bluuebunny/crossref_metadata_2025 huggingface dataset:
Photothermally Triggered Shape‐Adaptable 3D Flexible Electronics
Authors: Du Xuemin , Cui Huanqing , Sun Bin , Wang Juan , Zhao Qilong , Xia Kai , Wu Tianzhun , Humayun Mark S.
Published: August 2017

Effective contact between flexible electronics and soft biological tissues, which may have different surface curvatures, for medical applications has long been a challenge. Here, this study reports a strategy for preparing shape‐adaptable 3D flexible electronics by combining photothermally responsive poly(N‐isopropylacrylamide)/gold nanorods (PNIPAM@AuNRs) composite hydrogels with conventional flexible microelectrode arrays (fMEAs). The fMEAs‐functionalized composite hydrogels are shape‐adaptable and can accommodate different surface geometries. Triggered remotely in seconds by near‐infrared (NIR) light at a wavelength of 808 nm, the composite hydrogel layer is grafted on the back side of the fMEAs shrinks to induce a desirable shape transformation in the fMEAs. By patterning the responsive hydrogel layer, the fMEAs can exhibit planar‐to‐twisted structural transformations in response to an external stimulus as a result of differential shrinkage and their elastic moduli. This strategy not only enables fMEAs to modify their shape to remotely accommodate unpredictable shapes of different surfaces by irradiation with NIR but also provides multiple architectures of 3D fMEAs upon stimulation. These photothermally responsive composite‐hydrogel‐based fMEAs may provide new methods for achieving wearable and implantable devices and facilitate deeper investigations into biological systems.
Decarbonylative Phosphorylation of Amides by Palladium and Nickel Catalysis: The Hirao Cross‐Coupling of Amide Derivatives
Authors: Liu Chengwei , Szostak Michal
Published: August 2017

Considering the ubiquity of organophosphorus compounds in organic synthesis, pharmaceutical discovery agrochemical crop protection and materials chemistry, new methods for their construction hold particular significance. A conventional method for the synthesis of C−P bonds involves cross‐coupling of aryl halides and dialkyl phosphites (the Hirao reaction). We report a catalytic deamidative phosphorylation of a wide range of amides using a palladium or nickel catalyst giving aryl phosphonates in good to excellent yields. The present method tolerates a wide range of functional groups. The reaction constitutes the first example of a transition‐metal‐catalyzed generation of C−P bonds from amides. This redox‐neutral protocol can be combined with site‐selective conventional cross‐coupling for the regioselective synthesis of potential pharmacophores. Mechanistic studies suggest an oxidative addition/transmetallation pathway. In light of the importance of amides and phosphonates as synthetic intermediates, we envision that this Pd and Ni‐catalyzed C−P bond forming method will find broad application.
Palladium(II) complexes bearing N‐alkylpiperidoimidazolin‐2‐ylidene derivatives: Effect of alkyl chain length of ligands on catalytic activity
Authors: Çakır Sinem , Türkmen Gülşah , Türkmen Hayati
Published: August 2017

A series of piperidoimidazolinium salts which differ in the chain lengths (butyl, octyl, dodecyl, octadecyl) and their Pd–N‐heterocyclic carbene complexes with pyridine were synthesized and characterized using elemental analysis and spectroscopic methods. The effects of these ligands on catalyst activation and the performance of the complexes were studied in Suzuki–Miyaura reactions of arylboronic acid with aryl chlorides. The complex with the ligand having the longest chain length was found to be most active. The results demonstrated that the length of the alkyl chain of the piperidoimidazolin‐2‐ylidene controlled the dispersion and composition of the nanoparticles and it affected the catalytic activity. The impact of alkyl chain length of piperidoimidazolin‐2‐ylidene on the Suzuki–Miyaura reactions of arylboronic acid with aryl halides was systematically investigated.
Dimethyltin(IV) complexes derived from hydroxamic acid and acylhydrazone ligands: Synthesis, DNA/bovine serum albumin interaction and cytotoxicity
Authors: Liu Kai , Chang Guoliang , Yan Hui , Li Zhen , Hong Min , Niu Meiju
Published: August 2017

Two novel dimethyltin(IV) complexes, Me2SnL1(PyCOO)(MeOH) (1) and Me2SnL2 (2) (HL1 = 4‐pyridinehydroxamic acid and H2L2 = 2‐hydroxy‐N′‐[(2‐hydroxy‐5‐chlorophenyl)methylidene]benzoylhydrazone), were synthesized and characterized using elemental analyses, Fourier transform infrared and NMR (1H, 13C) spectroscopies and single‐crystal X‐ray diffraction. In complex 1 the geometry around the tin atom is a six‐coordinated distorted octahedral configuration, while complex 2 exhibits five‐coordinated distorted trigonal bipyramid geometry. Preliminary in vitro cytotoxicity studies with two human cancer cell lines (HeLa and A549) using MTT assay show that complex 1 is more potent than complex 2. The interactions of the two complexes with calf thymus DNA and bovine serum albumin were also investigated using UV–visible absorption spectral, thermal denaturation and viscosity measurements and docking analysis. Investigations indicate that the structures of the mixed ligands play an important role in the properties of the dimethyltin(IV) complexes, and, to some extent, the antitumor activities of the complexes are partly related to interactions with DNA and some proteins in cancer cells.
Polystyrene‐supported Pd(II)–N‐heterocyclic carbene complex as a heterogeneous and recyclable precatalyst for cross‐coupling of acyl chlorides with arylboronic acids
Authors: Movassagh Barahman , Hajizadeh Fatemeh , Mohammadi Elmira
Published: August 2017

Palladium‐catalysed cross‐coupling reaction of aroyl chlorides with arylboronic acids was achieved in the presence of polystyrene‐supported palladium(II)–N‐heterocyclic carbene complex, using K2CO3 in acetone–water, providing diaryl ketones in high yields. Furthermore, the heterogeneous catalyst could be reused up to four times without significant loss of activity.
Dynamic Self‐Assembly of Gold/Polymer Nanocomposites: pH‐Encoded Switching between 1D Nanowires and 3D Nanosponges
Authors: Zhang Qi , Xu Tian‐Yi , Zhao Cai‐Xin , Jin Wei‐Hang , Wang Qian , Qu Da‐Hui
Published: August 2017

The design of tunable dynamic self‐assembly of nanoparticles with switchable assembled dimensions and morphologies is a challenging goal whose realization is vital for the evolution of smart nanomaterials. Herein, we report on chitosan polymer as an effective supramolecular “glue” for aldehyde‐modified Au nanoparticles to reversibly modulate the states of self‐assembled nanocomposites. By simultaneous integration of dynamic covalent Schiff base interactions and noncovalent hydrogen bonds, the chitosan/Au nanocomposites could reversibly transform their assembled morphologies from one‐dimensional nanowires to three‐dimensional nanosponges in response to the variation of pH value. Moreover, the obtained nanosponges could be used as an efficient pH‐controlled cargo release system.
Risk assessment of failure of rock bolts in underground coal mines using support vector machines
Authors: Jiang Peng , Craig Peter , Crosky Alan , Maghrebi Mojtaba , Canbulat Ismet , Saydam Serkan
Published: August 2017

In recent years, there has been an increasing incidence of failure of rock bolts due to stress corrosion cracking and localized corrosion attack in Australian underground coal mines. Unfortunately, prediction of the risk of failure from results obtained from laboratory testing is not necessarily reliable because it is difficult to properly simulate the mine environment. An alternative way of predicting failure is to apply machine learning methods to data obtained from underground mines. In this paper, support vector machines are built to predict failure of bolts in complex mine environments. Feature transformation and feature selection methods are applied to extract useful information from the original data. A dataset, which had continuous features and spatial data, was used to test the proposed model. The results showed that principal component analysis‐based feature transformation provides reliable risk prediction.
Tagfalter‐Monitoring fördert fächerübergreifenden Unterricht
Authors: Ulbrich Karin , Kühn Elisabeth , Settele Josef
Published: August 2017

Die Teilnahme an einem Schmetterlingsmonitoring verbindet Naturerlebnisse mit Wissenserwerb, Datenauswertung und eigenem Handeln. Damit wird das Verständnis für komplexe Zusammenhänge in unserer Umwelt bei Schülerinnen und Schülern verschiedener Altersstufen gefördert.
Planet 3.0 – Klima. Leben. Zukunft
Authors: Högermann Christiane
Published: August 2017

Eine chronologische Wanderung durch 650 Millionen Jahre Erdgeschichte in sieben Kapiteln sowie zu der (klimatisch) prognostizierbaren Zukunft unseres Planeten erwartet den Besucher in dieser Ausstellung. Sie dokumentiert die permanente Wechselhaftigkeit der Erde und spiegelt die aktuelle Klimaforschung der vergangenen circa zehn Jahre wider.
Dose‐escalated radiation therapy is associated with better overall survival in patients with bone metastases from solid tumors: a propensity score‐matched study
Authors: Chou Yung‐Chih , Lin Chien‐Yu , Pai Ping‐Ching , Tseng Chen‐Kan , Hsieh Cheng‐En , Chang Kai‐Ping , Hsu Cheng‐Lung , Liao Chun‐Ta , Wang Chun‐Chieh , Chin Shy‐Chyi , Yen Tzu‐Chen , Ho Tsung‐Ying , Hong Ji‐Hong , Lei Kin‐Fong , Chang Joseph Tung‐Chieh , Tsang Ngan‐Ming
Published: August 2017

We aimed to compare the overall survival (OS) of patients with bone metastases (BM) from solid tumors after standard‐dose radiotherapy ([RT]; 30 Gy administered in 10 fractions; EQD2Gy = 32.5 Gy) and dose‐escalated RT (EQD2Gy > 32.5 Gy). We retrospectively reviewed the clinical charts of 1795 patients (median age, 62.3 years; age range, 18–96 years) with BM from solid tumors who were referred for RT to our institute between 2000 and 2013. These patients were assigned to the standard‐dose (n = 1125; 63%) and dose‐escalated (n = 670; 37%) RT groups. OS, estimated as the duration between the first RT session and death, served as the main outcome measure. The dose‐escalated RT group had a significantly better OS than the standard‐dose RT group (P = 0.000). After allowing potential confounders in multivariate analysis, the RT dose retained its independent association with OS (hazard ratio [HR], 0.837; 95% confidence interval [CI], 0.753–0.929, P = 0.001). After propensity score matching of the baseline characteristics of both groups, RT dose retained its independent association with OS (HR, 0.887; 95% CI, 0.737–0.951; P = 0.011) on multivariate analysis. Dose‐escalated RT exerted more favorable effects on OS in patients with non‐lung cancer, those without multiple metastases, those without symptoms, and those with favorable prognosis. Dose‐escalated RT was significantly associated with better OS in patients with BM from solid malignancies, particularly among those with non‐lung cancer, those without multiple metastases, those without symptoms, and those with favorable prognosis.
Profiling Protein S‐Sulfination with Maleimide‐Linked Probes
Authors: Kuo Yu‐Hsuan , Konopko Aaron M. , Borotto Nicholas B. , Majmudar Jaimeen D. , Haynes Sarah E. , Martin Brent R.
Published: August 2017

Cysteine residues are susceptible to oxidation to form S‐sulfinyl (R‐SO2H) and S‐sulfonyl (R‐SO3H) post‐translational modifications. Here we present a simple bioconjugation strategy to label S‐sulfinated proteins by using reporter‐linked maleimides. After alkylation of free thiols with iodoacetamide, S‐sulfinated cysteines react with maleimide to form a sulfone Michael adduct that remains stable under acidic conditions. Using this sequential alkylation strategy, we demonstrate differential S‐sulfination across mouse tissue homogenates, as well as enhanced S‐sulfination following pharmacological induction of endoplasmic reticulum stress, lipopolysaccharide stimulation, and inhibitors of the electron transport chain. Overall, this study reveals a broadened profile of maleimide reactivity across cysteine modifications, and outlines a simple method for profiling the physiological role of cysteine S‐sulfination in disease.
Resuscitative endovascular balloon occlusion of the aorta as an adjunct for hemorrhagic shock due to uterine rupture: a case report
Authors: Okada Asami , Nakamoto Osamu , Komori Maya , Arimoto Hideki , Rinka Hiroshi , Nakamura Hiroaki
Published: August 2017

Key Clinical Message

Resuscitative endovascular balloon occlusion of the aorta (REBOA) is a life‐saving procedure used to control bleeding and maintain blood pressure temporarily in traumatic hemorrhagic shock. Uterine rupture and placenta accreta provoke uncontrollable massive hemorrhaging. REBOA may be useful for hemodynamic stabilization to prevent cardiac arrest in high‐risk pregnancy.
Synthesis of Ladder Polymers: Developments, Challenges, and Opportunities
Authors: Teo Yew Chin , Lai Holden W. H. , Xia Yan
Published: August 2017

Ladder polymers are unique in that their backbones consist of fused rings with adjacent rings having two or more atoms in common. The restriction of bond rotations in rigid ladder polymers greatly limits their conformational freedom, leading to many intriguing and unique properties. As a non‐traditional type of polymers, rigid ladder polymers are of great fundamental interest and technical importance as advanced materials for applications such as membrane gas separation and organic electronics. Ladder polymers can be divided into non‐conjugated (with kinked conformations) and conjugated (with planar conformations) structures. Their synthesis can be broadly classified into two general strategies: direct ladder polymerization, and zipping of a linear precursor polymer. This Concept article outlines the historical development of ladder polymers and the chemical strategies used for their synthesis; highlights the challenges associated with their synthesis and characterization, and presents opportunities and outlooks for this unique and intriguing type of polymers.
Simultaneous Degradation and Removal of CrVI from Aqueous Solution with Zr‐Based Metal–Organic Frameworks Bearing Inherent Reductive Sites
Authors: Wang Zhe , Yang Jian , Li Yongsheng , Zhuang Qixin , Gu Jinlou
Published: August 2017

Given the serious harm of CrVI to human health, development of efficient techniques for its degradation and subsequent in situ adsorptive removal is highly desirable. Herein, UiO‐66 type metal–organic frameworks (MOFs) integrated with various hydroxyl groups (UiO‐66, UiO‐66‐OH, and UiO‐66‐(OH)2) were successfully explored for the efficient decontamination of CrVI from aqueous solution. The abundant hydroxyl groups in organic ligands not only served as reductive sites for the degradation of CrVI to less toxic CrIII but also acted as inherent anchorages for the efficient capture of CrIII. Thanks to their inherent hydroxyl groups and high porosity, UiO‐66‐(OH)2 presented almost complete removal of Cr species in simulated industrial wastewater. The total Cr content could be reduced from 5 ppm to 48 ppb under optimized adsorption conditions, which is much lower than the limits of total Cr in drinking water established by the US Environmental Protection Agency (EPA). These outstanding CrVI decontamination features, combined with the exceptional chemical stability as well as high porosity prefigured the great potentials of the current adsorbents for the remediation of real‐world CrVI‐containing industrial wastewater.
Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6–4 Thymine–Thymine Photodimerization in a DNA Duplex
Authors: Conti Irene , Martínez‐Fernández Lara , Esposito Luciana , Hofinger Siegfried , Nenov Artur , Garavelli Marco , Improta Roberto
Published: August 2017

The T–T photodimerization paths leading to the formation of cyclobutane pyrimidine dimer (CPD) and 6–4 pyrimidine pyrimidone (64‐PP), the two main DNA photolesions, have been resolved for a T–T step in a DNA duplex by two complementary state‐of‐the‐art quantum mechanical approaches: QM(CASPT2//CASSCF)/MM and TD‐DFT/PCM. Based on the analysis of several different representative structures, we define a new‐ensemble of cooperating geometrical and electronic factors (besides the distance between the reacting bonds) ruling T–T photodimerization in DNA. CPD is formed by a barrierless path on an exciton state delocalized over the two bases. Large interbase stacking and shift values, together with a small pseudorotation phase angle for T at the 3′‐end, favor this reaction. The oxetane intermediate, leading to a 64‐PP adduct, is formed on a singlet T→T charge‐transfer state and is favored by a large interbase angle and slide values. A small energy barrier (<0.3 eV) is associated to this path, likely contributing to the smaller quantum yield observed for this process. Eventually, a clear directionality is always shown by the electronic excitation characterizing the singlet photoactive state driving the photodimerization process: an exciton that is more localized on T3 and a 5′‐T→3′‐T charge transfer for CPD and oxetane formation, respectively, thus calling for specific electronic constraints.
Estimation of optical rotation of γ‐alkylidenebutenolide, cyclopropylamine, cyclopropyl‐methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach
Authors: Shahzadi Iram , Shaukat Aqsa , Zara Zeenat , Irfan Muhammad , Eliasson Bertil , Ayub Khurshid , Iqbal Javed
Published: August 2017

Computing the optical rotation of organic molecules can be a real challenge, and various theoretical approaches have been developed in this regard. A benchmark study of optical rotation of various classes of compounds was carried out by Density Functional Theory (DFT) methods. The aim of the present research study was to find out the best‐suited functional and basis set to estimate the optical rotations of selected compounds with respect to experimental literature values. Six DFT functional LSDA, BVP86, CAM‐B3LYP, B3PW91, and PBE were applied on 22 different compounds. Furthermore, six different basis sets, i.e., 3‐21G, 6‐31G, aug‐cc‐pVDZ, aug‐cc‐pVTZ, DGDZVP, and DGDZVP2 were also applied with the best‐suited functional B3LYP. After rigorous effort, it can be safely said that the best combination of functional and basis set is B3LYP/aug‐cc‐pVTZ for the estimation of optical rotation for selected compounds.
Crowders and Cosolvents—Major Contributors to the Cellular Milieu and Efficient Means to Counteract Environmental Stresses
Authors: Gao Mimi , Held Christoph , Patra Satyajit , Arns Loana , Sadowski Gabriele , Winter Roland
Published: August 2017

The free energy and conformational landscape of biomolecular systems as well as biochemical reactions depend not only on temperature and pressure, but also on the particular solution conditions. Such conditions include the effects of cosolvents (for example osmolytes) and macromolecular crowding, which are crucial components to understand the energetics and kinetics of biological processes in living system. Such conditions are also important for the understanding of many debilitating diseases, such as those where misfolding and amyloid formation of proteins are involved. Moreover, understanding their effects on biomolecular processes is prerequisite for designing industrially relevant enzymatic reactions, which seldom take place under neat conditions. Here, we review and discuss experimental and theoretical studies on the characterization of cosolvent and crowding induced effects in biologically relevant systems, approaching even the complexity of living organisms. In particular, we focus on cosolvent and crowding effects on the conformational equilibrium and folding kinetics of proteins and nucleic acids as well as on enzymatic reactions, including their effects on the temperature and pressure dependence of these processes. By presenting a few representative examples, we show how such effects are unveiled and described in thermodynamic and kinetic terms.
Upconversion‐Nanoparticle‐Assisted Radical Polymerization at λ=974 nm and the Generation of Acidic Cations
Authors: Chen Zhijun , Oprych Dennis , Xie Chaoming , Kutahya Ceren , Wu Si , Strehmel Bernd
Published: August 2017

Upconversion nanoparticles (UCNPs) sensitised photolytic cleavage of the blue/UV photoinitiator bis(4‐methoxybenzoyl) diethyl germanium (1). 1 initiated radical photopolymerisation in combination with NaYF4:TmYb@NaYF4 UCNPs. A λ=974 nm near‐infrared (NIR) laser served as the excitation source to generate blue and UV light. In addition, a metal‐free photo‐ATRP system (ATRP=atom transfer radical polymerisation), composed of iso‐propyl thioxanthone (ITX), N,N,N′,N′′,N′′‐pentamethyldiethylenetriamine (PMDETA) and α‐bromo(iso‐butyl) ethylester (α‐BrBuEt) was used instead of 1. This resulted in a significant smaller polydispersity compared to the UCNP/1 system. Control of polymerization was successfully demonstrated by means of a chain extension experiment showing control of chain termination. For the first time, we demonstrated photolytic formation of acidic cations in such NIR UCNP systems composed of an ITX/iodonium photoinitiator for the sensitized generation of acidic cations. In addition, 1 also resulted in crosslinking of 1,6‐hexanediol diacrylate (HDDA) in combination with UCNPs and NIR laser excitation. UV filter materials such as TiO2 do not significantly interfere with crosslinking.
Numerical and analytic study of rough surface morphology on the angular distribution of eroded impurity
Authors: Shi Quan , Dai Shuyu , Kirschner A. , Wang Dezhen
Published: August 2017

The impact of rough surface morphology on the angular distribution of eroded impurities has been investigated with the three‐dimensional (3D) rough surface code SURO and a newly developed analytic model. The property of the rough surface structure can be described by the shadow angle of the rough surface in SURO, which is defined as the ratio of the horizontal characteristic length to the initial surface roughness. The SURO simulation results show that the influence of the rough surface on the angular distribution of eroded impurities comes into play when the shadow angle is larger than a threshold value. The larger shadow angle of the rough surface leads to a stronger shift of the angular distribution of the eroded impurities. Different rough surface topographies have been used in the SURO code to check the angular distribution of the eroded impurities. It is found that the shift tendency of the angular distribution is similar for different structures of the rough surface. Based on the numerical modelling results, an analytical model has been developed to investigate the impact of the shadow angle on the angular distribution of the eroded impurities, which shows the consistent result as the SURO simulations.
Policy Stability in Climate Governance: The case of the United Kingdom
Authors: Rietig Katharina , Laing Timothy
Published: August 2017

‘Super‐wicked’ problems such as climate change require ambitious policies within stable policy frameworks. Key for policy stability is to disincentivise future reversals to carbon‐intensive lifestyles resulting in unstoppable climate change. It requires lock‐in to a low‐carbon development trajectory, requires increasing popular support, and needs to be self‐reinforcing, with reversal costs rising over time as benefits increase. In parliamentary political systems (e.g. the UK), policies emerge more easily but are more difficult to maintain given that shifting political majorities can result in policy U‐turns, resulting in uncertainties for investment in low‐carbon transitions. We examine what factors determine policy stability in UK climate change policy that aims to reduce CO2 emissions by 85–90 per cent by 2050. Policy stability depends on favourable public opinion and the political system. In the case of parliamentary democracies the extent to which policy is embedded into a multilevel governance institutional framework and political cross‐party consensus is particularly important for stability. Copyright © 2017 John Wiley & Sons, Ltd and ERP Environment
Expanding the Family of Pyrazole‐Bridged Mixed‐Spin and Mixed‐Valence Tetranuclear [2 × 2] Iron Grid Complexes
Authors: Tong Jin , Demeshko Serhiy , Dechert Sebastian , Meyer Franc
Published: August 2017

The new bis(tridentate) compartmental proligand 3,5‐bis[6‐(1‐methyl‐1H‐imidazole‐2‐yl)pyrid‐2‐yl]pyrazole (HLim) was synthesized and used for the self‐assembly of a rugged tetranuclear [2 × 2] Fe4 grid complex [FeII4Lim4](ClO4)4 (1), which readily forms upon reaction of HLim with Fe(ClO4)2·6H2O in the presence of a base (NaOtBu). According to cyclic voltammetry, all‐ferrous 1 can be sequentially oxidized in four steps, with pronounced stability of the twice‐oxidized dimixed‐valent form [FeII2FeIII2Lim4]6+. Treatment of 1 with the oxidant AgClO4 yielded the dimixed‐valent molecular grid [FeII2FeIII2Lim4](ClO4)6 (2) and an unusual heterometallic grid [FeIII2(AgI2)2Lim4](ClO4)6. (3), depending on reaction conditions. 3 can also be synthesized via the intermediate “corner complex“ [FeII(HLim)2](ClO4)2. Complexes 1, 2 and 3 were characterized by single‐crystal X‐ray diffraction analysis as well as by SQUID magnetometry and Mössbauer spectroscopy. 1 is shown to adopt a dimixed‐spin trans‐[HS‐LS‐HS‐LS] configuration (HS: high‐spin; LS: low‐spin) while 2 features ferromagnetic coupling in a trans‐[FeIII(LS)‐FeII(HS)‐FeIII(LS)‐FeII(HS)] configuration. Correlations between structural parameters and magnetic properties are analyzed and discussed in comparison with previously reported Fe4 grids based on related pyrazole‐bridged ligands.
N‐Aryl‐9,10‐phenanthreneimines as Scaffolds for Exploring Noncovalent Interactions: A Structural and Computational Study
Authors: Farrell David , Kingston Samuel J. , Tungulin Dmitry , Nuzzo Stefano , Twamley Brendan , Platts James A. , Baker Robert J.
Published: August 2017

A series of 10‐[(4‐halo‐2,6‐diisopropylphenyl)imino]phenanthren‐9‐ones and derivatives of the phenanthrene‐9,10‐dione ligand have been synthesised and structurally characterised to explore two types of noncovalent interactions, namely the influence of the steric bulk upon the resulting C–H···π and π‐stacking interactions and halogen bonding. Selected noncovalent interactions have additionally been analysed by DFT and AIM techniques. No halogen bonding has been observed in these systems, but X lone pair···π, C–H···O=C and C–H···π interactions are the prevalent ones in the halogenated systems. Removal of the steric bulk in N‐(2,4,6‐trimethylphenyl)‐9,10‐iminophenanthrenequinone affords different noncovalent interactions, but the C–H···O=C hydrogen bonds are observed. Surprisingly, in N‐(2,6‐dimethylphenyl)‐9,10‐iminophenanthrenequinone and N‐(phenyl)‐9,10‐iminophenanthrenequinone these C–H···O=C hydrogen bonds are not observed. However, they are observed in the related 2,6‐di‐tert‐butylphenanthrene‐9,10‐dione. The π‐interactions in dimers extracted from the crystal structures have been analysed by DFT and AIM. Spectroscopic investigations are also presented and these show only small perturbations to the O=C–C=N fragment.
Sources of uncertainty in the NRCS CN model: Recognition and solutions
Authors: Durán‐Barroso Pablo , González Javier , Valdés Juan B.
Published: August 2017

The Natural Resources Conservation Service Curve Number model is one of the most recognizable procedures in the field of rainfall–run‐off estimation. It has been widely applied for different purposes in hydrological models. In spite of its widespread use, some uncertainties have not even clarified and must be examined for its proper application. Particularly, choosing the most representative rainfall–run‐off events, and the coefficient λ that relates the parameters of the model (curve number CN and initial abstraction Ia). In this research, an advanced analysis is developed to evaluate the influence of λ for a set of representative watersheds of the Agricultural Research Service of the United Stated Department of Agriculture. They are characterized by different soil properties, land uses, and climatic conditions. Finally, 2 novel methodologies for the selection of the most representative rainfall–run‐off events and for the adaptation of coefficient λ are included, based on the pattern of rainfall distribution.
Service quality, satisfaction, and customer loyalty in Airbnb accommodation in Thailand
Authors: Priporas Constantinos‐Vasilios , Stylos Nikolaos , Vedanthachari Lakshmi Narasimhan , Santiwatana Pruit
Published: August 2017

This paper investigates service quality, customer satisfaction, and loyalty in Airbnb accommodation. A self‐administered questionnaire was distributed to a nonprobability sample of 202 international tourists in Phuket, Thailand, which is one of the top tourist destinations worldwide. The results verify that a positive relationship among service quality, customer satisfaction, and loyalty exists and that satisfaction partially mediates the relationship between service quality and loyalty. Furthermore, the paper suggests key steps managers could take to enhance customer experience in a way that would benefit the lodging industry and the destinations.
Peer pressure and social comparisons with heterogeneous ability
Authors: Bonein Aurélie
Published: August 2017

When workers' efforts are not contractible, we investigate whether the display of workers' efforts to coworkers influences wage and effort decisions. We find that employers mainly increase the wages offered to the more valuable workers when they are observed that increases the difference in wages in such setting. We find evidence of peer pressure and strategic complementarity in efforts. Additionally, low‐ability workers are more sensitive to peer pressure than their more productive coworkers, and these workers exert less effort with increases in the reciprocity of their coworkers. Finally, the display of workers' efforts to coworkers is detrimental to the employer's payoff but enhances efficiency.
Pediatric healthcare costs for patients with 22q11.2 deletion syndrome
Authors: Benn Peter , Iyengar Sushma , Crowley Terrence Blaine , Zackai Elaine H. , Burrows Evanette K. , Moshkevich Solomon , McDonald‐McGinn Donna M. , Sullivan Kathleen E. , Demko Zachary
Published: August 2017

Background

The 22q11.2 deletion syndrome is a variably expressed disorder that can include cardiac, palate, and other physical abnormalities, immunodeficiency, and hypocalcemia. Because of the extreme variability in phenotype, there has been no available estimate of the total medical expenditure associated with the average case.

Methods

We have developed a model to estimate the cost from the time of diagnosis to age 20. Costs were based on patients seen at a specialty center but also considered those components of care expected to have been provided by external healthcare facilities. Expense was based on billed medical charges extracted from the electronic medical billing system for all patients with a diagnosis of DiGeorge or velocardiofacial syndrome from 1993–2015. Expenditures included maternal prenatal care directly related to an affected pregnancy, molecular/cytogenetic diagnosis, consultations, surgery, and/or other treatment and management. Most mental health services (except inpatient), therapy related to cognitive, behavioral, speech, pharmacy, and nonmedical costs (special education, vocational, respite, lost earnings) were not included.

Results

Data were available for 642 patients with 50.7% diagnosed prenatally or in the first year of life. The average cost for a patient was $727,178. Costs were highest for patients ascertained prenatally ($2,599,955) or in the first year of life ($1,043,096), those with cardiac abnormalities or referred for cardiac evaluation ($751,535), and patients with low T‐cell counts ($1,382,222).

Conclusion

This study demonstrates that there are significant medical costs associated with 22q11.2 deletion syndrome.
Registration free automatic identification of gold fiducial markers in MRI target delineation images for prostate radiotherapy
Authors: Gustafsson Christian , Korhonen Juha , Persson Emilia , Gunnlaugsson Adalsteinn , Nyholm Tufve , Olsson Lars E.
Published: August 2017

Purpose

The superior soft tissue contrast of magnetic resonance imaging (MRI) compared to computed tomography (CT) has urged the integration of MRI and elimination of CT in radiotherapy treatment (RT) for prostate. An intraprostatic gold fiducial marker (GFM) appears hyperintense on CT. On T2‐weighted (T2w) MRI target delineation images, the GFM appear as a small signal void similar to calcifications and post biopsy fibrosis. It can therefore be difficult to identify the markers without CT. Detectability of GFMs can be improved using additional MR images, which are manually registered to target delineation images. This task requires manual labor, and is associated with interoperator differences and image registration errors. The aim of this work was to develop and evaluate an automatic method for identification of GFMs directly in the target delineation images without the need for image registration.

Methods

T2w images, intended for target delineation, and multiecho gradient echo (MEGRE) images intended for GFM identification, were acquired for prostate cancer patients. Signal voids in the target delineation images were identified as GFM candidates. The GFM appeared as round, symmetric, signal void with increasing area for increasing echo time in the MEGRE images. These image features were exploited for automatic identification of GFMs in a MATLAB model using a patient training dataset (n = 20). The model was validated on an independent patient dataset (n = 40). The distances between the identified GFM in the target delineation images and the GFM in CT images were measured. A human observatory study was conducted to validate the use of MEGRE images.

Results

The sensitivity, specificity, and accuracy of the automatic method and the observatory study was 84%, 74%, 81% and 98%, 94%, 97%, respectively. The mean absolute difference in the GFM distances for the automatic method and observatory study was 1.28 ± 1.25 mm and 1.14 ± 1.06 mm, respectively.

Conclusions

Multiecho gradient echo images were shown to be a feasible and reliable way to perform GFM identification. For clinical practice, visual inspection of the results from the automatic method is needed at the current stage.
SpinDynamica: Symbolic and numerical magnetic resonance in a Mathematica environment
Authors: Bengs Christian , Levitt Malcolm H.
Published: August 2017

SpinDynamica is a set of Mathematica packages for performing numerical and symbolic analysis of a wide range of magnetic resonance experiments and phenomena. An overview of the SpinDynamica architecture and functionality is given, with some simple representative examples.
Coupled hydromechanical‐fracture simulations of nonplanar three‐dimensional hydraulic fracture propagation
Authors: Gupta P. , Duarte C. A.
Published: August 2017

This paper presents an algorithm and a fully coupled hydromechanical‐fracture formulation for the simulation of three‐dimensional nonplanar hydraulic fracture propagation. The propagation algorithm automatically estimates the magnitude of time steps such that a regularized form of Irwin's criterion is satisfied along the predicted 3‐D fracture front at every fracture propagation step.

A generalized finite element method is used for the discretization of elasticity equations governing the deformation of the rock, and a finite element method is adopted for the solution of the fluid flow equation on the basis of Poiseuille's cubic law. Adaptive mesh refinement is used for discretization error control, leading to significantly fewer degrees of freedom than available nonadaptive methods. An efficient computational scheme to handle nonlinear time‐dependent problems with adaptive mesh refinement is presented. Explicit fracture surface representations are used to avoid mapping of 3‐D solutions between generalized finite element method meshes. Examples demonstrating the accuracy, robustness, and computational efficiency of the proposed formulation, regularized Irwin's criterion, and propagation algorithm are presented.
Complex malformations involving the fetal body wall – definition and classification issues
Authors: Bijok Julia , Massalska Diana , Kucińska‐Chahwan Anna , Posiewka Anna , Ilnicka Alicja , Jakiel Grzegorz , Roszkowski Tomasz
Published: August 2017

Objective

The objective of the study is to analyse the sonographic features, cytogenetic results and pregnancy outcomes in complex malformations involving the body wall in a large cohort of fetuses with regard to different definitions proposed in the literature.

Method

A retrospective study on 96 fetuses with complex malformations comprising ventral wall, craniofacial structures, limbs and umbilical cord that were evaluated between 1997 and 2015.

Results

The most common sonographic finding was an extensive ventral wall defect (95.8%; 92/96) comprising liver (94.6%; 87/92), intestine (82.6%; 76/92), heart (17.4%; 16/92) and bladder (8.7%; 8/92). Acrania and encephalocoele were observed in 24 and 9 fetuses (25.0%, 24/96; 9.4%, 9/96), respectively. Limb anomalies were present in 54 fetuses (56.3%; 54/96). Rudimentary or absent umbilical cord was observed in 62 fetuses (64.6%; 62/96). In 79 fetuses, there were additional multiple structural anomalies detected prenatally. None of the currently used definitions encompasses all possible phenotypes of body wall defects present in our cohort. Chromosomal aberrations were seen in 8 out of 60 cases with conclusive cytogenetic result (13.3%, 8/60).

Conclusion

Chromosomal anomalies are common, and karyotyping should be offered. There is a need for a more rigorous classification of complex malformations in order to better understand the underlying pathophysiology. © 2017 John Wiley & Sons, Ltd.
Spontaneous reporting of suspected narcolepsy after vaccination against pandemic influenza A (H1N1) in Germany
Authors: Oberle Doris , Pavel Jutta , Keller‐Stanislawski Brigitte
Published: August 2017

Purpose

We aimed at investigating whether, in Germany, the number of individual case safety reports (ICSR) of confirmed narcolepsy following Pandemrix® vaccination notified to the Paul‐Ehrlich‐Institut (PEI, German Federal Institute for Vaccines and Biomedicines) was higher than expected when compared with the prepandemic background incidence rates.

Methods

ICSR of narcolepsy after vaccination with Pandemrix® notified to the PEI until September 2016 were reviewed and validated according to the criteria of narcolepsy defined by the Brighton Collaboration (BC). Cases fulfilling the criteria of BC levels of diagnostic certainty 1 to 4a with symptoms onset after vaccination with Pandemrix® were eligible. Adjustment for underreporting was performed with cases of narcolepsy recruited within the scope of the German Narcolepsy Study using capture‐recapture methods. An observed versus expected (OvE) analysis was conducted based on adjusted case numbers using risk windows for symptoms onset within 4 and 6 months following vaccination.

Results

By the end of September 2016, a total of 85 ICSR of narcolepsy after vaccination with Pandemrix® had been notified to the PEI 52 of which were eligible. The OvE estimates for the 4 and 6 months risk windows were 3.8 (95% CI: 2.6–5.4) and 2.8 (95% CI: 2.0–3.9), respectively. The number of excess cases was higher in children and adolescents (15‐fold and 11.7‐fold increased OvE estimate) than in adults (2.1‐fold and 1.5‐fold increased estimate).

Conclusions

Compared with the prepandemic background incidence rate, the number of incident narcolepsy cases was 3.8‐fold and 2.8‐fold as high.
Stability of linear stochastic delay differential equations with infinite Markovian switchings
Authors: Song Ruili , Zhu Quanxin
Published: August 2017

This paper investigates the stability of linear stochastic delay differential equations with infinite Markovian switchings. Some novel exponential stability criteria are first established based on the generalized It
formula and linear matrix inequalities. Then, a new sufficient condition is proposed for the equivalence of 4 stability definitions, namely, asymptotic mean square stability, stochastic stability, exponential mean square stability with conditioning, and exponential mean square stability. In particular, our results generalize and improve some of the previous results. Finally, two examples are given to illustrate the effectiveness of the proposed results.
Mediation analysis for a survival outcome with time‐varying exposures, mediators, and confounders
Authors: Lin Sheng‐Hsuan , Young Jessica G. , Logan Roger , VanderWeele Tyler J.
Published: August 2017

We propose an approach to conduct mediation analysis for survival data with time‐varying exposures, mediators, and confounders. We identify certain interventional direct and indirect effects through a survival mediational g‐formula and describe the required assumptions. We also provide a feasible parametric approach along with an algorithm and software to estimate these effects. We apply this method to analyze the Framingham Heart Study data to investigate the causal mechanism of smoking on mortality through coronary artery disease. The estimated overall 10‐year all‐cause mortality risk difference comparing “always smoke 30 cigarettes per day” versus “never smoke” was 4.3 (95% CI = (1.37, 6.30)). Of the overall effect, we estimated 7.91% (95% CI: = 1.36%, 19.32%) was mediated by the incidence and timing of coronary artery disease. The survival mediational g‐formula constitutes a powerful tool for conducting mediation analysis with longitudinal data.
Laser‐Induced Focused Ultrasound for Cavitation Treatment: Toward High‐Precision Invisible Sonic Scalpel
Authors: Lee Taehwa , Luo Wei , Li Qiaochu , Demirci Hakan , Guo L. Jay
Published: August 2017

Beyond the implementation of the photoacoustic effect to photoacoustic imaging and laser ultrasonics, this study demonstrates a novel application of the photoacoustic effect for high‐precision cavitation treatment of tissue using laser‐induced focused ultrasound. The focused ultrasound is generated by pulsed optical excitation of an efficient photoacoustic film coated on a concave surface, and its amplitude is high enough to produce controllable microcavitation within the focal region (lateral focus <100 µm). Such microcavitation is used to cut or ablate soft tissue in a highly precise manner. This work demonstrates precise cutting of tissue‐mimicking gels as well as accurate ablation of gels and animal eye tissues.
Super‐resolution Fluorescence Imaging for Materials Science
Authors: Wöll Dominik , Flors Cristina
Published: August 2017

While super‐resolution fluorescence imaging has mostly seen applications in the life sciences, an increasing number of laboratories are using these techniques to study materials. This often requires adaptation of the more commonly employed protocols that have been developed for biological systems. Here, the most representative examples of the use of super‐resolution fluorescence microscopy to study a wide range of materials, including polymers, nanofibers, carbon nanostructures, inorganic materials, and other nonbiological systems, are collected. Due to its ability to provide dynamic information, to probe below the outer surface of a material, and to gain information at the molecular level beyond ensemble averaging, super‐resolution fluorescence microscopy has the potential to provide new insights that complement those obtained by well‐established techniques in materials science.
Women’s Progress for Men’s Gain? Gender-Specific Changes in the Return to Education as Measured by Family Standard of Living, 1990 to 2009–2011
Authors: Kim ChangHwan , Sakamoto Arthur
Published: August 2017

This study investigates gender-specific changes in the total financial return to education among persons of prime working ages (35–44 years) using U.S. Census data from 1990 and 2000, and the 2009–2011 American Community Survey. We define the total financial return to education as the family standard of living as measured by family income adjusted for family size. Our results indicate that women experienced significant progress in educational attainment and labor market outcomes over this time period. Ironically, married women’s progress in education and personal earnings has led to greater improvement in the family standard of living for married men than for women themselves. Gender-specific changes in assortative mating are mostly responsible for this paradoxical trend. Because the number of highly educated women exceeds the number of highly educated men in the marriage market, the likelihood of educational marrying up has substantially increased for men over time while women’s likelihood has decreased. Sensitivity analyses show that the greater improvement in the family standard of living for men than for women is not limited to prime working-age persons but is also evident in the general population. Consequently, women’s return to education through marriage declined while men’s financial gain through marriage increased considerably.
Making Sense of Parenthood
Authors: Miller Tina
Published: August 2017

Following on from Making Sense of Motherhood (2005) and Making Sense of Fatherhood (2010), Tina Miller's book focuses on transitions to first-time parenthood and the unfolding experiences of managing caring and paid work in modern family lives. Returning to her original participants, it collects later episodes of their experience of 'doing' family life, and meticulously examines mothers' and fathers' accounts of negotiating intensified parenting responsibilities and work-place demands. It explores questions of why gender equality and equity are harder to manage within the home sphere when organising caring and associated responsibilities, re-addressing the concept of 'maternal gatekeeping' and offering insights into a new concept of 'paternal gatekeeping'. The findings presented will inform both scholarly work and policy on family lives, gender equality and work.
Collaborative academic medical product development: An 8-year review of commercialization outcomes at the Institute of Translational Health Sciences
Authors: Rose Lynn M. , Wills Fiona , Bourassa-Shaw Connie , Butler Terri L. , Griscavage Ennis Jeanette , Emmons Kim , Shelby Patrick , Antia Meher , Folger Bruce Kim
Published: August 2017

Introduction

The Institute of Translational Health Sciences (ITHS), a Clinical and Translational Science Award (CTSA)-funded program at the University of Washington (UW), established the Drug and Device Advisory Committee (DDAC) to provide product-specific scientific and regulatory mentoring to investigators seeking to translate their discoveries into medical products. An 8-year retrospective analysis was undertaken to evaluate the impact of the DDAC programs on commercialization metrics.

Methods

Tracked metrics included the number of teams who consulted with the DDAC, initiated a clinical trial, formed a startup, or were successful obtaining federal small business innovation awards or venture capital. The review includes historical comparisons of the startup rates for the UW School of Medicine and the Fred Hutchinson Cancer Research Center, two ITHS-affiliated institutions that have had different DDAC utilization rates.

Results

Between 2008 and 2016, the DDAC supported 161 unique project teams, 28% of which went on to form a startup. The commercialization rates for the UW School of Medicine increased significantly following integration of the DDAC into the commercialization programs offered by the UW technology transfer office.

Conclusions

A formalized partnership between preclinical consulting and the technology transfer programs provides an efficient use of limited development funds and a more in-depth vetting of the business opportunity and regulatory path to development.