its critical part. According to the actual dimensional demand of a certain pipeline and the requirement of self-adapting pipeline robot, a walking mechanism is designed based on the double-cross structure and modelled through utilizing 3D modeling software. The walking mechanism can adjust its size to adapt to pipeline with different diameters. The workbench can be kept in the center of the pipeline by optimization of size of the double-cross structure. There are two driving wheels in the bottom and one driving wheel in the top to constitute three-point type, which can improve the stability and load capacity of the robot. The H-type driving wheel is adopted to improve stability and reliability of the contact between the wheel and the guide. Through optimizing parameters of the double-cross structure, the designed walking mechanism can meet the requirement of the pipeline with diameters from 480mm to 600mm. Furthermore, constructions of the walking mechanism are modelled by the Solidworks modeling software, which can verify the feasibility of the design. Design and modeling of the walking mechanism are propitious to give technical support to maintenance and repair of the pipeline.
Frontiers and Opportunities: Highlights of the 2nd Annual Conference of the Chinese Antibody Society
Authors: Zhang Hongyu , Deng Mi , Lin Peng , Liu Junjian , Liu Cheng , Strohl William R , Wang Shouye , Ho Mitchell
Published: October 2018

The Chinese Antibody Society (CAS) convened the second annual conference in Cambridge, MA, USA on 29 April 2018. More than 600 members from around the world attended the meeting. Invited speakers discussed the latest advancements in therapeutic antibodies with an emphasis on the progress made in China. The meeting covered a vast variety of topics including the current status of therapeutic antibodies, the progress of immuno-oncology, and biosimilars in China. The conference presentations also included the development of several novel antibodies such as antibodies related to weight loss, T-cell receptor-mimicking antibodies that target intracellular antigens, and tumor-targeting antibodies that utilize both innate and adaptive immune pathways. At the meeting, the CAS announced the launch of its official journal—Antibody Therapeutics—in collaboration with Oxford University Press. The conference was concluded by a panel discussion on how to bring a therapeutic drug developed in China to the USA for clinical trials.

Statement of Significance The CAS convened the second annual conference in Cambridge, MA, USA on 29 April 2018. The meeting covered a variety of topics, including therapeutic antibodies being tested in clinical trials, new antibodies (e.g., programmed cell death protein 1/programmed death-ligand 1 inhibitors) being developed in China, and T-cell receptor-mimicking antibodies that target intracellular antigens.
Liver tumorigenesis is promoted by a high saturated fat diet specifically in male mice and is associated with hepatic expression of the proto-oncogene Agap2 and enrichment of the intestinal microbiome with Coprococcus
Authors: Pedersen Kim B , Pulliam Casey F , Patel Aarshvi , Del Piero Fabio , Watanabe Tatiane T N , Wankhade Umesh D , Shankar Kartik , Hicks Chindo , Ronis Martin J
Published: October 2018

Liver cancer results in a high degree of mortality, especially among men. As fatty liver disease is a risk factor for development of hepatocellular carcinoma, we investigated the role of dietary fat type in tumor promotion by high-fat diets in mice after initiation with the chemical carcinogen diethyl nitrosamine. Tumor incidence and multiplicity were significantly greater in males than those in females. In males, fat type had complex effects on tumorigenesis. Preneoplastic foci were most prevalent in mice fed a polyunsaturated fat diet enriched in docosahexaenoic acid, whereas carcinomas and large visible liver tumors were significantly greater in mice fed a saturated fat diet made with cocoa butter relative to mice fed mono- or polyunsaturated fats. Different mechanisms thus seemed involved in early and late tumor promotion. The hepatic transcriptome and gut microbiome were assessed for traits associated with tumorigenesis. Hepatic expression of more than 20% of all genes was affected by sex, whereas fat type affected fewer genes. In males, the saturated fat diet induced expression of the proto-oncogene Agap2 and affected the expression of several cytochrome P450 genes, and genes involved in lipid, bile acid and fatty acid metabolism. The gut microbiome had a higher level of genus Akkermansia and a lower level of Firmicutes in females than in males. Males fed saturated fat had an altered microbiome, including an enrichment of the genus Coprococcus. In conclusion, sex and the dietary fat type affect the gut microbiome, the hepatic transcriptome and ultimately hepatic tumor growth.
The role of accelerated dental development on the occurrence of aberrant dental traits that indicate malocclusion
Authors: Dhamo Brunilda , Nguee Amanda M , Ongkosuwito Edwin M , Jaddoe Vincent W V , Wolvius Eppo B , Kragt Lea
Published: October 2018

Background

Timing of dental development might help orthodontists to optimize initiation of treatment and to prevent and intercept dental misalignment. This study examines the association between timing of dental development and aberrant dental traits such as crowding, impaction, and hypodontia.

Methods

This study was performed using 4446 ten-year-old children from a multiethnic birth cohort, the Generation R Study. Dental development was defined using the Demirjian method. Crowding, impaction, and hypodontia were ascertained from 2D and 3D pictures and radiographs. We built three series of logistic regression models to test the associations of dental age with crowding, impaction, and hypodontia. Similar models were built to investigate the associations of the developmental stages of each left mandibular tooth with crowding, impaction, and hypodontia.

Results

Inverse associations were found between every 1-year increase in dental age and the presence of crowding [odds ratio (OR) = 0.84, 95% confidence interval (CI): 0.79, 0.89], impaction of teeth (OR = 0.66, 95% CI: 0.52, 0.84), and hypodontia (OR = 0.52, 95% CI: 0.47, 0.56). Lower developmental stages of the second premolar were associated with the presence of crowding (OR = 0.90, 95% CI: 0.83, 0.98). Lower developmental stages of the second premolar (OR = 0.88, 95% CI: 0.79, 0.98), first molar (OR = 0.76, 95% CI: 0.65, 0.90), and the second molar (OR = 0.83, 95% CI: 0.73, 0.94) were associated with the presence of tooth impaction. Lower developmental stages of all mandibular teeth except the central incisor were associated with hypodontia (P < 0.05).

Conclusion

Accelerated dental development is associated with lower occurrence of crowding, impaction, and hypodontia.
Social Support and Preventive Healthcare Behaviors Among Couples in Later Life
Authors: Han Sae Hwang , Kim Kyungmin , Burr Jeffrey A
Published: October 2018

Background and Study Objectives

Intimate partners and close friends represent two major sources of social support that are central to one’s health and health behaviors in later life. The aim of this study was to examine dyadic linkages between perceived social support (from spouses and friends) and preventive healthcare behaviors among coupled-individuals.

Design and Methods

Prospective data from the Health and Retirement Study (2010, 2012) were used to analyze a sample of coupled-individuals (dyad N = 1,902). A series of multilevel logistic regression (actor–partner interdependence) models were estimated to evaluate whether perceived social support from spouses and friends was associated with the likelihood of using two common forms of preventive healthcare services (i.e., influenza vaccination and cancer screenings).

Results

Apart from the role of perceived support from spouse on flu vaccinations, wives’ preventive healthcare behaviors were unrelated to perceived social support. In contrast, husbands’ preventive healthcare behaviors showed consistent associations with perceived social support from friends for the 2-year observation period. Further, husbands’ receipt of prostate cancer screening was associated with wives’ perceptions of social support from spouse as well as friends.

Discussion and Implications

These findings contributed to our understanding of the health advantages associated with being in a marital relationship for preventive healthcare behaviors, especially for men. Future research should unpack the pathways through which social support of various forms is associated with obtaining needed preventive health services.