bluuebunny/crossref_metadata_2025_split huggingface dataset:
Distinct linkage between winter Tibetan Plateau snow depth and early summer Philippine Sea anomalous anticyclone
Authors: Ren Hong‐Chang , Li Weijing , Ren Hong‐Li , Zuo Jinqing 
Published: February 2016

AbstractThis article demonstrates that the above‐normal Tibetan Plateau snow depth (TPSD) in winter appears to be followed by an intensified Philippine Sea anticyclone in June (PSAC‐J), and vice versa. This linkage is clearly independent of the relationship between the El Niño‐Southern Oscillation (ENSO) and the PSAC‐J. Moreover, winter TPSD anomalies are typically associated with a PSAC‐J pattern that shifts northwards compared with that associated with ENSO. A better understanding of the combined effects of the winter TPSD and ENSO on the PSAC‐J could improve our ability to predict both the East Asia summer monsoon and variations in the Meiyu–Changma–Baiu rainbelt.
Efficient kinetic resolution of (RS)‐1‐phenylethanol by a mycelium‐bound lipase from a wild‐type Aspergillus oryzae strain
Authors: Yan Hong‐De , Wang Zhao , Qian Jun‐Qing 
Published: February 2016

AbstractA mycelium‐bound lipase from Aspergillus oryzae (AOL) exhibited excellent enantioselectivity for kinetic resolution of (RS)‐1‐phenylethanol ((RS)‐1‐PE) in organic solvent. The various reaction parameters affecting the conversion and enantioselectivity were studied, including type of acyl donor, solvent, molar ratio, temperature, enzyme amount, and substrate concentration. The optimum reaction conditions were found to be transesterification with vinyl acetate at 30 °C in methyl tert‐butyl ether with a vinyl acetate: (RS)‐1‐PE molar ratio of 1:1 and an enzyme concentration of 60 g/L. At the optimum reaction conditions, the conversion could reach above 46% with >99% enantiomeric excess of the product, (R)‐1‐phenylethyl acetate, when the substrate concentration was below 1.4 M. The enzyme displayed an excellent enantioselectivity with an E‐value of >200 and a strong tolerance for high substrate concentration of up to 1.8 M. Those results indicated that AOL was a promising biocatalyst in the kinetic resolution of (RS)‐1‐PE.
Auswirkung von Wärmeverschiebungsvorgängen in energieeffizient sanierten Bestandswohngebäuden
Authors: Osterhage Tanja , Davide Calì , Müller Dirk , Voß Rouven 
Published: February 2016

AbstractIn den letzten Jahren wurden die Anforderungen der EnEV seitens des Gesetzgebers an die thermische Gebäudehülle bei Sanierungen und Neubauten strenger. Die dadurch sinkenden Transmissionswärmeverluste nach außen führen zu einer zunehmenden Bedeutung der Wärmeverschiebungen innerhalb des Gebäudes.Die Bestimmung der hier vorgestellten Wärmetransmissionen erfolgt am Beispiel eines vom BMWi geförderten Forschungsvorhabens, bei dem drei Wohngebäuderiegel mit 90 Wohneinheiten aus den 1950/60er Jahren unterschiedlich saniert wurden. Ein hochauflösendes Monitoring ermöglicht eine detaillierte Analyse der Effizienz der sanierten Gebäude sowie deren Anlagentechnik und bildet die Grundlage für die Simulationsmodelle.Die Simulationsergebnisse zur detaillierten Betrachtung der Wärmetransmission in Mehrfamilienhäusern geben Aufschluss darüber, dass die Wärmegewinne durch angrenzende Wohnungen die Verluste durch Transmission über die wärmeübertragende Umfassungsfläche teilweise oder sogar vollständig kompensieren können.Effect of heat displacement in energy efficient residential buildings. During the last years, the requirements of the German Buildings Energy Saving Ordinance “EnEV” became more strict for both new and refurbished buildings. The decreasing transmission losses to the outside lead to an increasing importance of heat displacements between different dwellings within the building.Within a field test project, financed by the Federal Ministery for Economic Affairs and Energy (BMWi), the heat transmissions between dwellings of two buildings were quantified. Three residential buildings with each 30 apartments, built in the fifties, were differently refurbished. A high‐resolution monitoring allows a detailed analysis of the efficiency of the buildings and their HVAC system, and provides the basis for the simulation models.As the results from the simulation of the heat transmission in the buildings show, some apartments can partially or even completely compensate the transmission losses over the building envelope through the heat gains received from neighboring apartments. For other apartments, losses to the neighbors represent a consistent part of the total heat losses.
Reassessing the economic value of advanced level mathematics
Authors: Adkins Michael , Noyes Andrew 
Published: February 2016

In the late 1990s, the economic return to Advanced level (A‐level) mathematics was examined. The analysis was based upon a series of log‐linear models of earnings in the 1958 National Child Development Survey (NCDS) and the National Survey of 1980 Graduates and Diplomates. The core finding was that A‐level mathematics had a unique earnings premium of 7–10% at age 33. In recent years, this finding has contributed to the government's agenda of increasing participation in post‐16 study of advanced mathematics in England. Given that the 1958 NCDS participants are now 57 years old, this paper repeats this important work using the 1970 British Cohort Study (BCS). Updated models are used to investigate whether the A‐level mathematics premium also existed at age 34 for the 1970 BCS participants. There does appear to be a return of approximately 11% when replicating the original model closely but the robustness of this result depends on the model specification, sample size and the handling of missing data. We consider theoretical explanations of these findings and their implications for policy and future research.
Properties, theoretical study and crystal structure of 3‐benzothiazole‐9‐ethyl carbazole
Authors: Gu Yingchun , Lin Dayong , Fei Xuening , Wang Cuihong , Li Ling , Tang Yalin , Zhou Jianguo 
Published: February 2016

AbstractThe title compound of 3‐benzothiazole‐9‐ethyl carbazole was synthesized by the reaction of 3‐aldehyde‐9‐ethyl carbazole and 2‐aminothiophenol. The compound was characterized by 1H nuclear magnetic resonance (NMR) and mass spectrometry (MS). Its crystal structure was obtained and determined by single crystal X‐ray diffraction. The results showed that the crystal belongs to the orthorhombic crystal system and the cell parameters of space group P2(1)2(1)2(1) were a = 5.6626 (12) Å, b = 12.606 (3) Å, c = 22.639 (5) Å, α = 90°, β = 90°, γ = 90°, V = 1616.0 (6) Å3, Z = 4, Dc = 1.350 mg/m3. The UV–vis and fluorescence spectra were also studied preliminarily. The fluorescence spectra of the title compound with bovine serum albumin (BSA) showed that BSA could be marked with the compound and the stability constant between them was 0.82 × 107 M−1. Meanwhile, the crystal and molecule were theoretically surveyed by density functional tight‐binding (DFTB). The results showed that there was an orbital overlap for lowest unoccupied molecular orbital (LUMO) between the neighbouring molecules for the crystal, which is different from the molecule structure. It was also showed that the crystal structure is a non‐conductor. Copyright © 2016 John Wiley & Sons, Ltd.
Predictive approach for protein aggregation: Correlation of protein surface characteristics and conformational flexibility to protein aggregation propensity
Authors: Galm Lara , Amrhein Sven , Hubbuch Jürgen 
Published: February 2016

ABSTRACTThe aggregation of proteins became one of the major challenges in the development of biopharmaceu­ticals since the formation of aggregates can affect drug quality and immunogenicity. However, aggregation mechanisms are highly complex and the investigation requires cost, time, and material intensive experi­mental effort. In the present work, the predictive power of protein characteristics for the phase behavior of three different proteins which are very similar in size and structure was studied. In particular, the surface hydrophobicity, zeta potential, and conformational flexibility of human lysozyme, lysozyme from chicken egg white, and α‐lactalbumin at pH 3, 5, 7, and 9 were assessed and examined for correlation with experimental stability studies focusing on protein phase behavior induced by sodium chloride and ammonium sulfate. The molecular dynamics (MD) simulation based study of the conformational flexibility without precipitants was able to identify highly flexible protein regions which could be associated to the less regular secondary structure elements and random coiled and terminal regions in particular. Conformational flex­ibility of the entire protein structure and protein surface hydrophobicity could be correlated to differing aggregation propensities among the studied proteins and could be identified to be applicable for predic­tion of protein phase behavior in aqueous solution without precipitants. For prediction of protein phase behavior and aggregation propensity in aqueous solution with precipitants, protein flexibility was further studied in dependency of salt concentration and species by means of human lysozyme. Even though the results of the salt dependent MD simulations could not be shown to be sufficient for prediction of salt depending phase behavior, this study revealed a more pronounced destabilizing effect of ammonium sulfate in comparison to sodium chloride and thus, was found to be in good agreement with theoretical considerations along the Hofmeister series as well as experimentally evaluated phase behavior. Biotechnol. Bioeng. 2017;114: 1170–1183. © 2016 Wiley Periodicals, Inc.
Evolution of universal review and disclosure of MRI reports to research participants
Authors: Shoemaker Jody M. , Cole Caitlin , Petree Linda E. , Helitzer Deborah L. , Holdsworth Mark T. , Gluck John P. , Phillips John P. 
Published: February 2016

AbstractBackgroundAlthough incidental findings (IF) are commonly encountered in neuroimaging research, there is no consensus regarding what to do with them. Whether researchers are obligated to review scans for IF, or if such findings should be disclosed to research participants at all, is controversial. Objective data are required to inform reasonable research policy; unfortunately, such data are lacking in the published literature. This manuscript summarizes the development of a radiology review and disclosure system in place at a neuroimaging research institute and its impact on key stakeholders.MethodsThe evolution of a universal radiology review system is described, from inception to its current status. Financial information is reviewed, and stakeholder impact is characterized through surveys and interviews.ResultsConsistent with prior reports, 34% of research participants had an incidental finding identified, of which 2.5% required urgent medical attention. A total of 87% of research participants wanted their magnetic resonance imaging (MRI) results regardless of clinical significance and 91% considered getting an MRI report a benefit of study participation. A total of 63% of participants who were encouraged to see a doctor about their incidental finding actually followed up with a physician. Reasons provided for not following‐up included already knowing the finding existed (14%), not being able to afford seeing a physician (29%), or being reassured after speaking with the institute's Medical Director (43%). Of those participants who followed the recommendation to see a physician, nine (38%) required further diagnostic testing. No participants, including those who pursued further testing, regretted receiving their MRI report, although two participants expressed concern about the excessive personal cost. The current cost of the radiology review system is about $23 per scan.ConclusionsIt is possible to provide universal radiology review of research scans through a system that is cost‐effective, minimizes investigator burden, and does not overwhelm local healthcare resources.
The blue child – amiodarone‐induced blue‐gray skin syndrome and pulmonary mass in a child
Authors: Paech Christian , Wagner Franziska , Suchowerskyj Philipp , Weidenbach Michael 
Published: February 2016

Key clinical messageAdverse effects of amiodarone are rarely seen in pediatric patients, but may occur if amiodarone is applied for long‐term treatment. Two rather rare phenomena are blue‐gray skin pigmentation and pulmonary mass. They represent important differential diagnoses from more common clinical complications like pneumonia and drug‐induced toxic skin lesions.
Iridium(I) N‐Heterocyclic Carbene (NHC)/Phosphine Catalysts for Mild and Chemoselective Hydrogenation Processes
Authors: Kerr William J. , Mudd Richard J. , Brown Jack A. 
Published: February 2016

AbstractThe directed chemoselective hydrogenation of olefins has been established by using iridium(I) catalysts, which feature a tuned NHC/phosphine ligand combination. This selective reduction process has been demonstrated in a wide array of solvents, including more environmentally acceptable media, also allowing further refinement of hydrogenation selectivity.
Flexible Structural Features of Pentafulvene Titanium Derivatives: Isolation and Characterization of NHC Complexes
Authors: Manßen Manfred , Adler Christian , Beckhaus Rüdiger 
Published: February 2016

AbstractThe reaction of η5,η1‐pentafulvene titanium complexes with the strong N‐heterocyclic carbene (NHC) donor 1,3,4,5‐tetramethylimidazole‐2‐ylidene, leads to the formation of isolable NHC titanium adducts, featuring a haptotropic shift of the pentafulvene ligand, proved by single crystal X‐ray diffraction as well as NMR spectroscopy studies.
Accessing the Triplet State in Heavy‐Atom‐Free Perylene Diimides
Authors: Yu Zhenyi , Wu Yishi , Peng Qian , Sun Chunlin , Chen Jianwei , Yao Jiannian , Fu Hongbing 
Published: February 2016

AbstractPrevious studies of perylenediimides (PDIs) mostly utilized the lowest singlet excited state S1. Generation of a triplet excited state (T1) in PDIs is important for applications ranging from photodynamic therapy to photovoltaics; however, it remains a formidable task. Herein, we developed a heavy‐atom‐free strategy to prompt the T1←S1 intersystem crossing (ISC) by introducing electron‐donating aryl (Ar) groups at the head positions of an electron‐deficient perylenediimide (PDI) core. We found that the ISC efficiency increases from 8 to 54 % and then to 86 % by increasing the electron‐donating ability of head‐substituted aryl groups from phenyl (p‐PDI) to methoxyphenyl (MeO‐PDI) and then to methylthioxyphenyl (MeS‐PDI). By enhancing the intramolecular charge‐transfer (ICT) interaction from p‐PDI to MeO‐PDI, and then to MeS‐PDI, singlet oxygen generation via energy‐transfer reactions from T1 of PDIs to 3O2 was demonstrated with the highest yield of up to 80 %. These results provide guidelines for developing new triplet‐generating PDIs and related rylene diimides for optoelectronic applications.
Construction of Spirocyclic Oxindoles through Regio‐ and Stereoselective [3+2] or [3+2]/[4+2] Cascade Reaction of α,β‐Unsaturated Imines with 3‐Isothiocyanato Oxindole
Authors: Du Dan , Xu Qin , Li Xiao‐Ge , Shi Min 
Published: February 2016

AbstractOn the basis of asymmetric regioselective [3+2] or [3+2]/[4+2] cascade reaction of 3‐isothiocyanato oxindoles with C=C and C=N bonds of α,β‐unsaturated methanesulfonamides, diversified S‐containing heterocyclic spirooxindole derivatives could be obtained in high yields along with good to excellent diastereo‐ and enantioselectivities under mild conditions in the presence of cinchona alkaloid‐derived organocatalysts.
Forward Modeling of VTI Media in the Frequency‐Space Domain Based on an Average‐Derivative Optimal Method
Authors: Heng ZHANG , Hong LIU , Xiang‐De TANG , Yang WANG , Bao‐Jin ZHANG 
Published: February 2016

AbstractThis paper proposed a new kind of qP wave equation second‐order 9‐point scheme of two‐dimensional vertical transversely isotropic (VTI) media in the frequency‐space domain based on an average‐derivative optimal method (ADM for short). This scheme represents the finite‐difference approximations of the second‐order centered spatial‐derivative terms of two‐dimensional VTI media qP wave equation as the weighted average of 3 grid points in orthogonal directions and the acceleration term as the weighted average of all 9 grid points. Determining the optimal weighting coefficients of the second‐order centered spatial‐derivative terms and the acceleration term by using the least‐square optimal method to minimize numerical dispersion, the number of grid points per wavelength bounded by a phase velocity error range of ±1% is only 3.57. But the VTI conventional 9‐point scheme needs approximately 12 grid points per wavelength bounded by the same error range of ±1%, so the ADM method significantly increases the computational accuracy. The numerical example of the complex BP2007 2D VTI ocean standard model also proves the validity and precision of the VTI media ADM 9‐point scheme.
Affinity of Glycan‐Modified Nanodiamonds towards Lectins and Uropathogenic Escherichia Coli
Authors: Turcheniuk Volodymyr , Turcheniuk Kostiantyn , Bouckaert Julie , Barras Alexandre , Dumych Tetiana , Bilyy Rostyslav , Zaitsev Vladimir , Siriwardena Aloysius , Wang Qi , Boukherroub Rabah , Szunerits Sabine 
Published: February 2016

AbstractNanodiamond particles (NDs) modified with glycan ligands are revealing themselves to have great promise as new nanomaterials for combating biofilm formation and as promising anti‐adhesive scaffolds. Currently, the strategies at hand to formulate glycan‐modified NDs (glyco‐NDs) are limited to a few reports. We demonstrate herein that the photoinduced covalent attachment of unmodified sugars results in glyco‐NDs with high binding affinity to lectins and a uropathogenic Escherichia coli strain (E. coli UTI89). While the binding affinities of glyco‐NDs to different lectins is partially sacrificed when monosaccharides such as mannose are photochemically integrated onto NDs, in the case of disaccharides and oligosaccharides the binding affinity of glyco‐NDs to lectins is preserved. Moreover, mannan‐modified NDs show strong interactions with uropathogenic E. coli., suggesting the effectiveness of photochemically formed glyco‐NDs for disruption of E. coli‐mediated biofilms.
Structural Evolution of an Organic Semiconducting Molecule onto a Soft Substrate
Authors: Martínez‐Tong Daniel E. , Ruzié Christian , Geerts Yves H. , Sferrazza Michele 
Published: February 2016

AbstractThe structural organization and evolution of the organic semiconducting molecule 2,7‐dioctyloxy[1]benzothieno[3,2‐b]‐benzothiophene on a soft matrix is studied. Thin films of a blend formed from polystyrene and the molecule were prepared by spin‐coating onto silicon substrates, which were subsequently studied by using a combination of microscopy and scattering techniques. The organic semiconducting molecule segregated to the surface and developed a phase with a different structure to the bulk, as in the case of a substrate induced phase observed previously. Under a solvent vapor annealing procedure, the growth of micrometer‐sized tetragonal crystals onto the polymer surface was observed, which was not evidenced for the silicon substrates.
δ‐Methyl Branching in the Side Chain Makes the Difference: Access to Room‐Temperature Discotics
Authors: Kirres Jochen , Knecht Friederike , Seubert Philipp , Baro Angelika , Laschat Sabine 
Published: February 2016

AbstractAlthough discotic liquid crystals are attractive functional materials, their use in electronic devices is often restricted by high melting and clearing points. Among the promising candidates for applications are [15]crown‐5 ether‐based liquid crystals with peripheral n‐alkoxy side chains, which, however, still have melting points above room temperature. To overcome this problem, a series of o‐terphenyl and triphenylene [15]crown‐5 ether derivatives was prepared in which δ‐methyl‐branched alkoxy side chains of varying lengths substitute the peripheral linear alkoxy chains. The mesomorphic properties of the novel crown ethers were studied by differential scanning calorimetry, polarizing optical microscopy, and X‐ray diffraction.δ‐Methyl branching indeed lowers melting points resulting in room‐temperature hexagonal columnar mesophases. The mesophase widths, which ranged from 87 to 30 K for o‐terphenyls, significantly increased to 106–147 K for the triphenylenes depending on the chain lengths, revealing the beneficial effect of a flat mesogen, due to improved π–π interactions.
On the Role of Viscosity in the Eyring Equation
Authors: Kistemaker Jos C. M. , Lubbe Anouk S. , Bloemsma Erik A. , Feringa Ben L. 
Published: February 2016

AbstractTransition‐state theory allows for the characterization of kinetic processes in terms of enthalpy and entropy of activation by using the Eyring equation. However, for reactions in solution, it fails to take the change of viscosity of solvents with temperature into account. A second‐generation unidirectional rotary molecular motor was used as a probe to study the effects of temperature‐dependent viscosity changes upon unimolecular thermal isomerization processes. By combining the free‐volume model with transition‐state theory, a modified version of the Eyring equation was derived, in which the rate is expressed in terms of both temperature and viscosity.
Labelling Bacterial Nanocages with Photo‐switchable Fluorophores
Authors: Putri Rindia M. , Fredy Jean Wilfried , Cornelissen Jeroen J. L. M. , Koay Melissa S. T. , Katsonis Nathalie 
Published: February 2016

AbstractThe robustness and biocompatibility of bacterial nanocages holds promise for bio‐nanotechnologies. The propensity of these nano‐carriers to penetrate cells has been demonstrated, which calls for the development of tracking strategies, both in vitro and in vivo. Here, we label bacterial nanocages with photo‐switchable fluorophores, to facilitate their imaging by super‐resolution microscopy. We demonstrate the functionalization of the encapsulin from Brevibacterium linens with a spiropyran, which is not fluorescent, by covalent attachment to the amine residues at the outer encapsulin shell. Upon alternating irradiation with ultraviolet and visible light, the spiropyran switches forth and back to its fluorescent merocyanine photo‐isomer and thus the fluorescence can be switched on and off, reversibly. We also show that the bacterial compartments preserve their structural integrity upon covalent modification and over at least five irradiation cycles.
TCNQ Interlayers for Colloidal Quantum Dot Light‐Emitting Diodes
Authors: Koh Weon‐kyu , Shin Taeho , Jung Changhoon , Cho Dr‐ Kyung‐Sang 
Published: February 2016

AbstractCdSe/CdS/ZnS quantum dot light‐emitting diodes (QD‐LEDs) show increased brightness (from ca. 18 000 to 27 000 cd m−2) with 7,7,8,8‐tetracyanoquinodimethane (TCNQ) between the QD and electron‐transfer layers of ZnO nanoparticles. As QD/ZnO layers are known to have interface defects, our finding leads to the importance of interface engineering for QD‐LEDs. Although the photoluminescent intensity and decay lifetime of ZnO/TCNQ/QD layers are similar to those of ZnO/QD layers, cyclic voltammetry suggests improved charge transfer of TCNQ/ZnO layers compared to that of pure ZnO layers. This helps us to understand the mechanism of electrically driven QD‐LED behavior, which differs from that of conventional solid‐state LEDs, and enables the rational design of QD‐based optoelectronic devices.
Perchlorination of Coronene Enhances its Propensity for Self‐Assembly on Graphene
Authors: Conti Simone , Rosso Maria G. del , Ciesielski Artur , Weippert Jürgen , Böttcher Artur , Shin Yuyoung , Melinte Georgian , Ersen Ovidiu , Casiraghi Cinzia , Feng Xinliang , Müllen Klaus , Kappes Manfred M. , Samorì Paolo , Cecchini Marco 
Published: February 2016

AbstractThe front cover artwork is provided by the Institut de Science et d'Ingénierie Supramoléculaires (ISIS, UMR 7006) at the University of Strasbourg. The image shows how perchlorofunctionalization of coronene enhances its propensity to form a self‐assembled monolayer at the liquid–graphene interface, as highlighted by the greater surface area covered by the perchlorocoronene. Read the full text of the Review at 10.1002/cphc.201501113