bluuebunny/crossref_metadata_2025 huggingface dataset:
The natural variance of the Arabidopsis floral secondary metabolites
Authors: Tohge Takayuki , Borghi Monica , Fernie Alisdair R.
Published: April 2018

Application of mass spectrometry-based metabolomics enables the detection of genotype-related natural variance in metabolism. Differences in secondary metabolite composition of flowers of 64 Arabidopsis thaliana (Arabidopsis) natural accessions, representing a considerable portion of the natural variation in this species are presented. The raw metabolomic data of the accessions and reference extracts derived from flavonoid knockout mutants have been deposited in the MetaboLights database. Additionally, summary tables of floral secondary metabolite data are presented in this article to enable efficient re-use of the dataset either in metabolomics cross-study comparisons or correlation-based integrative analysis of other metabolomic and phenotypic features such as transcripts, proteins and growth and flowering related phenotypes.
An open experimental database for exploring inorganic materials
Authors: Zakutayev Andriy , Wunder Nick , Schwarting Marcus , Perkins John D. , White Robert , Munch Kristin , Tumas William , Phillips Caleb
Published: April 2018

The use of advanced machine learning algorithms in experimental materials science is limited by the lack of sufficiently large and diverse datasets amenable to data mining. If publicly open, such data resources would also enable materials research by scientists without access to expensive experimental equipment. Here, we report on our progress towards a publicly open High Throughput Experimental Materials (HTEM) Database (htem.nrel.gov). This database currently contains 140,000 sample entries, characterized by structural (100,000), synthetic (80,000), chemical (70,000), and optoelectronic (50,000) properties of inorganic thin film materials, grouped in >4,000 sample entries across >100 materials systems; more than a half of these data are publicly available. This article shows how the HTEM database may enable scientists to explore materials by browsing web-based user interface and an application programming interface. This paper also describes a HTE approach to generating materials data, and discusses the laboratory information management system (LIMS), that underpin HTEM database. Finally, this manuscript illustrates how advanced machine learning algorithms can be adopted to materials science problems using this open data resource.
Conformational sampling of the intrinsically disordered dsRBD-1 domain from Arabidopsis thaliana DCL1
Authors: Suárez Irina P. , Gauto Diego F. , Hails Guillermo , Mascali Florencia C. , Crespo Roberta , Zhao Lingzi , Wang Jin , Rasia Rodolfo M.
Published: April 2018

Partial folding and stability of DCL1-dsRBD1.
Metastable electronic states in uranium tetrafluoride
Authors: Miskowiec Andrew
Published: April 2018

We present two methods for exploring metastable electronic states in a model low-symmetry actinide system.
Growth of Ni nanoclusters on irradiated graphene: a molecular dynamics study
Authors: Valencia F. J. , Hernandez-Vazquez E. E. , Bringa E. M. , Moran-Lopez J. L. , Rogan J. , Gonzalez R. I. , Munoz F.
Published: April 2018

We studied the soft landing of Ni atoms on a previously damaged graphene sheet by means of molecular dynamics simulations.
Solid-state NMR of quadrupolar nuclei for investigations into supported organometallic catalysts: scope and frontiers
Authors: Grekov D. , Vancompernolle T. , Taoufik M. , Delevoye L. , Gauvin R. M.
Published: April 2018

The scope, limitations and outlooks of half-integer quadrupolar nuclei NMR as applied to supported catalysts characterization are discussed.
Polyelectrolyte complex films influence the formation of polycrystalline micro-structures
Authors: Nakouzi Elias , Fares Hadi M. , Schlenoff Joseph B. , Steinbock Oliver
Published: April 2018

Biomorphs are life-like, inorganic microshapes of hierarchically ordered nanoparticles and their growth can be controlled by the use of tunable polyelectrolyte complex films.
Selective reduction-based, highly sensitive and homogeneous detection of iodide and melamine using chemical vapour generation-atomic fluorescence spectrometry
Authors: Chen Piaopiao , Yang Peng , Zhou Rongxing , Yang Xi , Chen Junbo , Hou Xiandeng
Published: April 2018

A selective reduction-based method was proposed for the sensitive detection of iodide and melamine using chemical vapour generation (CVG) coupled with atomic fluorescence spectrometry (AFS).
A giant 90-nucleus silver cluster templated by hetero-anions
Authors: Liu Jia-Wei , Su Hai-Feng , Wang Zhi , Li Yan-An , Zhao Quan-Qin , Wang Xing-Po , Tung Chen-Ho , Sun Di , Zheng Lan-Sun
Published: April 2018

A giant 90-nucleus silver cluster templated by hetero-anions was isolated and characterized.
Mechanistic insights into the interaction between energetic oxygen ions and nanosized ZnFe2O4: XAS-XMCD investigations
Authors: Singh Jitendra Pal , Kaur Baljeet , Sharma Aditya , Kim So Hee , Gautam Sanjeev , Srivastava Ramesh Chandra , Goyal Navdeep , Lim Weol Cheol , Lin H.-J. , Chen J. M. , Asokan K. , Kanjilal D. , Won Sung Ok , Lee Ik-Jae , Chae Keun Hwa
Published: April 2018

Irradiation of nanosized zinc ferrite with swift heavy ions leads to cation redistribution and changes in magnetic interactions.
Band bending and dipole effect at interface of metal-nanoparticles and TiO2 directly observed by angular-resolved hard X-ray photoemission spectroscopy
Authors: Sato Shunsuke , Kataoka Keita , Jinnouchi Ryosuke , Takahashi Naoko , Sekizawa Keita , Kitazumi Kousuke , Ikenaga Eiji , Asahi Ryoji , Morikawa Takeshi
Published: April 2018

Angular-resolved HAXPES elucidated band bending and edge shift are caused by electric dipole moment at interface between metal-nanoparticles and TiO2.
Forces, energetics, and dynamics of conjugated-carbon ring tethers adhered to CNTs: a computational investigation
Authors: Filla Nicholas , Ramasamy Ramaraja , Wang Xianqiao
Published: April 2018

The strength and nature of the interactions between carbon nanotubes (CNTs) and molecular tethers plays a vital role in technology such as CNT–enzyme sensors.
From plasmon-induced luminescence enhancement in gold nanorods to plasmon-induced luminescence turn-off: a way to control reshaping
Authors: Molinaro Céline , Marguet Sylvie , Douillard Ludovic , Charra Fabrice , Fiorini-Debuisschert Céline
Published: April 2018

Photo-induced nanorod reshaping due to high-energy density illumination at their longitudinal plasmon resonance, as followed by two-photon luminescence measurements.
Energy dispersive spectrometry and first principles studies on the oxidation of pentlandite
Authors: Xiong Xiaolu , Lu Xionggang , Li Guangshi , Cheng Hongwei , Xu Qian , Li Shenggang
Published: April 2018

Experimental and computational studies demonstrate the preferential oxidation of Fe sites in pentlandite due to their higher affinity to oxygen.
On the evaporation kinetics of [60] fullerene in aromatic organic solvents
Authors: Amer Maher S. , Wang Wenhu , Kollins Katlin , Altalebi Hasanain , Schwingenschlogl Udo
Published: April 2018

C60was found to induce structuring in aromatic solvents resulting in maximum evaporation rates at specific concentrations.
Multistep thermal decomposition of granular sodium perborate tetrahydrate: a kinetic approach to complex reactions in solid–gas systems
Authors: Koga Nobuyoshi , Kameno Nao , Tsuboi Yoji , Fujiwara Takayuki , Nakano Masayoshi , Nishikawa Kazuyuki , Iwasaki Murata Akiko
Published: April 2018

This article demonstrates a kinetic approach to partially overlapping multistep chemical reactions in solid–gas systems as exemplified by the thermal decomposition of granular sodium perborate tetrahydrate.
Protein–protein interactions within photosystem II under photoprotection: the synergy between CP29 minor antenna, subunit S (PsbS) and zeaxanthin at all-atom resolution
Authors: Daskalakis Vangelis
Published: April 2018

The structure of photosystem II in the presence of subunit S (PsbS) under photoprotection: implications for the energy flow.
Fundamental limitation of electrocatalytic methane conversion to methanol
Authors: Arnarson Logi , Schmidt Per S. , Pandey Mohnish , Bagger Alexander , Thygesen Kristian S. , Stephens Ifan E. L. , Rossmeisl Jan
Published: April 2018

The electrochemical oxidation of methane to methanol at remote oil fields where methane is flared is the ultimate solution to harness this valuable energy resource.
Defect evolution in ZnO and its effect on radiation tolerance
Authors: Lv Jinpeng , Li Xingji
Published: April 2018

We realized tuning the radiation tolerance of ZnO through engineering the type and concentration of intrinsic defect.
Carbon–sulfur bond formation by reductive elimination of gold(iii) thiolates
Authors: Currie Lucy , Rocchigiani Luca , Hughes David L. , Bochmann Manfred
Published: April 2018

Thiols were found to cleave Au–C bonds in (C^N^C)gold(iii) pincer complexes and to induce C–S reductive elimination reactions, to give aryl thioethers.
Propylene carbonate and γ-valerolactone as green solvents enhance Sn(iv)-catalysed hydroxymethylfurfural (HMF) production from bread waste
Authors: Yu Iris K. M. , Tsang Daniel C. W. , Yip Alex C. K. , Hunt Andrew J. , Sherwood James , Shang Jin , Song Hocheol , Ok Yong Sik , Poon Chi Sun
Published: April 2018

Propylene carbonate and γ-valerolactone prevent transformation of Sn4+(aq) into inactive SnO2(s), maintaining active Lewis acidity for glucose-to-fructose isomerisation.
The Green ChemisTREE: 20 years after taking root with the 12 principles
Authors: Erythropel Hanno C. , Zimmerman Julie B. , de Winter Tamara M. , Petitjean Laurène , Melnikov Fjodor , Lam Chun Ho , Lounsbury Amanda W. , Mellor Karolina E. , Janković Nina Z. , Tu Qingshi , Pincus Lauren N. , Falinski Mark M. , Shi Wenbo , Coish Philip , Plata Desirée L. , Anastas Paul T.
Published: April 2018

A broad overview of the achievements and emerging areas in the field of Green Chemistry.
pH-Triggered self-assembly and hydrogelation of cyclic peptide nanotubes confined in water micro-droplets
Authors: Méndez-Ardoy Alejandro , Granja Juan R. , Montenegro Javier
Published: April 2018

The controlled one-dimensional supramolecular polymerization of synthetic building blocks in confined spaces constitutes a key challenge to simplify the understanding of the fundamental physical principles behind the behavior of more complex encapsulated polymer networks.
Structure of flower-like hierarchical CdS QDs/Bi/Bi2WO6 heterojunction with enhanced photocatalytic activity
Authors: Pan Jinbo , Liu Jianjun , Ma Hecheng , Zuo Shengli , Khan Usman Ali , Yu Yingchun , Li Baoshan
Published: April 2018

A CdS QDs/Bi/Bi2WO6 heterojunction was synthesized via a facile stepwise in situ reduction and deposition process.
Novel magnetically separable Fe3O4–WSe2/NG photocatalysts: synthesis and photocatalytic performance under visible-light irradiation
Authors: An Baihong , Liu Yanan , Xu Chengcheng , Wang Han , Wan Jun
Published: April 2018

Visible light responsive Fe3O4–WSe2/NG (nitrogen doped graphene oxide) heterojunction nanocomposites were synthesized by a hydrothermal synthesis route, in which Fe3O4 and WSe2 particles were coated on the surface of NG.
Pulse laser-induced size-controllable and symmetrical ordering of single-crystal Si islands
Authors: Qi Dongfeng , Tang Shiwei , Wang Letian , Dai Shixun , Shen Xiang , Wang Chen , Chen Songyan
Published: April 2018

Optically electric- and magnetic resonance-induced dielectric nanostructures have garnered significant attention due to applications as tunable electronic and optoelectronic device.
Straightforward synthesis of enantiomerically pure 1,2,3-triazoles derived from amino esters
Authors: Silveira-Dorta Gastón , Jana Sampad , Borkova Lucie , Thomas Joice , Dehaen Wim
Published: April 2018

An easy, good-yielding access to functionalized enantiomerically pure 1,2,3-triazole derivatives of amino acids using commercially available ketones and amino esters is described.
Near-infrared light triggered photothermal and photodynamic therapy with an oxygen-shuttle endoperoxide of anthracene against tumor hypoxia
Authors: Yuan Zheng , Yu Shan , Cao Fangyi , Mao Zhengwei , Gao Changyou , Ling Jun
Published: April 2018

Novel oxygen self-carrying nanoparticles based on substituted diphenyl anthracene and IR780 were developed against tumor hypoxia.
Pb[NC5H3(CO2)2]: a white light emitting single component coordination polymer revealing high quantum efficiency and thermal stability
Authors: Qi Hai-Xin , Jo Hongil , Ok Kang Min
Published: April 2018

Pb[NC5H3(CO2)2] with a pseudo-2D topology is a single component white light emitting material with a remarkably high quantum efficiency and thermal stability.
CO2–C evolution rate in an incubation study with straw input to soil managed by different tillage systems
Authors: Li X. S. , Han H. F. , Ning T. Y. , Lal R.
Published: April 2018

A laboratory incubation experiment was conducted to assess the impact of straw input on CO2–C emissions.
Catalytic alcoholysis of alkaline extracted lignin for the production of aromatic esters over SO42−/ZrO2-ATP
Authors: Wu Zhen , Zhang Jun , Pan Qingqing , Li Xun , Zhang Yu , Wang Fei
Published: April 2018

An efficient process for the depolymerization of alkaline extracted lignin (AEL) using attapulgite (ATP)-supported solid catalysts in ethanol was developed in this work.
Enzymatic synthesis of nucleoside analogues from uridines and vinyl esters in a continuous-flow microreactor
Authors: Du Li-Hua , Shen Jia-Hong , Dong Zhen , Zhou Na-Ni , Cheng Bing-Zhuo , Ou Zhi-Min , Luo Xi-Ping
Published: April 2018

We achieved the effective controllable regioselective acylation of the primary hydroxyl group of uridine derivatives catalyzed by Lipase TL IM from Thermomyces lanuginosus with excellent conversion and regioselectivity.
Synthesis, characterization, aggregation-induced emission, solvatochromism and mechanochromism of fluorinated benzothiadiazole bonded to tetraphenylethenes
Authors: Yu Chin-Yang , Hsu Chia-Chieh , Weng Hsi-Chen
Published: April 2018

Fluorinated benzothiadiazole bonded to two tetraphenylethenes were synthesized. The compounds exhibited remarkable aggregation-induced emission, solvatochromism and mechanochromism.
Reaction control of metal-assisted chemical etching for silicon-based zone plate nanostructures
Authors: Akan Rabia , Parfeniukas Karolis , Vogt Carmen , Toprak Muhammet S. , Vogt Ulrich
Published: April 2018

Specially designed X-ray zone plates with high aspect-ratios have been fabricated via metal-assisted chemical etching, by controlling the reaction kinetics.
Formation mechanism and characterization of porous biomass carbon for excellent performance lithium-ion batteries
Authors: Li Yi , Li Chun , Qi Hui , Yu Kaifeng , Li Xiangji
Published: April 2018

Porous biomass carbon derived from corn stalks was prepared via carbonization and activation of CaCl2.
A fullerene-rhodamine B photosensitizer with pH-activated visible-light absorbance/fluorescence/photodynamic therapy
Authors: Tang Qianyun , Xiao Wanyue , Li Jiewei , Chen Dapeng , Zhang Yewei , Shao Jinjun , Dong Xiaochen
Published: April 2018

A heavy-atom-free photosensitizer (C60-RB) with pH-activable visible-light absorbance enhancement, fluorescence turn-on and triplet excited state generation was designed for tumor bioimaging and photodynamic therapy.
Construction of emission-tunable nanoparticles based on a TICT-AIEgen: impact of aggregation-induced emission versus twisted intramolecular charge transfer
Authors: Chiang Ying-Chen , Lai Zi-Lun , Chen Chih-Ming , Chang Cheng-Chung , Liu Bin
Published: April 2018

AIE dot-doped silica nanoparticles, were constructed by combining AIE dots with the dye-doping silica nanoparticle method, exhibited tunable persistent emissions.
First Sunyaev–Zel’dovich mapping with the NIKA2 camera: Implication of cluster substructures for the pressure profile and mass estimate
Authors: Ruppin F. , Mayet F. , Pratt G.W. , Adam R. , Ade P. , André P. , Arnaud M. , Aussel H. , Bartalucci I. , Beelen A. , Benoît A. , Bideaud A. , Bourrion O. , Calvo M. , Catalano A. , Comis B. , De Petris M. , Désert F.-X. , Doyle S. , Driessen E. F. C. , Goupy J. , Kramer C. , Lagache G. , Leclercq S. , Lestrade J.-F. , Macías-Pérez J. F. , Mauskopf P. , Monfardini A. , Perotto L. , Pisano G. , Pointecouteau E. , Ponthieu N. , Revéret V. , Ritacco A. , Romero C. , Roussel H. , Schuster K. , Sievers A. , Tucker C. , Zylka R.
Published: April 2018

The complete characterization of the pressure profile of high-redshift galaxy clusters, from their core to their outskirts, is a major issue for the study of the formation of large-scale structures. It is essential to constrain a potential redshift evolution of both the slope and scatter of the mass-observable scaling relations used in cosmology studies based on cluster statistics. In this paper, we present the first thermal Sunyaev–Zel’dovich (tSZ) mapping of a cluster from the sample of the New IRAM Kids Arrays (NIKA2) SZ large program that aims at constraining the redshift evolution of cluster pressure profiles and the tSZ-mass scaling relation. We observed the galaxy cluster PSZ2 G144.83+25.11 at redshiftz= 0.58 with the NIKA2 camera, a dual-band (150 and 260 GHz) instrument operated at the Institut de Radioastronomie Millimtrique (IRAM) 30-m telescope. We identify a thermal pressure excess in the south-west region of PSZ2 G144.83+25.11 and a high-redshift sub-millimeter point source that affect the intracluster medium (ICM) morphology of the cluster. The NIKA2 data are used jointly with tSZ data acquired by the Multiplexed SQUID/TES Array at Ninety Gigahertz (MUSTANG), Bolocam, andPlanckexperiments in order to non-parametrically set the best constraints on the electronic pressure distribution from the cluster core (R~ 0.02R500) to its outskirts (R~ 3R500). We investigate the impact of the over-pressure region on the shape of the pressure profile and on the constraints on the integrated Compton parameterY500. A hydrostatic mass analysis is also performed by combining the tSZ-constrained pressure profile with the deprojected electronic density profile fromXMM-Newton. This allows us to conclude that the estimates ofY500andM500obtained from the analysis with and without masking the disturbed ICM region differ by 65% and 79%, respectively. This work highlights that NIKA2 will have a crucial impact on the characterization of the scatter of theY500−M500scaling relation due to its high potential to constrain the thermodynamic and morphological properties of the ICM when used in synergy with X-ray observations of similar angular resolution. This study also presents the typical products that will be delivered to the community for all clusters included in the NIKA2 tSZ Large Program.
Bariatrische Chirurgie – Aktuelle Studienlage
Authors: Elbelt Ulf
Published: April 2018

Bariatrische Operationen ermöglichen einen nachhaltigen Gewichtsverlust und führen zu einer reduzierten Morbidität und Mortalität. In der Regel kann ein bariatrischer Eingriff ab einem Body-Mass-Index (BMI) von mindestens 40 kg/m2 (Adipositas Grad III) erfolgen, wenn vorher eine konservative Therapie der Adipositas zu einem nur unzureichenden Ergebnis geführt hat. Eine Indikation besteht auch bei einem BMI zwischen mindestens 35 und maximal 40 kg/m2 (Adipositas Grad II), wenn zusätzlich erhebliche Komorbiditäten vorliegen und eine konservative Therapie erfolglos blieb. Bariatrische Operationen können zur Remission eines vorbestehenden Diabetes mellitus Typ 2 führen, wobei die Remissionsrate und -dauer maßgeblich vom gewählten Operationsverfahren und der präoperativen Ausprägung des Diabetes mellitus Typ 2 abhängen. Zur Vermeidung von Mangelzuständen wird eine konsequente postoperative Supplementation mit Mikronährstoffen empfohlen. Insbesondere nach Magenbypassoperationen können das Auftreten von Hypoglykämien und eine erhöhte Frakturrate den längerfristigen Verlauf verkomplizieren.
Aus der Geschichte der Deutschen Gesellschaft für Innere Medizin (DGIM)
Authors: Forsbach Ralf , Hofer Hans-Georg
Published: April 2018

At the end of the 1960 s, the German Society for Internal Medicine faced a period of intensifying factional struggles. Traditional conservative views increasingly met with critics demanding reform efforts. These debates covered, among other things, the self-definition of the society, doctor-patient relationship, medical studies, hospital regulations, and the relationship between doctors and nursing staff. In 1972/73, these opposing opinions within the society became particularly obvious, when the former NS-Gaustudentenführer Gotthard Schettler, who felt strong resentments towards the members of the 1968 movement, was followed by the reform willing, politically left wing Herbert Begemann in the DGIM presidency. During his time in office, Begemann also focused on general political issues.
Erhebungseinheit für seltene pädiatrische Erkrankungen in Deutschland (ESPED) – 25 Jahre pädiatrische Epidemiologie: Eine Bestandsaufnahme
Authors: Ebrahimi-Fakhari Daniel , Zemlin Michael , Sauer Harald , Poryo Martin , Graf Norbert , Meyer Sascha
Published: April 2018

Hintergrund Die Erhebungseinheit für seltene pädiatrische Erkrankungen in Deutschland (ESPED) wurde 1992 mit dem Ziel gegründet, Daten zur Inzidenzbestimmung und zum Krankheitsverlauf seltener pädiatrischer Erkrankungen zu erheben.

Methoden und Fragestellung Retrospektive Analyse der von 1992–2017 durch ESPED erhobenen epidemiologischen Daten bezüglich untersuchter Krankheitsbilder und -gruppen sowie systematische Analyse sämtlicher nationaler und internationaler ESPED-Publikationen. Zudem wurden die Kriterien zur Evaluation von Surveillance-Systemen des Center of Disease Control and Prevention (CDC) auf ESPED bzgl. Einfachheit, Flexibilität, Rechtzeitigkeit, Qualität der Daten, Repräsentanz und Vollständigkeit, Akzeptanz und Stabilität angewandt.

Ergebnisse Im Zeitraum 1992–2017 wurden prospektiv 96 seltene Krankheitsentitäten untersucht. Die 3 größten Krankheitsgruppen waren: Infektiologie (n=30), Neuropädiatrie (n=14) und Hämatologie/Hämostaseologie (n=10). Es wurden 337 Publikationen in Kooperation mit ESPED in nationalen und internationalen Fachzeitschriften veröffentlicht. Bei den 192 Publikationen mit Impact-Faktor (IF) betrug der mediane IF 2,587 (Range 0,032–28,409). Die höchsten IF wurden in den Bereichen Endokrinologie/Stoffwechsel (n=130; medianer IF=3,534), Infektiologie (n=83; medianer IF=3,131) und Hämatologie/Hämostaseologie (n=37; medianer IF=2,497) erzielt. Unsere Untersuchung zeigte, dass ESPED die definierten CDC-Qualitätskriterien erfüllt.

Schlussfolgerung ESPED ist ein sinnvolles, qualitativ hochwertiges Instrument zur Erfassung der Inzidenz sowie zur Beschreibung klinischer Erscheinungsformen von seltenen pädiatrischen Erkrankungen. Dies spiegelt sich in Publikationen in hochkarätigen nationalen und internationalen Fachzeitschriften wider.
Methods for Arylethylation of Amines and Heteroarenes
Authors: Bracher Franz
Published: April 2018

Compared with standard N-methylation, benzylation, and alkylation of amines and N-heterocycles, N-arylethylation is significantly more challenging. In this Review the available methods for N-arylethylation are summarized, with a special focus on efficiency, selectivity, availability of the required building blocks, and ecological aspects.
Targeting Coagulase Activity in Staphylococcus aureus Bacteraemia: A Randomized Controlled Single-Centre Trial of Staphylothrombin Inhibition
Authors: Peetermans Marijke , Liesenborghs Laurens , Peerlinck Kathelijne , Wijngaerden Eric , Gheysens Olivier , Goffin Karolien , Hoylaerts Marc , Jacquemin Marc , Verhaegen Jan , Peetermans Willy , Verhamme Peter , Vanassche Thomas ,   for the Staphylothrombin Investigators
Published: April 2018

Background Staphylococcus aureus (S. aureus) bacteraemia is frequent and carries a high morbidity and mortality. Coagulases secreted by S. aureus initiate blood coagulation by directly activating prothrombin. This pathogen-activated coagulation is insensitive to most antithrombotic drugs, with the exception of small molecule direct thrombin inhibitors (DTIs). DTIs inhibit the coagulase-prothrombin complex, or staphylothrombin, and improve outcome in preclinical models of S. aureus infection.

Objective A single-centre, randomized, controlled feasibility and safety trial of staphylothrombin inhibition with DTIs in patients with S. aureus bacteraemia.

Patients and Methods Consecutive eligible adult patients with S. aureus positive blood cultures in the University Hospitals Leuven (Belgium) were randomized 1:1 to DTI (oral dabigatran 110 mg twice daily or intravenous argatroban according to activated partial thromboplastin time [aPTT]) for 7 to 10 days, or subcutaneous enoxaparin 40 mg once daily. Primary outcomes were feasibility and safety of DTI in patients with S. aureus bacteraemia. Secondary outcomes include D-dimer evolution (day 0–4) as marker of coagulation activation; inflammatory and microbiological parameters; and clinical outcomes including metastatic infections.

Results Thirty-one percent (94/303) of screened patients were enrolled. Dabigatran plasma levels inhibited staphylothrombin. Clinically relevant bleeding (5/47 vs. 5/47) and thrombotic (7/47 vs. 7/47) complications were similar in both groups. Coagulase inhibition with DTIs was associated with a trend towards faster D-dimer decrease at day 4 (–662 ± 249 ng/mL vs. –40 ± 213 ng/mL for DTI-treated patients vs. control; p = 0.06) and a numerically lower number of persistently positive blood cultures. No differences in inflammatory parameters or other clinical outcomes were observed.

Conclusion Targeting staphylothrombin with DTIs is feasible in a subset of S. aureus bacteraemic patients, with comparable safety to standard thromboprophylaxis. In future studies of staphylothrombin inhibition, feasibility can be further improved by rapid diagnostics and by strategies without concomitant anticoagulant effect.
CT-Screening beim Lungenkarzinom – wie ist die Evidenz?
Authors: Watermann Iris , Reck Martin
Published: April 2018

Was ist neu?

Effektivität des CT-Screenings Die amerikanische NLST-Studie hat erste wichtige Erkenntnisse über die Senkung der Lungenkrebsletalität mittels CT-Screening geliefert. Kritikpunkte dieser Studie sind die hohen Raten an falsch positiven Befunden und Überdiagnosen sowie die relativ kurze Nachbeobachtungszeit. Vorläufige Ergebnisse europäischer Studien konnten die Senkung der Letalität der NLST-Studie nicht bestätigen. Das CT-Screening ist in Deutschland nicht als Früherkennungsuntersuchung zugelassen.

Aktueller Status der Biomarker-Entwicklung zur Früherkennung des Lungenkarzinoms Innovative Verfahren zur Ergänzung des CT-Screenings sind momentan Gegenstand der Forschung. Hierzu zählen Blutuntersuchungen, die sogenannten Liquid Biopsies, sowie die Analyse von Atemgas-Kondensaten. Die Analyse von Blutproben erlaubt die Detektion molekularer Veränderungen. Mithilfe von Atemtests sind sogar minimale Veränderungen in der Zusammensetzung des Atemgases messbar, sodass mithilfe dieser Methode Lungenkarzinome bereits im Frühstadium erkannt werden können. Beide Verfahren könnten in Zukunft unter Umständen einen Tumor zeitlich vor der Bildgebung erkennen und würden somit die herkömmlichen bildgebenden Verfahren ergänzen. Ein weiteres Einsatzgebiet beider Methoden wäre die Identifizierung falsch positiver Lungenkrebsbefunde.
Evaluation von drei Programmen zur Lebensstiloptimierung
Authors: Keuthage Winfried , Schmich Ralf , Schoppe Theresia
Published: April 2018

In Deutschland gibt es nur wenige ärztlich geleitete Programme zur Lebensstiloptimierung, welche wiederum an nur wenigen Standorten angeboten werden. In einer nicht kontrollierten Studie wurde die Wirksamkeit von 3 Programmen miteinander verglichen: die 1-jährigen multimodalen Programme DOC WEIGHT® 2.1 (BMI > 35 kg/m2) und M.O.B.I.L.I.S. (BMI 30–40 kg/m2) sowie das 6-monatige telemedizinische ABC-Programm. Von August 2005 bis Oktober 2017 nahmen in der Schwerpunktpraxis für Diabetes und Ernährungsmedizin Münster insgesamt 262 Personen an einem dieser 3 Programme teil. Dabei konnten Patienten, die das Programm bis zum Ende durchhielten, in M.O.B.I.L.I.S. 5,4 %, in DOC WEIGHT® 2.1 6,4 % (jeweils nach 12 Monaten) und im ABC-Programm 7,7 % (nach 6 Monaten) ihres Gewichts abnehmen. Waren die Patienten jedoch nicht nur adipös, sondern hatten bereits einen manifesten Typ-2-Diabetes, war der Effekt in allen 3 Interventionsgruppen weniger stark ausgeprägt als bei Studienteilnehmern ohne diese Stoffwechselstörung. Positive Effekte hatten die Programme auch bezüglich des HbA1c-Werts: In DOC WEIGHT® 2.1 sank er um 0,5 Prozentpunkte, im ABC-Programm um 0,8 Prozentpunkte, nur bei den M.O.B.I.L.I.S.-Teilnehmern war im Beobachtungzeitraum keine HbA1c-Reduktion festzustellen. Den Ergebnissen zufolge lassen sich die verschiedenen Programme zur Lebensstiloptimierung innerhalb einer Schwerpunktpraxis erfolgreich einsetzen.
Sprechverständlichkeit und Partnerschaftsqualität bei Paaren nach einer Laryngektomie – Die Sicht der Partner
Authors: Steckel Isabelle , Singer Susanne , Keszte Judith , Pabst Friedemann , Meyer Alexandra
Published: April 2018

Hintergrund Nach einer vollständigen Entfernung des Kehlkopfes (Laryngektomie; LE) aufgrund von Kehlkopfkrebs verändert sich die Sprechverständlichkeit der Patienten, was auch erhebliche Auswirkungen auf deren partnerschaftliche Kommunikation und Partnerschaftsqualität haben kann. Die vorliegende Studie untersucht die Folgen der veränderten Sprechverständlichkeit der Patienten auf partnerschaftliche Kommunikation und Partnerschaftsqualität aus Sicht der Partner.

Methode 70 Partner von Kehlkopfkrebs-Patienten mit einer Laryngektomie aus 13 Kliniken in Mitteldeutschland wurden 2 (t1) und 3 (t2) Jahre nach LE zu ihrer Partnerschaftsqualität (Hahlwegs Partnerschaftsfragebogen, PFB) und ihrer partnerschaftlichen Kommunikation befragt. Außerdem wurde die Sprechverständlichkeit der Patienten (Post-Laryngektomie-Telefonverständlichkeitstest, PLTT) gemessen und die Sprechverständlichkeit aus Sicht der Partner erfragt.

Ergebnisse 37% (t1) bzw. 57% (t2) der Partner bewerteten die Sprechverständlichkeit der Patienten mit einer Laryngektomie als gut. Im Vergleich zu Frauen der Allgemeinbevölkerung stritten sich die Partnerinnen nicht häufiger, gaben aber weniger gemeinsame Aktivitäten und Kommunikation in ihrer Partnerschaft an. Partner aphoner Patienten stritten sich zu beiden Messzeitpunkten häufiger, kamen schlechter mit dem veränderten Sprechen zurecht und erlebten häufiger eine Verschlechterung ihrer Paarbeziehung seit der Erkrankung.

Schlussfolgerung Die Ergebnisse unterstreichen die Bedeutung der logopädischen Betreuung auch im Hinblick auf die Partnerschaftsqualität. Außerdem weisen sie darauf hin, dass Interventionen zur Förderung der partnerschaftlichen Kommunikation und zum Ausbau von Paaraktivitäten angeregt werden sollten.
Calibrated work function mapping by Kelvin probe force microscopy
Authors: Fernández Garrillo Pablo A. , Grévin Benjamin , Chevalier Nicolas , Borowik Łukasz
Published: April 2018

We propose and demonstrate the implementation of an alternative work function tip calibration procedure for Kelvin probe force microscopy under ultrahigh vacuum, using monocrystalline metallic materials with known crystallographic orientation as reference samples, instead of the often used highly oriented pyrolytic graphite calibration sample. The implementation of this protocol allows the acquisition of absolute and reproducible work function values, with an improved uncertainty with respect to unprepared highly oriented pyrolytic graphite-based protocols. The developed protocol allows the local investigation of absolute work function values over nanostructured samples and can be implemented in electronic structures and devices characterization as demonstrated over a nanostructured semiconductor sample presenting Al0.7Ga0.3As and GaAs layers with variable thickness. Additionally, using our protocol we find that the work function of annealed highly oriented pyrolytic graphite is equal to 4.6 ± 0.03 eV.
MoS2 synthesis by gas source MBE for transition metal dichalcogenides integration on large scale substrates
Authors: El Kazzi S. , Mortelmans W. , Nuytten T. , Meersschaut J. , Carolan P. , Landeloos L. , Conard T. , Radu I. , Heyns M. , Merckling C.
Published: April 2018

We present in this paper the use of Gas Source Molecular Beam Epitaxy for the large-scale growth of transition metal dichalcogenides. Fiber-textured MoS2 co-deposited thin films (down to 1 MLs) are grown on commercially 200 mm wafer size templates where MX2 crystalline layers are achieved at temperatures ranging from RT to 550 °C. Raman Spectroscopy and photoluminescence measurements along with X-Ray Photoelectron Spectroscopy show that a low growth rate is essential for complete Mo sulfurization during MoS2 co-deposition. Finally, cross-section Transmission Electron Microscopy investigations are discussed to highlight the influence of SiO2 and Al2O3 used surfaces on MoS2 deposition.
3D-glass molds for facile production of complex droplet microfluidic chips
Authors: Tovar Miguel , Weber Thomas , Hengoju Sundar , Lovera Andrea , Munser Anne-Sophie , Shvydkiv Oksana , Roth Martin
Published: April 2018

In order to leverage the immense potential of droplet microfluidics, it is necessary to simplify the process of chip design and fabrication. While polydimethylsiloxane (PDMS) replica molding has greatly revolutionized the chip-production process, its dependence on 2D-limited photolithography has restricted the design possibilities, as well as further dissemination of microfluidics to non-specialized labs. To break free from these restrictions while keeping fabrication straighforward, we introduce an approach to produce complex multi-height (3D) droplet microfluidic glass molds and subsequent chip production by PDMS replica molding. The glass molds are fabricated with sub-micrometric resolution using femtosecond laser machining technology, which allows directly realizing designs with multiple levels or even continuously changing heights. The presented technique significantly expands the experimental capabilities of the droplet microfluidic chip. It allows direct fabrication of multilevel structures such as droplet traps for prolonged observation and optical fiber integration for fluorescence detection. Furthermore, the fabrication of novel structures based on sloped channels (ramps) enables improved droplet reinjection and picoinjection or even a multi-parallelized drop generator based on gradients of confinement. The fabrication of these and other 3D-features is currently only available at such resolution by the presented strategy. Together with the simplicity of PDMS replica molding, this provides an accessible solution for both specialized and non-specialized labs to customize microfluidic experimentation and expand their possibilities.
First-principles study of perpendicular magnetic anisotropy in ferrimagnetic D22-Mn3X (X = Ga, Ge) on MgO and SrTiO3
Authors: Yang B. S. , Jiang L. N. , Chen W. Z. , Tang P. , Zhang J. , Zhang X.-G. , Yan Y. , Han X. F.
Published: April 2018

The magnetic anisotropy energy (MAE) of bulk D022-Mn3X (X = Ga, Ge), Mn3X/MgO, and Mn3X/STiO3(STO) heterostructures is calculated from first principles calculations. The main source of the large perpendicular magnetic anisotropy (PMA) of bulk Mn3X is identified as Mn atoms in the Mn-Mn layer. In the four heterostructures, the magnetic moment of interfacial Mn atoms was reversed when Mn3X was epitaxially grown on MgO and STO substrates. More importantly, a large in-plane tensile strain induced by lattice mismatch between Mn3X and MgO significantly changes the MAE, explaining the difficulty in experiments to obtain PMA in epitaxial Mn3X/MgO. Furthermore, interface and surface Mn atoms also help to enhance the PMA of Mn3X/STO (MgO) heterostructures due to dxy and dz2 states changing from occupied states in bulk Mn3X to unoccupied states in the interface (surface) Mn of the heterostructures. These results suggest that the PMA of manganese compound heterostructures can be produced by decreasing the lattice mismatch with substrates and will guide the search for ultrathin manganese compound films with high PMA epitaxially grown on substrates for the application of spintronic devices.
Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study
Authors: Dupuy Nicolas , Casula Michele
Published: April 2018

By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes’ ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.
Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles
Authors: Banchio Adolfo J. , Heinen Marco , Holmqvist Peter , Nägele Gerhard
Published: April 2018

We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in concentrated suspensions of charge-stabilized colloidal spheres. In theory and simulation, the spheres are assumed to interact directly by a hard-core plus screened Coulomb effective pair potential. The intermediate scattering function, fc(q, t), is calculated by elaborate accelerated Stokesian dynamics (ASD) simulations for Brownian systems where many-particle hydrodynamic interactions (HIs) are fully accounted for, using a novel extrapolation scheme to a macroscopically large system size valid for all correlation times. The study spans the correlation time range from the colloidal short-time to the long-time regime. Additionally, Brownian Dynamics (BD) simulation and mode-coupling theory (MCT) results of fc(q, t) are generated where HIs are neglected. Using these results, the influence of HIs on collective and self-diffusion and the accuracy of the MCT method are quantified. It is shown that HIs enhance collective and self-diffusion at intermediate and long times. At short times self-diffusion, and for wavenumbers outside the structure factor peak region also collective diffusion, are slowed down by HIs. MCT significantly overestimates the slowing influence of dynamic particle caging. The dynamic scattering functions obtained in the ASD simulations are in overall good agreement with our dynamic light scattering (DLS) results for a concentration series of charged silica spheres in an organic solvent mixture, in the experimental time window and wavenumber range. From the simulation data for the time derivative of the width function associated with fc(q, t), there is indication of long-time exponential decay of fc(q, t), for wavenumbers around the location of the static structure factor principal peak. The experimental scattering functions in the probed time range are consistent with a time-wavenumber factorization scaling behavior of fc(q, t) that was first reported by Segrè and Pusey [Phys. Rev. Lett. 77, 771 (1996)] for suspensions of hard spheres. Our BD simulation and MCT results predict a significant violation of exact factorization scaling which, however, is approximately restored according to the ASD results when HIs are accounted for, consistent with the experimental findings for fc(q, t). Our study of collective diffusion is amended by simulation and theoretical results for the self-intermediate scattering function, fs(q, t), and its non-Gaussian parameter α2(t) and for the particle mean squared displacement W(t) and its time derivative. Since self-diffusion properties are not assessed in standard DLS measurements, a method to deduce W(t) approximately from fc(q, t) is theoretically validated.
Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response
Authors: Caricato Marco
Published: April 2018

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.
Instability of a shear layer between multicomponent fluids at supercritical pressure
Authors: Fu Qing-fei , Zhang Yun-xiao , Mo Chao-jie , Yang Li-jun
Published: April 2018

The temporal instability of a thin shear layer lying between streams of two components of fluids has been studied. The effects of density profile of the layer on the instability behavior were mainly considered. The detailed density profile was obtained through Linear Gradient Theory. The eigenvalue problem was calculated, and the temporal instability curves were obtained for the thermodynamic parameters, e.g. pressure and temperature. The results show that, increase of pressure leads to the increase of the maximum growth rate. However, increasing pressure has opposite effects on the disturbances with small and large wave length. The increase of temperature causes the decrease of disturbance growth rate. The instability behavior of the shear layers was determined mainly by the interval between the inflections of the velocity and density profiles, and the maximum density gradient. The total effects, determined by coupling density stratification, and interval between the inflections of the velocity and density profiles, were quite distinct for different ranges of temperature and pressure.
Assessment of solidity effect on the power performance of H-rotor vertical axis wind turbines in turbulent flows
Authors: Lam H. F. , Liu Y. M. , Peng H. Y. , Lee C. F. , Liu H. J.
Published: April 2018

Recent research suggests that vertical axis wind turbines (VAWTs) are suitable for urban installations. Nevertheless, systematic investigation of the power performance of VAWTs operating in flows of various turbulence levels remains limited. This study presents the influence of solidity on the aerodynamic performance of H-rotor VAWTs immersed in turbulence via wind tunnel tests. Homogeneous turbulence of various levels was generated by a wooden grid. A turbine control system was used to tune the blade speed ratio (BSR) and measure the rotational speed and torque. The relationship between the turbine's power coefficient, CP, and BSR, λ, was examined at different turbulence levels, I. Further, the impact of changes in the solidity ratio, σ, on the CP–λ curve was investigated. The analysis results show that the CP value of the turbine in turbulent flows was, on average, two times that of the one in smooth flow. However, a simple relationship between the increase in turbulence intensity and the increase in power performance of the wind turbine cannot be concluded. It was also observed that the turbine with a higher solidity obtained a larger rated CP, irrespective of flow regimes. Moreover, the turbine with a medium solidity ratio, σ = 0.45, was able to produce power over a broader range of BSRs than the one with low/high solidity in turbulent flows.
Generating millimeter-wave Bessel beam with orbital angular momentum using reflective-type metasurface inherently integrated with source
Authors: Shen Yizhu , Yang Jiawei , Meng Hongfu , Dou Wenbin , Hu Sanming
Published: April 2018

Metasurfaces, orbital angular momenta (OAM), and non-diffractive Bessel beams have been attracting worldwide research. Combining the benefits of these three promising techniques, this paper proposes a metasurface-based reflective-type approach to generate a first-order Bessel beam carrying OAM. To validate this approach, a millimeter-wave metasurface is analyzed, designed, fabricated, and measured. Experimental results agree well with simulation. Moreover, this reflective-type metasurface, generating a Bessel beam with OAM, is inherently integrated with a planar feeding source in the same single-layer printed circuit board. Therefore, the proposed design features low profile, low cost, easy integration with front-end active circuits, and no alignment error between the feeding source and the metasurface.
Engineering small tubes with changes in diameter for the study of kidney cell organization
Authors: Venzac Bastien , Madoun Randa , Benarab Taous , Monnier Sylvain , Cayrac Fanny , Myram Sarah , Leconte Ludovic , Amblard François , Viovy Jean-Louis , Descroix Stéphanie , Coscoy Sylvie
Published: April 2018

Multicellular tubes are structures ubiquitously found during development and in adult organisms. Their topologies (diameter, direction or branching), together with their mechanical characteristics, play fundamental roles in organ function and in the emergence of pathologies. In tubes of micrometric range diameters, typically found in the vascular system, renal tubules or excretory ducts, cells are submitted to a strong curvature and confinement effects in addition to flow. Then, small tubes with change in diameter are submitted to a local gradient of shear stress and curvature, which may lead to complex mechanotransduction responses along tubes, and may be involved in the onset or propagation of cystic or obstructive pathologies. We describe here a simple method to build a microfluidic device that integrates cylindrical channels with changes in diameter that mimic in vivo tube geometries. This microfabrication approach is based on molding of etched tungsten wires, which can achieve on a flexible way any change in diameter in a polydimethylsiloxane (PDMS) microdevice. The interest of this biomimetic multitube system has been evidenced by reproducing renal tubules on chip. In particular, renal cell lines were successfully seeded and grown in PDMS circular tubes with a transition between 80 μm and 50 μm diameters. Thanks to this biomimetic platform, the effect of the tube curvature has been investigated especially regarding cell morphology and orientation. The effect of shear stress on confluent cells has also been assessed simultaneously in both parts of tubes. It is thus possible to study interconnected cell response to differential constraints which is of central importance when mimicking tubes present in the organism.