bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Branch‐and‐Bound Approach for Tautomer Enumeration
Authors: Thalheim Torsten , Wagner Barbara , Kühne Ralph , Middendorf Martin , Schüürmann Gerrit 
Published: May 2015

AbstractKnowledge about tautomer forms of a structure is important since, e.g., a property prediction for a molecule can yield to different results which depend on the individual tautomer. Tautomers are isomers that can be transformed to each other through chemical equilibrium reactions. In this paper the first exact Branch‐and‐Bound (B&B) algorithm to calculate tautomer structures is proposed. The algorithm is complete in the sense of tautomerism and generates all possible tautomers of a structure according to the tautomer definition, it is initialized with. To be efficient, the algorithm takes advantage of symmetric and formation properties. Some restrictions are used to enable an early pruning of some branches of the B&B tree. This is important, since a simple enumeration strategy would lead to number of candidate tautomers that is exponentially increasing with the number of hydrogen atoms and their attachment sites. The proposed implementation of the B&B algorithm covers the majority of the prototropic tautomer cases, but can be adapted to other kinds of tautomerism too. Furthermore, a computer processable definition of tautomerism is given in the form of the moving hydrogen atom problem.
Preparation of magnetic poly(lactic‐co‐glycolic acid) microspheres featuring monodispersity and controllable particle size using a microchannel device
Authors: Zhang Hengdi , Hu Lili , Zhong Yi , Luo Yan 
Published: May 2015

AbstractPoly(lactic‐co‐glycolic acid) (PLGA) microspheres prepared using a traditional solvent evaporation or double emulsification method are usually polydisperse with an uncontrollable particle size distribution, which brings about poor application performance. In our research, monodisperse magnetic PLGA microspheres were prepared using a microchannel device based on a water‐in‐oil‐in‐water composite emulsion. The composite emulsion was formed by injecting a dichloromethane–gelatin water‐in‐oil emulsion into a microchannel together with an external water phase, i.e. poly(vinyl alcohol) (PVA) aqueous solution. Mean particle size control of the microspheres was executed using the osmotic pressure difference between internal and external aqueous phases caused by regulating NaCl concentration in PVA aqueous phase. It is found that monodisperse magnetic PLGA microspheres with high magnetic responsiveness can be successfully prepared combining the microchannel device with composite emulsion method. Mean particle size of the microspheres with coefficient of variation value below 4.72% is controllable from 123 to 203 µm depending on the osmotic pressure. The resulting samples have pyknotic and smooth surfaces, as well as spherical appearance. These monodisperse magnetic PLGA microspheres with good superparamagnetism and magnetic mobility have potential use as drug carriers for uniform release and magnetic targeting hyperthermia in biological fields. © 2015 Society of Chemical Industry
Field‐evolved resistance to four modes of action of herbicides in a single kochia (Kochia scoparia L. Schrad.) population
Authors: Varanasi Vijay K , Godar Amar S , Currie Randall S , Dille Anita J , Thompson Curtis R , Stahlman Phillip W , Jugulam Mithila 
Published: May 2015

AbstractBACKGROUNDEvolution of multiple herbicide resistance in weeds is a serious threat to weed management in crop production. Kochia is an economically important broadleaf weed in the US Great Plains. This study aimed to confirm resistance to four sites of action of herbicides in a single kochia (Kochia scoparia L. Schrad.) population from a crop field near Garden City (GC), Kansas, and further determine the underlying mechanisms of resistance.RESULTSOne‐fourth of the GC plants survived the labeled rate or higher of atrazine [photosystem II (PSII) inhibitor], and the surviving plants had the Ser‐264 to Gly mutation in the psbA gene, the target site of atrazine. Results showed that 90% of GC plants survived the labeled rate of dicamba, a synthetic auxin. At least 87% of the plants survived up to 72 g a.i. ha−1 of chlorsulfuron [acetolactate synthase (ALS) inhibitor], and analysis of the ALS gene revealed the presence of Pro‐197 to Thr and/or Trp‐574 to Lue mutation(s). Most GC plants also survived the labeled rate of glyphosate [5‐enolpyruvylshikimate‐3‐phosphate synthase (EPSPS) inhibitor), and the resistant plants had 5–9 EPSPS gene copies (relative to the ALS gene).CONCLUSIONWe confirm the first case of evolution of resistance to four herbicide sites of action (PSII, ALS and EPSPS inhibitors and synthetic auxins) in a single kochia population, and target‐site‐based mechanisms confer resistance to atrazine, glyphosate and chlorsulfuron. © 2015 Society of Chemical Industry
Inducing out‐of‐plane auxetic behavior in needle‐punched nonwovens
Authors: Verma Prateek , Shofner Meisha L. , Lin Angela , Wagner Karla B. , Griffin Anselm C. 
Published: May 2015

We describe here a heat‐compression protocol used on needle‐punched commercial nonwoven fabrics which induces an out‐of‐plane auxetic response in these treated fabrics. The as‐received samples, however, are not auxetic and show a decrease in thickness when stretched uniaxially. Using micro‐CT imaging it was found that the vertical fiber bundles/columns, produced in the needle punching step of fabric manufacture, are tilted and buckled as a result of the heat‐compression treatment. It is suggested that it is likely the reorientation of these columns during subsequent uniaxial strain that drives thickness increase (auxetic response).Variation of instantaneous Poisson's ratio with axial strain for as‐received and treated nonwovens.
Ab‐initio study of ferromagnetism in Mn‐doped ZnSnAs2
Authors: Jafarova Vusala , Huseynova Suma , Orudzhev Guseyn , Uchitomi Naotaka , Wakita Kazuki , Mamedov Nazim 
Published: May 2015

AbstractThe electronic and magnetic properties of pure as well as Mn‐doped chalcopyrite semiconductor ZnSnAs2 were studied by the DFT+U ab initio method within the spin generalized gradient approximation. The band structure and DOS calculations resulted in a direct gap scenario for semiconducting ZnSnAs2. The energy gap of 0.34 eV occurs at the center of the Brillouin zone and linearly increases with increasing Mn concentration x at a rate of 2.05 eV for x < 0.03. The total energy calculations for a number of supercells showed that a ferromagnetic rather than antiferromagnetic ordering is favorable in Mn‐doped ZnSnAs2 when Mn replaced Sn. The energy deficient substitution of Zn by Mn led to the antiferromagnetic ordering. The magnetic moment per Mn atom, together with contribution of each atom into the total moment of ZnSnAs2: Mn was determined. The contributions from Mn and As are dominant but have opposite signs. Besides, the As atoms chemically bounded to Mn dopant were found to be most contributive. At last it was shown that the vacancies such as V(Zn), V(Sn), and V(As) affect the magnetic properties and may even strengthen the magnetization of Mn‐doped ZnSnAs2. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Growth of β‐gallium oxide films and nanostructures by atmospheric‐ pressure CVD using gallium and water as source materials
Authors: Terasako Tomoaki , Ichinotani Hikaru , Yagi Masakazu 
Published: May 2015

AbstractFilms and nanostructures of β‐Ga2O3 were successfully grown by atmospheric‐pressure CVD (AP‐CVD) using metal Ga and H2O as source materials. It was confirmed that highly (‐201) oriented polycrystalline β‐Ga2O3 films can be obtained on c ‐plane sapphire (c ‐Al2O3) substrates by optimizing growth temperature (Tg) and source supply ratio of H2O to Ga. The optical gap energy of the β‐Ga2O3 film with a relatively flat surface was estimated to be ∼4.9 eV. Photoluminescence (PL) measurements for the β‐Ga2O3 films revealed the existence of at least three emission bands with their peaks at ∼370 nm, ∼440 nm and ∼520 nm. Various shapes of quasi 1D nanostructures, such as nanowires (NWs), nanorods (NRs), tapered NRs and nanobelts (NBs), were obtained on the c ‐Al2O3 substrates coated with the Au films by utilizing vapour‐liquid‐solid (VLS) growth mechanism. The diversity of the quasi 1D nanostructures is probably due to the contribution of vapour‐solid (VS) growth mechanism and/or the coalescence between the neighbouring Au metal particles before initiating the NW (or NR) growth. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
CVD nanographite films covered by ALD metal oxides: structural and field emission properties
Authors: Ismagilov Rinat R. , Tuyakova Feruza T. , Kleshch Victor I. , Obraztsova Ekaterina A. , Obraztsov Alexander N. 
Published: May 2015

AbstractNanographite films produced by direct current plasma enhanced chemical vapour deposition technique were covered by metal oxides TiO2 and Al2O3 using atomic layer deposition. Nanographite films are composed of few‐layer graphene nanowalls and nanoscrolls, which are mostly oriented perpendicular to the silicon substrate surface. The nanographite and nanographite‐metal oxide composite film materials, with oxide layer thickness between 50 nm and 250 nm, were characterized by scanning electron microscopy, energy dispersive X‐ray analysis, thermal gravimetric analysis, and Raman spectroscopy. We demonstrate that the metal oxide deposit homogenously covers graphene nanowalls and forms individual spherical particles on the surface of needle‐like nanoscrolls. Field emission properties of the samples were measured in a flat vacuum diode configuration. It was found that the metal oxide layers thinner than 200 nm do not significantly affect the field emission characteristics of the nanographite. At the same time, metal oxides form a passivation shell which may improve the nanographite film performance as cold cathode in vacuum electronic devices. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Effect of substrate temperature on initiated plasma enhanced chemical vapor deposition of PHEMA thin films
Authors: Gürsoy Mehmet , Karaman Mustafa 
Published: May 2015

AbstractPoly(2‐hydroxyethyl methacrylate) (PHEMA) thin films were deposited on silicon wafers by initiated plasma enhanced chemical vapour deposition (i‐PECVD) method at different substrate temperatures. Di tert‐butyl peroxide (TBPO) was used as an initiator, and all deposition experiments were performed at 3:1 monomer to initiator flow ratio. Deposition rates up to 44 nm/min were observed at relatively low plasma power depending on the deposition conditions. The high deposition rates at low plasma powers were attributed to the usage of the initiator. Fourier transform infrared spectroscopy (FTIR) and X‐ray photoelectron spectroscopy (XPS) analyses of the deposits indicated very high retention of hydroxyl and carbonyl functionalities especially for the polymers deposited at low plasma powers. Water contact angle measurements were carried out to determine the wettability of as‐deposited PHEMA surfaces. This study indicated that the substrate temperature is an important parameter determining the polymerization rate. Being a dry, low‐cost, reliable and environmentally friendly process, the i‐PECVD technique developed in this study can be used to deposit other functional polymers. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
From cytology to histology: diagnosis of a relapsed mediastinal lymphoma by endobronchial ultrasound transbronchial histological needle
Authors: Ariza‐Prota Miguel Angel , Bango Álvarez Antonio , Pérez Liliana , Pando‐Sandoval Ana , Fuentes Nelson , Casan Pere 
Published: May 2015

AbstractEndobronchial ultrasound‐guided transbronchial needle aspiration (EBUS‐TBNA) is highly accurate in diagnosing mediastinal lymphadenopathies of lung cancer and benign disorders, with the advantage that it is a minimally invasive technique, unlike open surgery and mediastinoscopy. However, the diagnostic accuracy of EBUS‐TBNA for the diagnosis of lymphoma in patients with mediastinal lymphadenopathy is not well defined. The lack of tissue architecture obtained by cytological needles decreases the diagnostic accuracy for diagnosis and subtyping of de novo and relapsed mediastinal lymphomas. We present the first described case in the literature of an anaplastic large cell lymphoma relapsed, diagnosed on tissue fragments obtained by EBUS‐TBNA with the particularity of using a histological needle.
Motivation matters: Corporate scope and competition in complementary product markets
Authors: Bennett Victor M. , Pierce Lamar 
Published: May 2015

Research summary: We argue that a pure capabilities‐based view does not accurately explain the competitive dynamics of increasingly common settings in which firms act as both complementors and competitors. We propose that the Awareness‐Motivation‐Capability framework is more appropriate for these settings. We derive predictions from both a pure capabilities view and the AMC framework, and test those predictions in the U.S. auto leasing market, in which the leasing subsidiaries of car manufacturers directly compete with the same independent lessors who provide complements to the manufacturers. Although our results are consistent with capabilities playing an important role, motivation appears to be a critical factor explaining the competitive dynamics of the market.Managerial summary: Firms that compete with business units owned by larger corporate parents face additional considerations. Such subsidiary competitors can be motivated by broader corporate considerations, shifting their objectives, and consequently, their strategic actions. Expecting subsidiary competitors to pursue business unit profitability can mislead managers toward pricing, product mix, or market entry errors. We present an important example from consumer finance, where independent auto lessors, such as Bank of America (BoA), compete with captive leasing subsidiaries like Ford Motor Credit (FMC). Since FMC is motivated to subsidize and support vehicle sales for its manufacturer parent, a cost advantage is not enough for BoA to dominate the market. Understanding broader corporate motivations of competitors helps managers anticipate competition levels in potential markets, thereby improving decision‐making and performance. Copyright © 2015 John Wiley & Sons, Ltd.
Progressive collapse mitigation of 2D steel moment frames
Authors: Gerasimidis Simos , Baniotopoulos Charalampos 
Published: May 2015

AbstractThe problem of the progressive collapse of structures is today at the forefront of structural engineering because of multiple natural and man‐made hazards, the aging of the infrastructure and the catastrophic consequences associated with that. This paper investigates the effects of different strengthening techniques for mitigating the phenomenon of progressive collapse for 2D steel moment frames. These techniques are applied to a series of moment frames of varying heights and designs using a finite element analysis involving both material and geometric non‐linearities. The results of this work demonstrate that, when analysed as 2D assemblies, realistic, similar steel frame structures undergo different collapse mechanisms and that a general strengthening scheme cannot be applied to all collapse mechanisms.Verhinderung des fortschreitenden Versagens von zweidimensionalen biegesteifen Stahlrahmen – Bewertung der Wirksamkeit unterschiedlicher Verstärkungsmaßnahmen. Das Problem fortschreitenden Versagens von Konstruktionen steht heute im Mittelpunkt des Ingenieurhochbaus. Gründe dafür sind verschiedene durch Mensch und Natur verursachte Unfälle, die alternde Infrastruktur und die damit verbundenen katastrophalen Folgen. Im vorliegenden Beitrag wird die Wirksamkeit unterschiedlicher Verstärkungsmaßnahmen zur Verhinderung des fortschreitenden Versagens bei zweidimensionalen biegesteifen Stahlrahmen untersucht. Die Verstärkungsmaßnahmen werden für eine Reihe von biegesteifen Stahlrahmen unterschiedlicher Höhe und Ausführung betrachtet. Dazu wird die Finite‐Elemente‐Methode unter Berücksichtigung von materiellen und geometrischen Nichtlinearitäten verwendet. Die Untersuchungsergebnisse zeigen, dass reale, vergleichbare Stahlrahmen‐Konstruktionen, die als zweidimensionale Baugruppen analysiert wurden, unterschiedlichen Versagensmechanismen unterworfen sind und dass eine allgemeine Verstärkungsmaßnahme nicht für alle Versagensmechanismen angewendet werden kann.
Kraftgrößenverfahren und Deformationsmethode im Licht der Habilitationsschrift von Georg Prange (1885–1941)
Authors: Knothe Klaus 
Published: May 2015

AbstractEnde des 19. und Anfang des 20. Jahrhunderts wurden für die Strukturberechnung von Rahmentragwerken Verfahren entwickelt, die heute als “Kraftgrößenverfahren“ und “Deformationsmethode“ bezeichnet werden. In Deutschland war die Entwicklung mit den Namen Heinrich Müller‐Breslau und Otto Mohr verbunden. Zwischen beiden entwickelte sich eine heftige Kontroverse zu der Frage, ob die Grundlagen der beiden Verfahren gleichberechtigt waren. Erst durch Georg Prange wurde gezeigt, dass die Variationsprinzipien, die den beiden Verfahren zu Grunde lagen, durch eine Legendre‐Transformation ineinander überführt werden konnten.Heute lässt sich auf der Grundlage der Habilitationsschrift von Prange zeigen, wieso Finite‐Elemente‐Verfahren nahezu ausschließlich auf der Grundlage der “Deformationsmethode“ (d. h. mit Verschiebungsgrößen als Unbekannten) arbeiten.Force Method and Deformation Method in the light of Georg Prange‘s (1885–1941) Habilitation Thesis. At the end of the 19th and at the beginning of the 20th century different computing methods have been developed for the structural analysis of frames, which today are called ”force method” and “deformation method”. Heinrich Müller‐Breslau was the pioneer of the force method whereas the deformation method was combined with the name of Otto Mohr. It was not clear for them, whether the bases for both methods were equivalent. Only Georg Prange was able to show, that the variational principles behind both methods could be transformed into each other by a Legendre transformation.Today it can be shown by Prange‘s habilitation thesis why finite‐element‐methods almost exclusively are based on the deformation method, working with deformations as unknown variables.
Die Kölnische Maschinenbau‐Actien‐Gesellschaft und der frühe Eisenbau im Rheinland
Authors: Kierdorf Alexander 
Published: May 2015

AbstractKurz nach der Mitte des 19. Jahrhunderts entstehen auch in Köln die ersten Großbauten unter maßgeblicher Verwendung von Eisen. Historisch stehen sie an der Schwelle vom Gusseisen zum modernen Schmiede‐ und Walzeisen, das eine völlig neue, wissenschaftlich begründete Konstruktionsweise ermöglicht. In Köln treffen dabei französische, englische und deutsche Einflüsse aufeinander. Führende Architekten wie Zwirner und Stüler, aber auch die Ingenieure der Eisenbahn‐ und Wasserbauverwaltungen beschäftigen sich mit dem neuen Baumaterial, insbesondere für den Brückenbau. Eine zentrale Rolle spielt die 1856 von Gustav von Mevissen ins Leben gerufene, heute weitgehend vergessene Kölnische Maschinenbau‐Actien‐Gesellschaft (später BAMAG) in Köln‐Bayenthal. Sie ist unter anderem im Bau von Brücken für die expandierende Eisenbahn, von Gasanstalten und im Maschinenbau aktiv.Der Beitrag eröffnet bisher unbekannte Perspektiven auf die industrielle und bautechnische Entwicklung in Köln und der Rheinprovinz und lässt Großbauten wie den Glaspalast der Flora und das Ensemble Dom − Hauptbahnhof sowie die ersten Eisenbrücken als regionale Pionierleistungen ihrer Zeit in neuem Licht erscheinen.The Cologne Machine Building Joint‐stock Company and early construction in iron on the Rhine. Soon after the middle of the 19th century, also at Cologne first mayor constructions in iron were erected. Historically, they stand at the turn from cast to wrought iron: the latter of which made possible an absolutely new, scientifically based structural building practice. At Cologne, British, French and German influences meet and melt. Leading architects of the time like Zwirner and Stueler, but also engineers of the railway companies and waterways administration get interested in iron as a building material, especially for bridges. A leading role on the Rhine at that time played the Cologne Machine Building Company (later known as BAMAG) at Bayenthal near Cologne, founded by the region’s most important industrialist, Gustav Mevissen, and today almost forgotten. The company is active in bridgebuilding for the rapidly expanding railway systems, but also the production of engines and gas works equipment.The study opens new perspectives on the development of industry and construction in Cologne and the Prussian Rhine province. The first iron constructions like the Flora glasshouse, parts of the first central railway station and Cologne cathedral roof and transept spire, as well as the first larger railway bridges of the region shed a new light on its time as regional pioneer achievements.
Gas‐phase Preparation of SO3‐Graphite: Host‐Exchange and Exfoliation
Authors: Feicht Patrick , Breu Josef 
Published: May 2015

AbstractThe reaction of sulfur trioxide with graphite via gas phase led to an intercalation of a double layer of sulfur trioxide with a basal spacing of 11.1 Å. The SO3‐graphite was obtained atom‐efficient as a single phase product without the need of purification. The increased basal space should facilitate an exfoliation by rendering the tactoids more shear labile. A further weakening of the attractive forces within a stack was done by the replacement of sulfur trioxide with the surfactant perfluorobutanesulfonic acid leading to a basal spacing of 16.8 Å. The large basal spacings were also preserved in suspension and no defects were created. The mechanical exfoliation with ultrasound predominantly broke the platelets. A rotor‐stator device offering high shear forces was found to exfoliate the platelets more gently but there was still a good number of very small particles.
Comorbidities and Risk of Complications After Surgery for Esophageal Cancer: A Nationwide Cohort Study in Sweden
Authors: Backemar Lovisa , Lagergren Pernilla , Djärv Therese , Johar Asif , Wikman Anna , Lagergren Jesper 
Published: May 2015

AbstractBackgroundThe selection for surgery is multifaceted for patients diagnosed with esophageal cancer. Since it is uncertain how comorbidity should influence the selection, this study addressed comorbidities in relation to risk of severe complications following esophageal cancer surgery.MethodsThis population‐based cohort study was based on prospectively included patients who underwent surgical resection for an esophageal or gastro‐esophageal junctional cancer in Sweden during 2001–2005. The participation rate was 90 %. Associations between pre‐defined comorbidities and pre‐defined post‐operative complications occurring within 30 days of surgery were analyzed using multivariable logistic regression. The resulting odds ratios (ORs) and 95 % confidence intervals (CIs) were adjusted for age, sex, tumor stage, tumor histology, neoadjuvant therapy, type of surgery, annual hospital volume, other comorbidities, and other complications.ResultsAmong 609 included patients, those with cardiac disease (n = 92) experienced an increased risk of pre‐defined complications in general (adjusted OR 1.81, 95 % CI 1.13–2.90), while patients with hypertension (n = 137), pulmonary disorders (n = 79), diabetes (n = 67), and obesity (n = 66) did not. Patients with a Charlson comorbidity index score ≥2 had substantially increased risks of pre‐defined complications (adjusted OR 2.44, 95 % CI 1.60–3.72).ConclusionCardiac disease and a Charlson comorbidity index score ≥2 seem to increase the risk of severe and early post‐operative complications in patients with esophageal cancer, while hypertension, pulmonary disorders, diabetes, and obesity do not. These findings should be considered in the clinical decision‐making for improved selection of patients for surgery.