bluuebunny/crossref_metadata_2025_split huggingface dataset:
Competition between Arene–Perfluoroarene and Charge‐Transfer Interactions in Organic Light‐Harvesting Systems
Authors: Sun Yanqiu , Lei Yilong , Liao Liangsheng , Hu Wenping 
Published: May 2017

AbstractTwo typical types of luminescent organic cocrystals comprising pyrene–octafluoronaphthalene (pyrene–OFN) and pyrene–1,2,4,5‐tetracyanobezene (pyrene–TCNB) were developed by a simple supramolecular assembly strategy. The cocrystals exhibit distinct optical properties because of their different intermolecular interaction modes; that is, arene–perfluoroarene (AP) and charge‐transfer (CT) interactions. Unexpectedly, a pyrene–TCNB system with strong CT interactions was incorporated into a pyrene–OFN host as a robust guest to generate white‐light emission (WLE). In the supramolecular cocrystal system, an efficient energy‐transfer process from pyrene–OFN to pyrene–TCNB occurred because of the well‐matched spectra of the constituents and a desirable energy donor/acceptor (D/A) distance. The present competitive intermolecular interaction strategy could be applied to the fabrication of more complicated organic light‐harvesting systems.
Bandgap Engineering of Lead‐Free Double Perovskite Cs2AgBiBr6 through Trivalent Metal Alloying
Authors: Du Ke‐zhao , Meng Weiwei , Wang Xiaoming , Yan Yanfa , Mitzi David B. 
Published: May 2017

AbstractThe double perovskite family, A2MIMIIIX6, is a promising route to overcome the lead toxicity issue confronting the current photovoltaic (PV) standout, CH3NH3PbI3. Given the generally large indirect band gap within most known double perovskites, band‐gap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs2AgBiBr6 as host, band‐gap engineering through alloying of InIII/SbIII has been demonstrated in the current work. Cs2Ag(Bi1−xMx)Br6 (M=In, Sb) accommodates up to 75 % InIII with increased band gap, and up to 37.5 % SbIII with reduced band gap; that is, enabling ca. 0.41 eV band gap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs2Ag(Bi0.625Sb0.375)Br6. Band structure calculations indicate that opposite band gap shift directions associated with Sb/In substitution arise from different atomic configurations for these atoms. Associated photoluminescence and environmental stability of the three‐metal systems are also assessed.
Methylammonium‐Mediated Evolution of Mixed‐Organic‐Cation Perovskite Thin Films: A Dynamic Composition‐Tuning Process
Authors: Li Chongwen , Zhou Yuanyuan , Wang Li , Chang Yue , Zong Yingxia , Etgar Lioz , Cui Guanglei , Padture Nitin P. , Pang Shuping 
Published: May 2017

AbstractMethylammonium‐mediated phase‐evolution behavior of FA1−xMAxPbI3 mixed‐organic‐cation perovskite (MOCP) is studied. It is found that by simply enriching the MOCP precursor solutions with excess methylammonium cations, the MOCPs form via a dynamic composition‐tuning process that is key to obtaining MOCP thin films with superior properties. This simple chemical approach addresses several key challenges, such as control over phase purity, uniformity, grain size, composition, etc., associated with the solution‐growth of MOCP thin films with targeted compositions.
A pH Switch for β‐Sheet Protein Folding
Authors: Anderson Jordan M. , Andersen Niels H. 
Published: May 2017

AbstractProtein design advancements have led to biotechnological strategies based on more stable and more specific structures. Herein we present a 6‐residue sequence (HPATGK) that acts as a stable structure‐nucleating turn at physiological and higher pH but is notably unfavorable for chain direction reversal at low pH. When placed into the turn of a β‐sheet, this leads to a pH switch of folding. Using a standard 3‐stranded β‐sheet model, the WW domain, it was found that the pH switch sequence insertion caused minimal change at pH 8 but a ca. 50 °C drop in the melting temperature (Tm) was observed at pH 2.5: ΔΔGF ≥11.3 kJ mol−1. Using the strategies demonstrated in this article, the redesign of β‐sheets to contain a global, or local, pH‐dependent conformational switch should be possible.
Identification of Multiple Druggable Secondary Sites by Fragment Screening against DC‐SIGN
Authors: Aretz Jonas , Baukmann Hannes , Shanina Elena , Hanske Jonas , Wawrzinek Robert , Zapol'skii Viktor A. , Seeberger Peter H. , Kaufmann Dieter E. , Rademacher Christoph 
Published: May 2017

AbstractDC‐SIGN is a cell‐surface receptor for several pathogenic threats, such as HIV, Ebola virus, or Mycobacterium tuberculosis. Multiple attempts to develop inhibitors of the underlying carbohydrate–protein interactions have been undertaken in the past fifteen years. Still, drug‐like DC‐SIGN ligands are sparse, which is most likely due to its hydrophilic, solvent‐exposed carbohydrate‐binding site. Herein, we report on a parallel fragment screening against DC‐SIGN applying SPR and a reporter displacement assay, which complements previous screenings using 19F NMR spectroscopy and chemical fragment microarrays. Hit validation by SPR and 1H–15N HSQC NMR spectroscopy revealed that although no fragment bound in the primary carbohydrate site, five secondary sites are available to harbor drug‐like molecules. Building on key interactions of the reported fragment hits, these pockets will be targeted in future approaches to accelerate the development of DC‐SIGN inhibitors.
Solution NMR Structure of a Ligand/Hybrid‐2‐G‐Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding
Authors: Wirmer‐Bartoschek Julia , Bendel Lars Erik , Jonker Hendrik R. A. , Grün J. Tassilo , Papi Francesco , Bazzicalupi Carla , Messori Luigi , Gratteri Paola , Schwalbe Harald 
Published: May 2017

AbstractTelomeric G‐quadruplexes have recently emerged as drug targets in cancer research. Herein, we present the first NMR structure of a telomeric DNA G‐quadruplex that adopts the biologically relevant hybrid‐2 conformation in a ligand‐bound state. We solved the complex with a metalorganic gold(III) ligand that stabilizes G‐quadruplexes. Analysis of the free and bound structures reveals structural changes in the capping region of the G‐quadruplex. The ligand is sandwiched between one terminal G‐tetrad and a flanking nucleotide. This complex structure involves a major structural rearrangement compared to the free G‐quadruplex structure as observed for other G‐quadruplexes in different conformations, invalidating simple docking approaches to ligand–G‐quadruplex structure determination.
Cure kinetics of epoxy/MWCNTs nanocomposites: Nonisothermal calorimetric and rheokinetic techniques
Authors: Saeb Mohammad Reza , Rastin Hadi , Nonahal Milad , Ghaffari Mehdi , Jannesari Ali , Formela Krzysztof 
Published: May 2017

ABSTRACTNonisothermal calorimetric and isothermal rheokinetic analyses were used to study cure kinetics of epoxy/anhydride systems containing very low concentration of pristine and amine‐functionalized multiwalled carbon nanotubes (MWCNTs). Isoconversional methods were applied in calorimetric modeling of cure kinetics. Eα vs. α dependency and autocatalytic nature of curing were identified for both types of nanocomposites by isoconversional models. Fall in Eα value from 90 to 82.5 kJ mol−1 thanks to amine functionalization (with Eα of blank epoxy/anhydride of 80.3 kJ mol−1) was indicative of high potential of nanocomposites to cure at low concentration of functionalized MWCNTs (0.1 g with respect to 100 g of resin). Times of gelation and vitrification of epoxy were measured using storage and loss modulus data provided by isothermal rheokinetic analysis, showing a drop upon attachment of amine groups to MWCNTs. In complete agreement with nonisothermal calorimetric studies, variation of storage and loss modulus of nanocomposites confirmed hindered/accelerated cure devoted to pristine/amine‐functionalized MWCNTs. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45221.
Prediction of average droplet size in flowing immiscible polymer blends
Authors: Fortelný Ivan , Jůza Josef 
Published: May 2017

ABSTRACTThe paper is focused on calculation of the average droplet size in immiscible blends during their steady flow. Available theoretical and experimental results of studies of the droplet breakup and coalescence are utilized to derive the equations describing dynamic equilibrium between the droplet breakup and coalescence. New expression for the coalescence efficiency, reliably reflecting recent theoretical results, is proposed. The equation for the average steady droplet size, controlled by the stepwise breakup mechanism and coalescence of droplets with not very different sizes, is derived for blends containing up to 10–20 vol % of the droplets. For blends with above approximate 20 vol % of the droplets, the breakup by the Tomotika mechanism and coalescence in highly polydisperse system is modeled. Results of the derived equations are compared with experimental data; qualitative agreement is found for the dependence of the droplet size on the amount of the dispersed phase. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45250.
A bilinear constitutive response for polyureas as a function of temperature, strain rate and pressure
Authors: Zhang Xiaoqiong , Wang Jianjun , Guo Weiguo , Zou Ruilu 
Published: May 2017

ABSTRACTPolyurea is widely applied as a coating material to increase the survivability of structures under impact loading. In this study, a systematic experimental program about the stress–strain behaviors of two polyaspartic esters polyureas is conducted over the temperature range of 233 K–293 K and strain rate range of 0.001/s–15,000/s, including the high‐pressure effects on the response of the polyureas. Based on the experimental results, the effects of temperature, strain rate, and pressure on the stress–strain behaviors are analyzed, the mechanical properties of the two polyureas are compared. The temperature and strain rate dependences of the Young's modulus, yield stress, and strain hardening slope are modeled. Finally, a bilinear constitutive model is proposed to describe the temperature, strain rate, and pressure dependences of the stress–strain behaviors. The model predictions, which agree well with the experimental results, provide basis for the application of the two polyureas. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45256.
Laccase‐containing ureasil–polymer composite as the sensing layer of an amperometric biosensor
Authors: Kavetskyy Taras , Smutok Oleh , Gonchar Mykhailo , Demkiv Olha , Klepach Halyna , Kukhazh Yuliia , Šauša Ondrej , Petkova Tamara , Boev Victor , Ilcheva Vania , Petkov Plamen , Stepanov Andrey L. 
Published: May 2017

ABSTRACTInnovative amperometric biosensors for monitoring the level of wastewater pollution have been constructed on the surface of the gold planar electrodes C220AT “DropSens” by using the organic–inorganic ureasil‐based composites as host matrixes and immobilized commercial laccase from Trametes versicolor. It was found that the biosensor based on the ureasil–chalcogenide glass composite is characterized by a very high sensitivity (67,540 А M−1 m−2) that is 38.3 times higher than for pure ureasil (the sensitivity of the bioelectrode was calculated as 1762 А M−1 m−2). On the other hand, application of the ureasil–chalcogenide glass composite with incorporated silver nanoparticles (NPs) synthesized by high‐dose (1.0 × 1017 Ag+/cm2) 30 keV Ag+ ion implantation results in decreasing the biosensor sensitivity up to 2390 times (the sensitivity of the bioelectrode was 28.3 А M−1 m−2). The role of additives (chalcogenide glass and silver NPs) in the ureasil matrix on the biofunctionality of the biosensors produced is considered. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45278.
Forelimb Myology of Carnivorous Marsupials (Marsupialia: Dasyuridae): Implications for the Ancestral Body Plan of the Australidelphia
Authors: Warburton Natalie M. , Marchal Charlie‐Rose 
Published: May 2017

ABSTRACTCarnivorous marsupials of the family Dasyuridae represent a more generalized anatomical condition of both craniodental and postcranial features in comparison to other groups of Australidelphian marsupials. Plesiomorphic characters include polyprotodont dentition, didactylous (rather than syndactylous) pedal morphology, the retention of clavicles and epipubic bones, and an unossified patelloid. In light of the anatomy of the postcranial skeleton, we hypothesized that the muscular anatomy of the Dasyuridae would likely display a range of plesiomorphic traits. We performed gross anatomical dissection on the forelimbs of four species of dasyurid marsupials to produce anatomical descriptions and muscle origin and insertion maps for Dasyurus geoffroii, D. hallucatus, and Phascogale tapoatafa, together with comparative notes for Antechinus flavipes. These new descriptions were then compared with those of other marsupials from the published literature in order to establish the principal patterns in forelimb muscular anatomy. In nearly all aspects of anatomy, we found that the arrangement of the muscular origins and insertions, and the relative degree of separation between muscle bellies among dasyurids, provide a natural starting point from which the anatomies of other Australidelphian marsupial groups can be derived. Anat Rec, 300:1589–1608, 2017. © 2017 Wiley Periodicals, Inc.
A highly sensitive resonance Rayleigh scattering and colorimetric assay for the recognition of propranolol in β‐adrenergic blocker
Authors: Tan Xuanping , Yang Jidong , Yang Qiong , Li Qin 
Published: May 2017

AbstractIn this work, a highly sensitive, citrate anion‐capped gold nanoparticles (AuNPs)‐based assay for the determination of propranolol in real samples with resonance Rayleigh scattering (RRS) and colorimetry was developed. When AuNPs were prepared by the sodium citrate reduction method, citrate anions self‐assembled on the surface of AuNPs to form supramolecular complex anions. In BR 4.6 buffer solution, propranolol was positively charged and could bind with AuNPs to form larger aggregates through electrostatic force and hydrophobic effects. This results in remarkable enhancement of the RRS intensity and a color change in the AuNPs solution from red to blue via purple. Thus, a highly sensitive RRS and colorimetric assay the for detection of propranolol was developed with a linear range of 0.2–5.2 and 8–112 ng/ml, respectively. In addition, no difference was seen when comparing R‐propranolol with S‐propranolol, therefore, this method could not be used in the recognition of chiral propranolol. However, upon addition of other β‐adrenergic blockers, no phenomenon like that seen with propranolol was observed, meaning that this method can be used for determining the presence of propranolol in a mixture β‐adrenergic blockers. Finally, the optimum conditions, factors influencing the reaction, its mechanism and the reasons for enhancement of the RRS were discussed.
Interaction studies of copper complex containing food additive carmoisine dye with human serum albumin (HSA): Spectroscopic investigations
Authors: Shahabadi Nahid , Akbari Alireza , Jamshidbeigi Mina , Fili Soraya Moradi 
Published: May 2017

AbstractIn this study, the interaction between human serum albumin (HSA) and a copper complex of carmoisine dye; [Cu(carmoisine)2(H2O)2], was studied in vitro using multi‐spectroscopic methods. It was found that the intrinsic fluorescence of HSA was quenched by the addition of the [Cu(carmoisine)2(H2O)2] complex and the quenching mechanism was considered as static quenching by formation of a [Cu(carmoisine)2(H2O)2]–HSA complex. The binding constant was about 104 M−1 at room temperature. The values of the calculated thermodynamic parameters (ΔH < 0 and ΔS > 0) suggested that both hydrogen bonds and the hydrophobic interactions were involved in the binding process. The site marker competitive experiments revealed that the binding of [Cu(carmoisine)2(H2O)2] to HSA primarily occurred in subdomain IIIA (site II) of HSA. The results of circular dichroism (CD) and UV–vis spectroscopy showed that the micro‐environment of amino acid residues and the conformation of HSA were changed after addition of the [Cu(carmoisine)2(H2O)2] complex. Finally, the binding of the [Cu(carmoisine)2(H2O)2] complex to HSA was modelled by a molecular docking method. Excellent agreement was obtained between the experimental and theoretical results with respect to the binding forces and binding constant.
Formation of Porous Cu‐Doped CoSe2 Connected by Nanoparticles for Efficient Lithium Storage
Authors: Chen Dahong , Chen Gang , Pei Jian , Hu Yongyuan , Qin Zhongzheng , Wang Jinli , Wu Fugui 
Published: May 2017

AbstractA porous structure is widely considered as an efficient way to improve lithium storage performance. In this paper, a novel porous Cu‐doped CoSe2 product is prepared by annealing a ZIF‐67 precursor and Se powder. This Cu‐doped CoSe2 sample is composed of interconnected nanoparticles. The average particle size of the nanoparticles is around 80 nm. When evaluated as anode materials for lithium‐ion batteries, this porous structure could effectively shorten the charge‐transport path and accommodate volume expansion during charge/discharge cycling. Therefore, porous Cu‐doped CoSe2 manifests both a superior rate capacity of about 747 mAh/g at 5 A/g and a stable cycling capacity of about 807 mAh/g for 200 cycles.
Insights into trans‐Ligand and Spin‐Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition‐Metal Complexes
Authors: Greif Anja H. , Hrobárik Peter , Kaupp Martin 
Published: May 2017

AbstractInvited for the cover of this issue is the group of Martin Kaupp at the Technical University Berlin. The image depicts remarkably general and large trans ligand effects on NMR shifts in 5d transition‐metal complexes, and their main MO origins. Read the full text of the article at 10.1002/chem.201700884.
Ratiometric Hg2+/Ag+ Probes with Orange Red‐White‐Blue Fluorescence Response Constructed by Integrating Vibration‐Induced Emission with an Aggregation‐Induced Emission Motif
Authors: Li Yiru , Liu Yang , Zhou Haitao , Chen Wei , Mei Ju , Su Jianhua 
Published: May 2017

AbstractInvited for the cover of this issue is the group of Ju Mei and Jianhua Su at the East China University of Science and Technology. The image depicts the highly sensitive ratiometric fluorometric probes achieved by integrating butterfly‐like VIE‐active luminogen with clover‐shaped AIEgen. Read the full text of the article at 10.1002/chem.201700945.
Organocatalytic Chemoselective Primary Alcohol Oxidation and Subsequent Cleavage of Lignin Model Compounds and Lignin
Authors: Dabral Saumya , Hernández José G. , Kamer Paul C. J. , Bolm Carsten 
Published: May 2017

AbstractA one‐pot two‐step degradation of lignin β‐O‐4 model compounds initiated by preferred oxidation of the primary over the secondary hydroxyl groups with a TEMPO/DAIB system has been developed [TEMPO=2,2,6,6‐tetramethylpiperidine‐N‐oxyl, DAIB=(diacetoxy)iodobenzene]. The oxidised products are then cleaved by proline‐catalysed retro‐aldol reactions. This degradation methodology produces simple aromatics in good yields from lignin model compounds at room temperature with an extension to organosolv beech‐wood lignin (L1) resulting in known cleavage products.
Design of a CMOS multi‐rate adaptive continuous‐time equalizer based on power spectrum estimation
Authors: Gimeno Cecilia , Guerrero Erick , Sánchez‐Azqueta Carlos , Aguirre Javier , Aldea Concepción , Celma Santiago 
Published: May 2017

SummaryAn adaptive continuous‐time equalizer for reliable short‐haul high‐speed serial communications is described in this paper. The adaptive equalizer uses the spectrum‐balancing technique to adapt its response to changes in the bandwidth, amplitude, and bit rate of the input signal. In this way, it is able to compensate the frequency response of a 1‐mm diameter step‐index plastic optical fiber, for lengths up to 50 m, and bit rates ranging from 400 Mb/s to 2.5 Gb/s. Experimental results are shown to demonstrate its feasibility. Copyright © 2017 John Wiley & Sons, Ltd.
Recent upgrades of the harmonic radar for the tracking of the Asian yellow‐legged hornet
Authors: Milanesio Daniele , Saccani Maurice , Maggiora Riccardo , Laurino Daniela , Porporato Marco 
Published: May 2017

AbstractThe yellow‐legged Asian hornet is an invasive species of wasps, indigenous of the South‐East Asia but quickly spreading in Southern Europe. Because of its exponential diffusion and its serious threat to the local honey bee colonies and to humans as well, restraint measures are under investigation. Among them, the harmonic radar described in (Ecology and Evolution, 6, 2016 and 2170) already proved to be a quite effective way to follow the hornets to their nests; it is in fact capable of tracking the flying trajectory of these insects, once equipped with a small transponder, in their natural environment. The aforementioned harmonic radar was upgraded after a period of intense experimentation; the capture of the hornets was enhanced as well, and other improvements were adopted in the mounting procedure of the transponder. Thanks to these upgrades, the flying capabilities of the hornets were not reduced and a huge collection of data was recorded. The main upgrade to the radar was the adoption of the vertical polarization of the radiated field, with the consequent redesign and manufacturing of the antennas and the different mounting of the transceiver on the insect. The installation of the radar on a telescopic tower drastically improved the maneuverability of the system and the capability to follow the insects’ preferential flying directions. Eventually, the system was able to produce much more continuous traces with a clear indication of the most probable position of the nest. The maximum range of detection was also increased to 150 m.
C(sp3)–H Bond Activation Induced by Monohydroborane Coordination at an Iridium(III)–Phosphoramidate Complex
Authors: Drover Marcus W. , Christopherson Cheyenne J. , Schafer Laurel L. , Love Jennifer A. 
Published: May 2017

AbstractInvited for the cover of this issue are the groups of Jennifer Love and Laurel Schafer from the University of British Columbia, Vancouver, Canada. The cover image shows a grain field, which grows as a function of phosphoramidate ligand functionalization. The article discusses C(sp3)–H functionalization of an iridium(III)–phosphoramidate complex using monohydroboranes.
The effect of red color on perceived self‐attractiveness
Authors: Berthold Anne , Reese Gerhard , Martin Judith 
Published: May 2017

AbstractRecent research showed that individuals are perceived as more attractive when presented with the color red. We seek to extend these findings by studying the effects of red color on individuals' perception of self‐attractiveness, rather than the attractiveness of others. Based on the color‐in‐context theory, we hypothesized that individuals would perceive themselves as more attractive under red chromatic conditions. In three experiments, participants were asked to wear a red or a blue shirt and rated their own attractiveness. As expected, participants in the red shirt condition indicated a higher level of self‐attractiveness than participants in the blue condition. Moreover, the results showed that the self‐perception red effect was mediated by the individuals' self‐perceived sexual receptivity and self‐perceived status.