bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of the damping function in dispersion corrected density functional theory
Authors: Grimme Stefan , Ehrlich Stephan , Goerigk Lars 
Published: March 2011

AbstractIt is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results. For 12 different functionals, a standard “zero‐damping” formula and rational damping to finite values for small interatomic distances according to Becke and Johnson (BJ‐damping) has been tested. The same (DFT‐D3) scheme for the computation of the dispersion coefficients is used. The BJ‐damping requires one fit parameter more for each functional (three instead of two) but has the advantage of avoiding repulsive interatomic forces at shorter distances. With BJ‐damping better results for nonbonded distances and more clear effects of intramolecular dispersion in four representative molecular structures are found. For the noncovalently‐bonded structures in the S22 set, both schemes lead to very similar intermolecular distances. For noncovalent interaction energies BJ‐damping performs slightly better but both variants can be recommended in general. The exception to this is Hartree‐Fock that can be recommended only in the BJ‐variant and which is then close to the accuracy of corrected GGAs for non‐covalent interactions. According to the thermodynamic benchmarks BJ‐damping is more accurate especially for medium‐range electron correlation problems and only small and practically insignificant double‐counting effects are observed. It seems to provide a physically correct short‐range behavior of correlation/dispersion even with unmodified standard functionals. In any case, the differences between the two methods are much smaller than the overall dispersion effect and often also smaller than the influence of the underlying density functional. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
On the Role of Extensional Flow in Morphology and Property Modifications of MWCNT/Polyamide‐Based Fibers
Authors: Dintcheva Nadka Tzankova , Arrigo Rossella , Nasillo Giorgio , Caponetti Eugenio , La Mantia Francesco Paolo 
Published: March 2011

AbstractUnfilled and MWCNT‐filled PA fibers are prepared and the effect of the extensional flow on their mechanical performance and morphological variations is investigated. Morphological analyses using SEM, TEM, and SAXS suggest a stronger orientation of the MWCNTs along the fiber direction with increasing extensional flow. A particular MWCNT bundle formation in the PA drawn nanocomposite fibers is observed for the first time, and a pull‐out of the central nanotube in some bundles is noted. The maintenance of the “shish‐kebab” structure upon extensional flow is responsible for the mechanical improvements and dimensional stability in MWCNT‐filled PA fibers. magnified image
Purification of a candidate gonadotrophin surge‐inhibiting/attenuating factor (GnSIF/AF) showing MAPK as a possible target
Authors: Hendriks M.L. , Lambalk C.B. , Helder M.N. , de Koning J. 
Published: March 2011

AbstractGonadotrophin surge‐inhibiting/attenuating factor (GnSIF/AF) has been known for over two decades, but its molecular structure has not been completely characterized yet. In the last 20 years, five different putative GnSIF/AF sequences have been published. In this article, we describe a procedure to isolate and characterize GnSIF/AF from bovine follicular fluid, a GnSIF/AF‐derived synthetic peptide (SP‐GnSIF/AF) was produced, and the intracellular bioactivity of GnSIF/AF was tested for intracellular action with a MAPK‐assay. Two different bioactive molecular weight forms of GnSIF/AF were isolated, a 160 kDa heteromeric and a monomeric 40 kDa protein. The 40 kDa form appeared to be a subunit of the 160 kDa protein. The synthetic peptide mimicked the actions of GnSIF/AF, such as inhibition of GnRH‐induced LH secretion and attenuation of the MAPK phosphorylation. The two GnSIF/AF candidates do not show similarities with previously published GnSIF/AF sequences. These are the first data showing the influence of GnSIF/AF on intracellular processes involved in GnRH self‐priming and that the biological action of GnSIF/AF was preserved in the produced synthetic peptide. The results provide strong evidence that the identified candidate proteins are the true GnSIF/AF. Mol. Reprod. Dev. 78:292–304, 2011. © 2011 Wiley‐Liss, Inc.
Topology optimization for unsteady flow
Authors: Kreissl Sebastian , Pingen Georg , Maute Kurt 
Published: March 2011

AbstractA computational methodology for optimizing the conceptual layout of unsteady flow problems at low Reynolds numbers is presented. The geometry of the design is described by the spatial distribution of a fictitious material with continuously varying porosity. The flow is predicted by a stabilized finite element formulation of the incompressible Navier–Stokes equations. A Brinkman penalization is used to enforce zero‐velocities in solid material. The resulting parameter optimization problem is solved by a non‐linear programming method. The paper studies the feasibility of the material interpolation approach for optimizing the topology of unsteady flow problems. The derivation of the governing equations and the adjoint sensitivity analysis are presented. A design‐dependent stabilization scheme is introduced to mitigate numerical instabilities in porous material. The emergence of non‐physical artifacts in the optimized material distribution is observed and linked to an insufficient resolution of the flow field and an improper representation of the pressure field within solid material by the Brinkman penalization. Two numerical examples demonstrate that the designs optimized for unsteady flow differ significantly from their steady‐state counterparts. Copyright © 2011 John Wiley & Sons, Ltd.
A reduced stabilized mixed finite element formulation based on proper orthogonal decomposition for the non‐stationary Navier–Stokes equations
Authors: Luo Zhendong , Du Juan , Xie Zhenghui , Guo Yan 
Published: March 2011

AbstractIn this paper, a proper orthogonal decomposition (POD) method is applied to reducing a classical stabilized mixed finite element (SMFE) formulation for the non‐stationary Navier–Stokes equations. Error estimates between the classical SMFE solutions and the reduced SMFE solutions based on the POD method are provided. The reduced SMFE formulation based on the POD method could not only greatly reduce its degrees of freedom but also circumvent the constraint of Brezzi–Babuka (BB) condition so that the combination of finite element subspaces could be chosen freely and allow optimal‐order error estimates to be obtained. Numerical experiments show that the errors between the reduced SMFE solutions and the classical SMFE solutions are consistent with theoretical results. Moreover, it is shown that the reduced SMFE formulation based on the POD method is feasible and efficient for solving the non‐stationary Navier–Stokes equations. Copyright © 2011 John Wiley & Sons, Ltd.
Richtig beleuchtet, richtig erkannt
Authors: Henzler Tobias 
Published: March 2011

AbstractBei der Realisierung einer Bildverarbeitungs­Lösung ist die Auswahl der geeigneten Beleuchtung ausschlaggebend für die Qualität der Bildaufnahme und kann damit gleichzeitig auch die anschließende Bildauswertung stark vereinfachen. Dennoch zählt die Entscheidung über die Lichtquelle häufig zu den komplizierteren und gerne vernachlässigten Problemstellungen in der Bildverarbeitung.
Qualitätssicherung durch Zeilenkameras
Authors: Zimmermann Ralf 
Published: March 2011

AbstractDank intelligenter Signalverarbeitung und leistungsstarker Zeilensensoren haben sich Zeilenkameras in der Bahnwareninspektion fest etabliert. Sie sind ein Garant für ökonomische Qualitätssicherungslösungen. Zahlreiche Beispiele aus der Industrie bestätigen die großen Vorteile von Zeilenkameras — von der qualitativen Klassifizierung unterschiedlichster Rohstoffe und Materialien, wie zum Beispiel Hölzer, Fliesen oder Textilien, bis hin zur Überprüfung des Reifegrades von Gemüse und Obst.
Qualitätssicherung von Endlosmaterial
Authors: Schreiber Miriam 
Published: March 2011

AbstractQualitätssicherung ist eines der großen Themen im Bereich der industriellen Produktion. Im Mittelpunkt stehen dabei die Ansprüche des Kunden, der oftmals eine Null‐Fehler‐Strategie fordert. Die optische Prüfung mithilfe von Kamerasystemen stellt hier eine einfache und effiziente Lösung für den Hersteller dar. Parallel zum Fortschritt der technologischen Entwicklungen setzen deshalb mehr und mehr produzierende Industriebetriebe in der Qualitätssicherung industrielle Bildverarbeitung ein. Die stetig steigenden Qualitätsansprüche der Kunden führen immer öfter dazu, dass nicht nur große Unternehmen sondern auch mittelständische Firmen auf diese Art der Qualitätsprüfung zurückgreifen. Besonders bei Produkten, die sicherheitsrelevant sind, ist eine lückenlose Qualitätskontrolle unabdingbar.
Applications for THz Systems
Authors: Jansen Christian , Wietzke Steffen , Scheller Maik , Krumbholz Norman , Järdens Christian , Baaske Kai , Hochrein Thomas , Koch Martin , Wilk Rafal 
Published: March 2011

AbstractThe terahertz regime is sandwiched between the microwaves and the infrared, bridging the gap between electronics and optics. Due to this exposed position in the electromagnetic spectrum, a plethora of metrological applications with high impact on a variety of industries exists. Recent advances in terahertz system technology suggest that its market introduction is rapidly approaching. This article serves as introduction into selected fields of THz applications, especially focusing on those where existing measuring methods cannot deliver satisfactory solutions. Thus, the reader gets insight into the opportunities and perspectives of this exciting, new technology.
Manufacturing and Application of Micro‐Optics
Authors: Homburg Oliver , Hauschild Dirk , Lissotschenko Vitalij 
Published: March 2011

AbstractWidely, the 20th century is regarded as the century of micro‐electronics. In contrast the 21st century is expected to become the century of the photon. In fact since the 1980s many new technical developments which we experience in everyday life are based on photonics, e. g. telecommunication, the internet, CDs, DVDs, scanners, mobile phones, digital cameras, LED lighting, personal computers and flat panel displays. Micro‐optics is an enabling technology in a large variety of applications — consumer as well as industrial.
Molecular Optical Switches and Waveguides
Authors: Tinnefeld Philip , Sauer Markus 
Published: March 2011

AbstractComplementary metal oxide semiconductor technology, i.e. CMOS chip structures, currently have dimensions of about 40 nm. For the progression of Moore's law which states that the transistor density of semiconductor chips will double roughly every 18 months size reductions down to the molecular level are required. Further miniaturization introduces fundamental physical limitations. Optical interconnections and optical integrated circuits will provide a way out of the limitations to computational speed and complexity. In optical computers, photons will travel on optical fibers or thin films instead of electrons to perform the appropriate functions. Further down the road, for both electronic computers and optical computers the building blocks could reach molecular dimensions: Molecular (optical) switches and wires or waveguides could pave the way towards single‐molecule optical data storage and readout.
Laser Microtomy
Authors: Lubatschowski Holger 
Published: March 2011

AbstractThe laser microtome (LMT) has been designed to slice biological tissue and various materials with high precision. The cutting process is performed by ultra short laser pulses in the near infrared region, inducing an optical breakdown below the surface of the material. Biological Tissue can be processed in its native state without prior fixation and embedding. This is of great importance for many biological applications such as immunohistological investigations.
Advances in Fluorescence Microscopy
Authors: Gaethje Heiko 
Published: March 2011

AbstractFluorescence microscopy is a powerful tool in life science research and recent years have witnessed a rapid development of techniques and applications. These achievements have been driven by new hardware like sensitive CCD cameras and new lasers, by development of application oriented software and integration of these innovations into dedicated live cell imaging systems and confocal laser scanning microscopes. Hard‐ and software improvements were accompanied by the design of new fluorescent probes and labelling chemistries. This report summarises some of the latest trends in fluorescence microscopy.
Electrical transport and magnetic properties of PEDOT‐ferrite nanocomposites
Authors: Poddar Asok , Mukherjee Sanjoy , De Amitabha , Sen Pintu , Banerjee Sangam 
Published: March 2011

AbstractWe have studied the temperature‐dependent transport and magnetic properties of the nanocomposites, containing varied amounts of CoFe2O4, NiFe2O4, and Fe3O4 nanoparticles embedded in the conducting poly(3,4‐ethylenedioxythiophene) or PEDOT matrix, in the temperature range 77–300 K. Resistivities of all the composites, including pure PEDOT follows the Mott VRH relation ρ = ρ0
T−1/4 over the studied temperature range. This suggests that hopping is the mechanism of transport in these systems. Plots of (lnρ − lnρ0)/A as a function of temperature for all the studied samples are found to collapse on a single curve. Although, the conduction mechanism does not change with nanoparticle inclusions in the polymer matrix, the hopping parameters change in the nanocomposites. Magnetic studies of ferrite nanoparticles and nanocomposites show signature of superparamagnetic blocking, with a distribution of particle size. The spin structure on the surface of any particle is different from that of the core. POLYM. COMPOS., 2011. © 2011 Society of Plastics Engineers
Drug induced hepatotoxicity: data from the Serbian pharmacovigilance database
Authors: Petronijevic Marija , Ilic Katarina , Suzuki Ayako 
Published: March 2011

AbstractPurposeThe main aim of this study was to determine the most frequently reported drugs to the Serbian Pharmacovigilance Database (SPD) with suspected induced hepatotoxicity. Additionally, reasons for the low reporting rate of adverse drug reactions (ADRs) in Serbia were identified.MethodsRetrospective observational study of spontaneously reported ADRs recorded in the SPD from January 1995 to December 2008 was performed. The Medical Dictionary for Regulatory Activities (MedDRA) was used to identify cases of hepatobiliary disorders (HD). Drugs were classified using the Anatomical Therapeutic Chemical (ATC) classification. Medline and WHO‐UMC databases were used to address specific queries suggested by our results. The questionnaire was used to investigate the health care professionals' knowledge and practice related to spontaneous reporting.ResultsAmong the 1804 reports of ADRs recorded in the SPD between 1995 and 2008, 70 (3.9%) cases of HD were identified. Drugs most frequently associated with hepatotoxicity were anti‐infectives for systemic use, drugs affecting the nervous system, herbal products, hypolipemics, and anticoagulant drugs (26.83, 24.39, 12.20, 9.76, and 8.54% cases, respectively). Four cases (5.71%) of liver injury resulted in death, which accounted for 10.26% of all ADR fatalities reported to the SPD. The main reasons for not reporting ADRs were lack of reporting knowledge (30.26%), well‐known ADRs (29.89%), and insecurity about causality relationship (15.50%).ConclusionsAnti‐infectives, nervous system drugs, and herbal products were the most common drug classes reported for hepatotoxicity in Serbia. There is a need for additional education about ADRs, and enhanced reporting by health care professionals. Copyright © 2011 John Wiley & Sons, Ltd.
Construction of temperature responsive hybrid crosslinked self‐assemblies based on PEG‐b‐P(MMA‐co‐MPMA)‐b‐PNIPAAm triblock copolymer: ATRP synthesis and thermoinduced association behavior
Authors: Wei Hua , Ravarian Roya , Dehn Sabrina , Perrier Sebastien , Dehghani Fariba 
Published: March 2011

AbstractA novel amphiphilic thermosensitive poly(ethylene glycol)45‐b‐poly(methyl methacrylate46‐co‐3‐(trimethoxysilyl)propyl methacrylate)2‐b‐poly(N‐isopropylacrylamide)429 (PEG45‐b‐P(MMA46‐co‐MPMA2)‐b‐PNIPAAm429) triblock copolymer was synthesized via consecutive atom transfer radical polymerization techniques. The thermoinduced association behavior of the resulting triblock copolymers in aqueous medium was further investigated in detail by 1H NMR, transmission electron microscopy, and dynamic light scattering. The results showed that at the temperature (25 °C) below the LCST, PEG45‐b‐P(MMA46‐co‐MPMA2)‐b‐PNIPAAm429 triblock copolymers self‐assembled into the core crosslinked micelles with the hydrophobic P(MMA‐co‐MPMA) block constructing a dense core, protected by the mixed soluble PEG and PNIPAAm chains acting as a hydrophilic shell simultaneously. With an increase in temperature, the resulting core‐shell micelles converted into a new type of micelles with the hydrophilic PEG chains stretching out from the hydrophobic core through the collapsed PNIPAAm shell. On the other hand, at the temperature (40 °C) above the LCST, such triblock copolymers formed the crosslinked vesicles with the hydrophobic PNIPAAm and P(MMA‐co‐MPMA) blocks constructing a membrane core and the soluble PEG chains building the hydrophilic lumen and the shell. On further decreasing the temperature, the resulting vesicles underwent transformation from the shrunken to the expanded status, leading to the formation of swollen vesicles with enlarged size. This study is believed to present the first formation of two types of hybrid crosslinked self‐assemblies by thermoinduced regulation. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011
Synthesis of repeating sequence copolymers of lactic, glycolic, and caprolactic acids
Authors: Weiss Ryan M. , Jones Evan M. , Shafer David E. , Stayshich Ryan M. , Meyer Tara Y. 
Published: March 2011

AbstractRepeating sequence copolymers of poly(lactic‐co‐caprolactic acid) (PLCA), poly(glycolic‐co‐caprolactic acid) (PGCA), and poly(lactic‐co‐glycolic‐co‐caprolactic acid) (PLGCA) have been synthesized by polymerizing segmers with a known sequence in yields of 50–85% with Mns ranging from 18–49 kDa. The copolymers exhibited well‐resolved NMR resonances indicating that the sequence encoded in the segmers used in their preparation is retained and that transesterification is minimal. The exact sequences allowed for unambiguous assignment of the NMR spectra, and these standards were compared with the data previously reported for random copolymers. The glass transition temperatures (Tgs) of the PLCA and PGCA copolymers were found to depend primarily on monomer ratio rather than sequence. Sequence dependent Tgs were, however, noted for the PLGCA polymers with 1:1:1 L:G:C ratios; poly LGC and poly GLC exhibited Tgs that differed by nearly 8 °C. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011
Synthesis, optical and electrochemical properties of arylenevinylene‐based π‐conjugated polymers with imidazolium units in the main chain
Authors: Toba Masaya , Nakashima Takuya , Kawai Tsuyoshi 
Published: March 2011

AbstractArylenevinylene‐based π‐conjugated polymers containing imidazolium cationic units in the main chain and their model compounds were synthesized and characterized in terms of optical and electrochemical properties. 9,9‐Bisoctylfluorene, 2,5‐bisdodecyloxybenzene, and 3‐dodecylthiophene were introduced as arylene units with different donor characteristics to evaluate the effect on the highest occupied molecular orbital‐lowest unoccupied molecular orbital (HOMO‐LUMO) gap energy. The UV–vis and fluorescence spectra of cationic polymers and model compounds with iodide counter anion exhibited a significant blue shift with respect to the parent neutral molecules. X‐ray single crystal analysis for model compounds revealed that the effective π‐conjugation length of cationic model compounds decreased compared to the neutral model compounds by means of twisted conformation directed by CH‐π interactions between N‐methyl groups of imidazolium and neighboring aryl units. The cyclic voltammetry measurement suggested the negative shift of LUMO levels by the conversion of imidazole to imidazolium, indicating the electron‐accepting characteristics of cationic imidazolium unit. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011
Linear tetrablock quaterpolymers via triple click reactions, azide‐alkyne, diels–alder, and nitroxide radical coupling in a one‐pot fashion
Authors: Durmaz Hakan , Hizal Gurkan , Tunca Umit 
Published: March 2011

AbstractAzide‐alkyne and Diels–Alder click reactions together with a click‐like nitroxide radical coupling reaction were used in a one‐pot fashion to generate tetrablock quaterpolymer. The various living polymerization generated linear polymers with orthogonal end‐functionalities, maleimide‐terminated poly(ethylene glycol) (PEG‐MI), anthracene‐ and azide‐terminated polystyrene, alkyne‐ and bromide‐terminated poly(tert‐butyl acrylate) or alkyne‐poly(n‐butyl acrylate), and tetramethylpiperidine‐1‐oxyl (TEMPO)‐terminated poly(ε‐caprolactone) (PCL‐TEMPO) were clicked together in a one‐pot fashion to generate PEG‐b‐PS‐b‐PtBA‐b‐PCL or PEG‐b‐PS‐b‐PnBA‐b‐PCL quaterpolymer using Cu(0), CuBr, and N,N,N′,N″,N″‐pentamethyldiethylenetriamine as catalyst in dimethyl formamide at 80 °C for 36 h. Linear precursors and target quaterpolymers were analyzed via 1H NMR and gel permeation chromatography. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011
Partially fluorinated sulfonated poly(arylene sulfone)s blended with polybenzimidazole
Authors: Katzfuß Anika , Krajinovic Katica , Chromik Andreas , Kerres Jochen 
Published: March 2011

AbstractA partially fluorinated and sulfonated poly(arylene sulfone) (SPSO) was successfully synthesized via nucleophilic polycondensation of 2,2‐bis(4‐fluorophenyl)hexafluoro‐propane with 4,4′‐thiobisbenzenethiol (TBBT). In a second step, the prepared poly(arylene sulfide) was oxidized to SPSO. The polymer was blended with the polybenzimidazole PBIOO® to obtain a mechanically stable membrane. This film was compared with other polymer blends, which were synthesized in our group in the last years. We were especially interested in the influence of different bridging groups such as ether, ketone, and sulfone groups. The affect on properties such as water uptake (WU), thermal stability, proton conductivity, and oxidative stability were analyzed in this work. Additionally, the blend membranes were characterized by gel permeation chromatography. The novel SPSO blend shows a high molecular weight, and its blend membrane with PBIOO has an excellent onset of SO3H group splitting‐off temperature (Tonset) of 334 °C. The proton conductivity amounts to 0.11 S cm−1, and the water uptake reaches 30%. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011