bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Quest for Photoswitches Activated by Near‐Infrared Light: A Theoretical Study of the Photochemistry of BF2‐Coordinated Azo Derivatives
Authors: Moreno Miquel , Gelabert Ricard , Lluch José M. 
Published: June 2016

AbstractRecently synthesized BF2‐coordinated azo derivatives have been proposed as photoswitches that operate in the optical window (λ=600–1200 nm) for use in bioimaging applications. Herein, we have theoretically analyzed these compounds and modified some substituents to analyze which properties of the molecule govern its photochemistry. Our results compare rather well with the available experimental data, so our methodology, based on density functional theory (DFT) calculations for the ground electronic state and time‐dependent‐DFT for the first excited electronic state, is validated. Through systematic modification of different substituents of the parent system, we designed compounds that are predicted to operate fully within the optical window. We also analyzed several molecules for which the cis isomer is the more stable isomer, a quite unusual result for azobenzene derivatives that is a much coveted property for some applications of these photoactive molecules in pharmacology. Our results also provide insight into other properties relevant for photoswitches, such as the thermal stability of the less stable isomer and the magnitude of the gap between the wavelengths of the radiation that activates each isomerization process, which must be as large as possible to improve the yield of each photoisomerization. From a more general perspective, our results may provide a step towards the rational design of new photoswitches that fulfill a set of desired characteristics.
Coordination Chemistry Dictates the Structural Defects in Lead Halide Perovskites
Authors: Rahimnejad Sara , Kovalenko Alexander , Forés Sergio Martí , Aranda Clara , Guerrero Antonio 
Published: June 2016

AbstractWe show the influence of species present in precursor solution during formation of lead halide perovskite materials on the structural defects of the films. The coordination of lead by competing solvent molecules and iodide ions dictate the type of complexes present in the films. Depending on the processing conditions all PbIS5+, PbI2S4, PbI3S3−, PbI4S22−, PbI5S23−, PbI64−and 1D (Pb2I4)n chains are observed by absorption measurements. Different parameters are studied such as polarity of the solvent, concentration of iodide ions, concentration of solvent molecules and temperature. It is concluded that strongly coordinating solvents will preferentially form species with a low number of iodide ions and less coordinative solvents generate high concentration of PbI6−. We furthermore propose that all these plumbate ions may act as structural defects determining electronic properties of the photovoltaic films.
Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes
Authors: Kanazawa Yuki , Tsuji Hayato , Ehara Masahiro , Fukuda Ryoichi , Casher Deborah L. , Tamao Kohei , Nakatsuji Hiroshi , Michl Josef 
Published: June 2016

AbstractThe photophysical properties of oligosilanes show unique conformational dependence due to σ‐electron delocalization. The excited states of the SAS, AAS, and AEA conformations of peralkylated n‐hexasilanes, in which the SiSiSiSi dihedral angles are controlled into a syn (S), anti (A), or eclipsed (E) conformation, were investigated by using UV absorption, magnetic circular dichroism (MCD), and linear dichroism spectroscopy. Simultaneous Gaussian fitting of all three spectra identified a minimal set of transitions and the wavenumbers, oscillator strengths, and MCD B terms in all three compounds. The results compare well with those obtained by using the symmetry‐adapted‐cluster configuration interaction method and almost as well with those obtained by time‐dependent density functional theory with the PBE0 functional. The conformational dependence of the transition energies and other properties of free‐chain permethylated n‐hexasilane, n‐Si6Me14, was also examined as a function of dihedral angles, and the striking effects found were attributed to avoided crossings between configurations of σσ* and σπ* character.
Analysis of strategies for progressive 5G emergency network deployment
Authors: Vilhar Andrej , Hrovat Andrej , Ozimek Igor , Javornik Tomaž 
Published: June 2016

AbstractTemporary communication systems for emergency situations have traditionally been provided by a single communication technology. They are typically based on the 2G technologies for mobile radio that cannot meet the data rate requirements of contemporary applications. Emergency systems based on the 3GPP Long Term Evolution technology are presently under investigation, and interest in including new 5G concepts is increasing. The latter will enable employment of multiple heterogeneous communication systems such as fast deployable areal platforms, ad hoc portable terrestrial stations and satellite communications, all of which integrated with the preserved part of the existing wireless infrastructure. Such an integrated approach is studied and evaluated here, based on the simultaneous use of the remaining terrestrial systems and additional low‐altitude platforms. Simulations of the system were performed using the GRASS‐RaPlaT tool, augmented with the AMS‐DEMO tool for optimising a radio network configuration and based on a set of four criteria functions. Different scenarios are investigated for setting up the initial emergency network configuration that is primarily focused on providing the high coverage needed for emergency forces. This is followed by recovering the complete system with larger capacity and better quality of service. An application of 5G principles, such as carrier aggregation, has proved to be beneficial. The performance of the emergency network is evaluated in an actual geographic location of the city of Ljubljana and compared with the existing mobile network in this area. Based on the results, recommendations are given for the procedures needed to rebuild a mobile network after a disaster. Copyright © 2016 John Wiley & Sons, Ltd.
Use of the submental vessels for free gracilis muscle transfer for smile reanimation
Authors: Goyal Neerav , Jowett Nathan , Dwojak Sunshine , Cunane Mary Beth , Zander David , Hadlock Tessa A. , Emerick Kevin S. 
Published: June 2016

AbstractBackgroundFree muscle transfer is an important in dynamic facial reanimation; however, suitable donor vessels in this population can be inadequate. In this case series, the submental vessels were used as donors to free gracilis muscle in vessel‐depleted patients.MethodsFive patients underwent free gracilis muscle transfer for smile reanimation, 2 with a prior failed free gracilis transfer, 2 with vascular anomalies, and 1 with previous distal ligation of the facial vessels. The submental artery was used as a donor in all cases, and the submental vein was used in 3 cases.ResultsThere were no complications or flap failure. Postoperative arterial and venous blood flow was confirmed in all patients using Doppler color flow imaging above and below the anastomoses.ConclusionThe submental vessels are suitable for microvascular anastomosis for free flaps having short pedicles, such as the free gracilis muscle flap, in the vessel‐depleted hemiface. © 2016 Wiley Periodicals, Inc. Head Neck 38: First–E2503, 2016
How and When Did You Learn Your Languages? Bilingual Students’ Linguistic Experiences and Literacy Instruction
Authors: Brooks Maneka Deanna 
Published: June 2016

AbstractEducators are expected to take into account students’ linguistic experiences when designing literacy instruction. However, official school records traditionally provide limited information about students’ linguistic histories. This article presents educators with a linguistic survey that can help bridge this gap. The survey is an easy‐to‐use classroom resource through which educators can gather information about their students’ linguistic experiences. Notably, it is based on ideas about and research on bilingualism that are not traditionally discussed in mainstream literacy education. To illustrate the survey's potential for instruction, the article includes a case study of a 10th‐grade student and discusses the implications of the type of information garnered by the survey for literacy pedagogy. As a whole, this article supports educators in making more linguistically informed decisions about literacy instruction.
Development of novel electrically conductive scaffold based on hyperbranched polyester and polythiophene for tissue engineering applications
Authors: Jaymand Mehdi , Sarvari Raana , Abbaszadeh Parisa , Massoumi Bakhshali , Eskandani Morteza , Beygi‐Khosrowshahi Younes 
Published: June 2016

AbstractA novel electrically conductive scaffold containing hyperbranched aliphatic polyester (HAP), polythiophene (PTh), and poly(ε‐caprolactone) (PCL) for regenerative medicine application was succesfully fabricated via electrospinning technique. For this purpose, the HAP (G4; fourth generation) was synthesized via melt polycondensation reaction from tris(methylol)propane and 2,2‐bis(methylol)propionic acid (bis‐MPA). Afterward, the synthesized HAP was functionalized with 2‐thiopheneacetic acid in the presence of N,N‐dicyclohexyl carbodiimide, and N‐hydroxysuccinimide as coupling agent and catalyst, respectively, to afford a thiophene‐functionalized G4 macromonomer. This macromonomer was subsequently used in chemical oxidation copolymerization with thiophene monomer to produce a star‐shaped PTh with G4 core (G4‐PTh). The solution of the G4‐PTh, and PCL was electrospun to produce uniform, conductive, and biocompatible nanofibers. The conductivity, hydrophilicity, and mechanical properties of these nanofibers were investigated. The biocompatibility of the electrospun nanofibers were evaluated by assessing the adhesion and proliferation of mouse osteoblast MC3T3‐E1 cell line and in vitro degradability to demonstrate their potential uses as a tissue engineering scaffold. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 104A: 2673–2684, 2016.
Acute Phosphate Restriction Impairs Bone Formation and Increases Marrow Adipose Tissue in Growing Mice
Authors: Ko Frank C , Martins Janaina S , Reddy Pooja , Bragdon Beth , Hussein Amira I , Gerstenfeld Louis C , Demay Marie B 
Published: June 2016

ABSTRACT

Phosphate plays a critical role in chondrocyte maturation and skeletal mineralization. Studies examining the consequences of dietary phosphate restriction in growing mice demonstrated not only the development of rickets, but also a dramatic decrease in bone accompanied by increased marrow adipose tissue (MAT). Thus studies were undertaken to determine the effects of dietary phosphate restriction on bone formation and bone marrow stromal cell (BMSC) differentiation. Acute phosphate restriction of 28-day-old mice profoundly inhibited bone formation within 48 hours. It also resulted in increased mRNA expression of the early osteolineage markers Sox9 and Runt-related transcription factor 2 (Runx2), accompanied by decreased expression of the late osteolineage markers Osterix and Osteocalcin in BMSCs and osteoblasts, suggesting that phosphate restriction arrests osteoblast differentiation between Runx2 and Osterix. Increased expression of PPARγ and CEBPα, key regulators of adipogenic differentiation, was observed within 1 week of dietary phosphate restriction and was followed by a 13-fold increase in MAT at 3 weeks of phosphate restriction. In vitro phosphate restriction did not alter BMSC osteogenic or adipogenic colony formation, implicating aberrant paracrine or endocrine signaling in the in vivo phenotype. Because BMP signaling regulates the transition between Runx2 and Osterix, this pathway was interrogated. A dramatic decrease in pSmad1/5/9 immunoreactivity was observed in the osteoblasts of phosphate-restricted mice on day 31 (d31) and d35. This was accompanied by attenuated expression of the BMP target genes Id1, KLF10, and Foxc2, the latter of which promotes osteogenic and angiogenic differentiation while impairing adipogenesis. A decrease in expression of the Notch target gene Hey1, a BMP-regulated gene that governs angiogenesis, was also observed in phosphate-restricted mice, in association with decreased metaphyseal marrow vasculature. Whereas circulating phosphate levels are known to control growth plate maturation and skeletal mineralization, these studies reveal novel consequences of phosphate restriction in the regulation of bone formation and osteoblast differentiation. © 2016 American Society for Bone and Mineral Research.
Heterodimeric BMP‐2/7 for nucleus pulposus regeneration—In vitro and ex vivo studies
Authors: Li Zhen , Lang Gernot , Karfeld‐Sulzer Lindsay S. , Mader Kerstin T. , Richards R. Geoff , Weber Franz E. , Sammon Chris , Sacks Hagit , Yayon Avner , Alini Mauro , Grad Sibylle 
Published: June 2016

ABSTRACTIntervertebral disc (IVD) degeneration is the leading trigger of low back pain, which causes disability and leads to enormous healthcare toll worldwide. Biological treatment with growth factors has evolved as potential therapy for IVD regeneration. Bone morphogenetic protein 2 (BMP‐2) and BMP‐7 have shown promise in this regard. In the current study, we evaluated the effect of BMP‐2/7 heterodimer for disc regeneration both in vitro and in organ culture. Nucleus pulposus (NP) cells isolated from bovine caudal disc were cultured in a fibrin‐hyaluronan (FBG‐HA) hydrogel for up to 14 days. BMP‐2/7 heterodimer covalently incorporated within the hydrogel up‐regulated the aggrecan and type II collagen gene expression, and glycosaminoglycan synthesis of NP cells. The activity of the BMP‐2/7 heterodimer was dose dependent. The higher dose of BMP‐2/7 was further assessed in an IVD whole organ system. After 14 days of culture with cyclic dynamic load, the BMP‐2/7 heterodimer delivered into the nucleotomized region showed potential to stimulate the gene expression and synthesis of proteoglycan in the remaining NP tissue after partial nucleotomy. The gene expression level of type I collagen and alkaline phosphatase in the native disc tissue were not affected by BMP‐2/7 treatment, indicating no adverse fibroblastic or osteogenic effect on the disc tissue. Intradiscal delivery of BMP‐2/7 heterodimer may be a promising therapeutic approach for NP regeneration. The current IVD whole organ partial nucleotomy model may be utilized for screening of other biomaterials or drugs to treat early degenerative disc disorders. © 2016 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 35:51–60, 2017.
Qualitative and quantitative analysis of ochratoxin A contamination in green coffee beans using Fourier transform near infrared spectroscopy
Authors: Taradolsirithitikul Panchita , Sirisomboon Panmanas , Dachoupakan Sirisomboon Cheewanun 
Published: June 2016

AbstractBACKGROUNDOchratoxin A (OTA) contamination is highly prevalent in a variety of agricultural products including the commercially important coffee bean. As such, rapid and accurate detection methods are considered necessary for the identification of OTA in green coffee beans. The goal of this research was to apply Fourier transform near infrared spectroscopy to detect and classify OTA contamination in green coffee beans in both a quantitative and qualitative manner.RESULTSPLSR models were generated using pretreated spectroscopic data to predict the OTA concentration. The best model displayed a correlation coefficient (r) of 0.814, a standard error of prediction (SEP and bias of 1.965 µg kg−1 and 0.358 µg kg−1, respectively. Additionally, a PLS‐DA model was also generated, displaying a classification accuracy of 96.83% for a non‐OTA contaminated model and 80.95% for an OTA contaminated model, with an overall classification accuracy of 88.89%.CONCLUSIONThe results demonstrate that the developed model could be used for detecting OTA contamination in green coffee beans in either a quantitative or qualitative manner. © 2016 Society of Chemical Industry
Polymer‐Fullerene Network Formation via Light‐Induced Crosslinking
Authors: Sugawara Yuuki , Hiltebrandt Kai , Blasco Eva , Barner‐Kowollik Christopher 
Published: June 2016

A facile and efficient methodology for the formation of polymer‐fullerene networks via a light‐induced reaction is reported. The photochemical crosslinking is based on a nitrile imine‐mediated tetrazole‐ene cycloaddition reaction, which proceeds catalyst‐free under UV‐light irradiation (λmax = 320 nm) at ambient temperature. A tetrazole‐functionalized polymer (Mn = 6500 g mol−1, Ð = 1.3) and fullerene C60 are employed for the formation of the hybrid networks. The tetrazole‐functionalized polymer as well as the fullerene‐containing networks are carefully characterized by NMR spectrometry, size exclusion chromatography, infrared spectroscopy, and elemental analysis. Furthermore, thermal analysis of the fullerene networks and their precursors is carried out. The current contribution thus induces an efficient platform technology for fullerene‐based network formation.
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Unified fractional step method for Lagrangian analysis of quasi‐incompressible fluid and nonlinear structure interaction using the PFEM
Authors: Zhu Minjie , Scott Michael H. 
Published: June 2016

SummaryThe fractional step method (FSM) is an efficient solution technique for the particle finite element method, a Lagrangian‐based approach to simulate fluid–structure interaction (FSI). Despite various refinements, the applicability of the FSM has been limited to low viscosity flow and FSI simulations with a small number of equations along the fluid–structure interface. To overcome these limitations, while incorporating nonlinear response in the structural domain, an FSM that unifies structural and fluid response in the discrete governing equations is developed using the quasi‐incompressible formulation. With this approach, fluid and structural particles do not need to be treated separately, and both domains are unified in the same system of equations. Thus, the equations along the fluid–structure interface do not need to be segregated from the fluid and structural domains. Numerical examples compare the unified FSM with the non‐unified FSM and show that the computational cost of the proposed method overcomes the slow convergence of the non‐unified FSM for high values of viscosity. As opposed to the non‐unified FSM, the number of iterations required for convergence with the unified FSM becomes independent of viscosity and time step, and the simulation run time does not depend on the size of the FSI interface. Copyright © 2016 John Wiley & Sons, Ltd.
Advantages of the mixed format in geometrically nonlinear analysis of beams and shells using solid finite elements
Authors: Magisano D. , Leonetti L. , Garcea G. 
Published: June 2016

SummaryThe paper deals with two main advantages in the analysis of slender elastic structures both achieved through the mixed (stress and displacement) format with respect to the more commonly used displacement one: (i) the smaller error in the extrapolations usually employed in the solution strategies of nonlinear problems and (ii) the lower polynomial dependence of the problem equations on the finite element degrees of freedom when solid finite elements are used. The smaller extrapolation error produces a lower number of iterations and larger step length in path‐following analysis and a greater accuracy in Koiter asymptotic method. To focus on the origin of the phenomenon, the two formats are derived for the same finite element interpolation. The reduced polynomial dependence improves the Koiter asymptotic strategy in terms of both computational efficiency, accuracy and simplicity. Copyright © 2016 John Wiley & Sons, Ltd.
Impact of the injection‐level‐dependent lifetime on Voc, FF, ideality m, J02, and the dim light response in a commercial PERC cell
Authors: Hieslmair Henry , Appel Jesse , Kasthuri Jai , Guo Jason , Johnson Bayard , Binns Jeff 
Published: June 2016

AbstractThe injection‐level‐dependent (ILD) lifetime of the silicon wafer impacts many characteristics of the final photovoltaic cell. While efficiency is commonly understood to be impacted by the silicon bulk lifetime (at the maximum power point injection level), this work demonstrates the wide ranging impacts of ILD lifetime on the Voc, the fill factor (FF), the diode ideality factor m, and the dim light response. Instead of a two‐diode model, we utilize a boundary + ILD bulk lifetime model to analyze a commercial passivated emitter rear contact (PERC) cell featuring an AlOx dielectric rear passivation. The ILD lifetime is directly measured and used to calculate the bulk recombination current across injection levels. With this boundary + ILD lifetime model, we demonstrate the role of the ILD lifetime on many cell parameters in this PERC cell. For most high efficiency commercial p‐type monocrystalline solar cells, the typically lower bulk lifetime at the maximum power point versus the lifetime at the open circuit point reduces the measured FF and pseudo‐FF. This work illustrates that for a commercial PERC cell with AlOx rear passivation, the ILD lifetime is the primary mechanism behind reduced FF, ideality factors greater than 1, and the source of the J02 term in the two‐diode model. The crucial implications of this work are not only to better understand commercial PERC cell loss mechanisms but also to encourage a focus on different metrics in cell diagnostics. One such metric is the Voc at 0.1 or 0.05 suns. Copyright © 2016 John Wiley & Sons, Ltd.
Effects of excited state quantum phase transitions on system dynamics
Authors: Pérez‐Bernal Francisco , Santos Lea F. 
Published: June 2016

This work is concerned with the excited state quantum phase transitions (ESQPTs) defined in Ann. Phys. 323, 1106 (2008). In many‐body models that exhibit such transitions, the ground state quantum phase transition (QPT) occurs in parallel with a singularity in the energy spectrum that propagates to higher energies as the control parameter increases beyond the QPT critical point. The analysis of the spectrum has been a main tool for the detection of these ESQPTs. Studies of the effects of this transition on the system dynamics are more limited. Here, we extend our previous works and show that the evolution of an initial state with energy close to the ESQPT critical point may be extremely slow. This result is surprising, because it may take place in systems with long‐range interactions, where the dynamics is usually expected to be very fast. A timely example is the one‐dimensional spin‐1/2 model with infinite‐range Ising interaction studied in experiments with ion traps. Its Hamiltonian has a U(2) algebraic structure. More generally, the slow dynamics described here occurs in two‐level bosonic or fermionic models with pairing interactions and a Hamiltonian exhibiting a QPT between its limiting and dynamical symmetries. In this work, we compare the results for , and 3.