bluuebunny/crossref_metadata_2025_split huggingface dataset:
Rechargeable Mg battery cathode TiS3 with d–p orbital hybridized electronic structures
Authors: Taniguchi Kouji , Gu Yunpeng , Katsura Yukari , Yoshino Takafumi , Takagi Hidenori 
Published: December 2015

Abstract
Rechargeable performance is realized in Mg batteries using a TiS3 cathode without the nanometer-scale downsizing of electrode particles. The specific capacity is about 80 mAh/g for the first 50 cycles at room temperature. This observed specific capacity is comparable to that of the prototype cathode for Mg batteries. First-principles calculation indicates that TiS3 is a semiconductor with d–p orbital hybridized electronic structures around the Fermi level. The reversible electrode performance is likely assisted by the delocalized electronic distribution over metal–ligand units through d–p orbital hybridization.
Composite materials obtained by the ion–plasma sputtering of metal compound coatings on polymer films
Authors: Khlebnikov Nikolai , Polyakov Evgenii , Borisov Sergei , Barashev Nikolai , Biramov Emir , Maltceva Anastasia , Vereshchagin Artem , Khartov Stas , Voronin Anton 
Published: December 2015

Abstract
In this article, the principle and examples composite materials obtained by deposition of metal compound coatings on polymer film substrates by the ion–plasma sputtering method are presented. A synergistic effect is to obtain the materials with structural properties of the polymer substrate and the surface properties of the metal deposited coatings. The technology of sputtering of TiN coatings of various thicknesses on polyethylene terephthalate films is discussed. The obtained composites are characterized by X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), atomic force microscopy (AFM), and scanning tunneling microscopy (STM) is shown. The examples of application of this method, such as receiving nanocomposite track membranes and flexible transparent electrodes, are considered.
Addition reaction of alkyl radical to C60 fullerene: Density functional theory study
Authors: Tachikawa Hiroto , Kawabata Hiroshi 
Published: December 2015

Abstract
Functionalized fullerenes are known as a high-performance molecules. In this study, the alkyl-functionalized fullerenes (denoted by R–C60) have been investigated by means of the density functional theory (DFT) method to elucidate the effects of functionalization on the electronic states of fullerene. Also, the reaction mechanism of alkyl radicals with C60 was investigated. The methyl, ethyl, propyl, and butyl radicals (denoted by n = 1–4, where n means the number of carbon atoms in the alkyl radical) were examined as alkyl radicals. The DFT calculation showed that the alkyl radical binds to the carbon atom of C60 at the on-top site, and a strong C–C single bond is formed. The binding energies of alkyl radicals to C60 were distributed in the range of 31.8–35.1 kcal mol−1 at the CAM-B3LYP/6-311G(d,p) level. It was found that the activation barrier exists before alkyl addition, the barrier heights were calculated to be 2.1–2.8 kcal mol−1. The electronic states of R–C60 complexes were discussed on the basis of the theoretical results.
DNA hybridization activity of single-stranded DNA-conjugated gold nanoparticles used as probes for DNA detection
Authors: Kira Atsushi , Matsuo Kosuke , Nakajima Shin-ichiro 
Published: December 2015

Abstract
Colloidal nanoparticles (NPs) have potential applications in bio-sensing technologies as labels or signal enhancers. In order to meet demands for a development of biomolecular assays by a quantitative understanding of single-molecule, it is necessary to regulate accuracy of the NPs probes modified with biomolecules to optimize the characteristics of NPs. However, to our knowledge, there is little information about the structural effect of conjugated biomolecules to the NPs. In this study, we investigated the contribution of a density of single-stranded DNA (ssDNA) conjugating gold NP to hybridization activity. Hybridization activity decreased in accordance with increases in the density of attached ssDNAs, likely due to electrostatic repulsion generated by negatively charged phosphate groups in the ssDNA backbone. These results highlight the importance of controlling the density of ssDNAs attached to the surface of NPs used as DNA detection probes.
Mutational probing of protein aggregates to design aggregation‐resistant proteins
Authors: Kamal Mohamad Zahid , Kumar Virender , Satyamurthi Kundarapu , Das Kushal Kumar , Rao Nalam Madhusudhana 
Published: December 2015

Characterization of amorphous protein aggregates may offer insights into the process of aggregation. Eleven single amino acid mutants of lipase (LipA of Bacillus subtilis) were subjected to temperature‐induced aggregation, and the resultant aggregates were characterized for recovery of activity in the presence of guanidinium chloride (GdmCl). Based on activity recovery profiles of the aggregates, the mutants could be broadly assigned into four groups. By including at least one mutation from each group, a mutant was generated that showed an increase of ~ 10 °C in melting temperature (Tm) compared to the wild‐type and did not aggregate even at 75 °C. This method explores characterization of amorphous protein aggregates in the presence of GdmCl and helps in identifying mutations involved in protein aggregation.
Reduced brain connectivity and mental flexibility in mild traumatic brain injury
Authors: Pang Elizabeth W. , Dunkley Benjamin T. , Doesburg Sam M. , da Costa Leodante , Taylor Margot J. 
Published: December 2015

AbstractObjectiveA mild traumatic brain injury (mTBI), or concussion, has known neuropsychological sequelae, and neuroimaging shows disturbed brain connectivity during the resting state. We hypothesized that task‐based functional connectivity measures, using magnetoencephalography (MEG), would better link the neurobiological underpinnings of cognitive deficits to specific brain damage.MethodsWe used a mental flexibility task in the MEG and compared brain connectivity between adults with and without mTBI.ResultsAffected individuals showed significant reductions in connectivity. When challenged with a more difficult task, these individuals were not able to “boost” their connectivity, and as such, showed deterioration in performance.InterpretationWe discuss these findings in the context of limitations in cognitive reserve as a consequence of a mTBI.
A Case Study of the Likes and Dislikes of DNA and RNA in Self‐Assembly
Authors: Zuo Hua , Wu Siyu , Li Mo , Li Yulin , Jiang Wen , Mao Chengde 
Published: December 2015

AbstractProgrammed self‐assembly of nucleic acids (DNA and RNA) is an active research area as it promises a general approach for nanoconstruction. Whereas DNA self‐assembly has been extensively studied, RNA self‐assembly lags much behind. One strategy to boost RNA self‐assembly is to adapt the methods of DNA self‐assembly for RNA self‐assembly because of the chemical and structural similarities of DNA and RNA. However, these two types of molecules are still significantly different. To enable the rational design of RNA self‐assembly, a thorough examination of their likes and dislikes in programmed self‐assembly is needed. The current work begins to address this task. It was found that similar, two‐stranded motifs of RNA and DNA lead to similar, but clearly different nanostructures.
Phosphorus‐Doped Carbon Nitride Tubes with a Layered Micro‐nanostructure for Enhanced Visible‐Light Photocatalytic Hydrogen Evolution
Authors: Guo Shien , Deng Zhaopeng , Li Mingxia , Jiang Baojiang , Tian Chungui , Pan Qingjiang , Fu Honggang 
Published: December 2015

AbstractPhosphorus‐doped hexagonal tubular carbon nitride (P‐TCN) with the layered stacking structure was obtained from a hexagonal rod‐like single crystal supramolecular precursor (monoclinic, C2/m). The production process of P‐TCN involves two steps: 1) the precursor was prepared by self‐assembly of melamine with cyanuric acid from in situ hydrolysis of melamine under phosphorous acid‐assisted hydrothermal conditions; 2) the pyrolysis was initiated at the center of precursor under heating, thus giving the hexagonal P‐TCN. The tubular structure favors the enhancement of light scattering and active sites. Meanwhile, the introduction of phosphorus leads to a narrow band gap and increased electric conductivity. Thus, the P‐TCN exhibited a high hydrogen evolution rate of 67 μmol h−1 (0.1 g catalyst, λ >420 nm) in the presence of sacrificial agents, and an apparent quantum efficiency of 5.68 % at 420 nm, which is better than most of bulk g‐C3N4 reported.
Solution‐Liquid‐Solid Synthesis of Hexagonal Nickel Selenide Nanowire Arrays with a Nonmetal Catalyst
Authors: Xu Kun , Ding Hui , Jia Kaicheng , Lu Xiuli , Chen Pengzuo , Zhou Tianpei , Cheng Han , Liu Si , Wu Changzheng , Xie Yi 
Published: December 2015

AbstractInorganic nanowire arrays hold great promise for next‐generation energy storage and conversion devices. Understanding the growth mechanism of nanowire arrays is of considerable interest for expanding the range of applications. Herein, we report the solution‐liquid‐solid (SLS) synthesis of hexagonal nickel selenide nanowires by using a nonmetal molecular crystal (selenium) as catalyst, which successfully brings SLS into the realm of conventional low‐temperature solution synthesis. As a proof‐of‐concept application, the NiSe nanowire array was used as a catalyst for electrochemical water oxidation. This approach offers a new possibility to design arrays of inorganic nanowires.
Ein DNA‐Fulleren‐Konjugat als Templat für supramolekulare Chromophorstapel: Auf dem Weg zu DNA‐basierten Solarzellen
Authors: Ensslen Philipp , Gärtner Stefan , Glaser Konstantin , Colsmann Alexander , Wagenknecht Hans‐Achim 
Published: December 2015

AbstractFulleren wurde kovalent mit einem (dA)20‐Templat verknüpft, das als Strukturgerüst für den Aufbau eines selbst‐assoziierenden, geordneten und gemischten Stapels von Ethinylpyren‐ und Ethinylnilrot‐Nucleosid‐Konjugaten diente. Der Energietransfer zwischen den beiden verschiedenen Chromophoren wurde durch Fluoreszenzspektroskopie nachgewiesen. Darüber hinaus wurde die Fluoreszenzlöschung der Stapel verschiedener Chromophormischungen durch das angeknüpfte Fulleren deutlich verstärkt. Das deutet darauf hin, dass das photogenerierte Exciton vom Chromophorstapel durch Elektronentransfer auf das Fulleren dissoziiert. Das Fulleren‐DNA‐Konjugat wurde als photoaktive Schicht von Solarzellen verwendet, die daraufhin Ladungsträger im spektralen Bereich aller drei Komponenten der Konjugate zeigten. Diese Arbeit macht deutlich, dass DNA als strukturgebendes Gerüst für die Assoziation von Chromophoren in zukünftigen organischen optoelektronischen Bauelementen, wie Solarzellen, gut geeignet ist.
Ganzzellen‐Biokatalysator für stereoselektive C‐H‐Aminierungen
Authors: Both Peter , Busch Hanna , Kelly Paul P. , Mutti Francesco G. , Turner Nicholas J. , Flitsch Sabine L. 
Published: December 2015

AbstractEnantiomerenreine, chirale Amine sind unentbehrliche Bausteine in bioaktiven Pharmazeutika, und ihre Synthese aus einfachen Startmaterialien ist daher von großem Interesse. Eine der vielversprechendsten Strategien ist die chemisch anspruchsvolle, stereoselektive Synthese chiraler Amine durch eine C‐H‐Aminierung. Hier berichten wir über den Einsatz einer Multienzym‐Kaskade, generiert in einer einzelnen bakteriellen Ganzzelle, die es möglich macht, stereoselektive Aminierungen in Benzylposition mit ee‐Werten von 97.5 % zu katalysieren. Die Kaskade nutzt dabei vier heterolog exprimierte, rekombinante Enzyme, wobei die nötigen Kofaktoren von der Wirtzelle bereitgestellt werden und Isopropylamin als Aminodonor extern zugegeben wird. Diese Kaskade repräsentiert damit das erste Beispiel eines erfolgreichen De‐novo‐Designs eines einzelnen Ganzzellen‐Biokatalysators für die formale stereoselektive C‐H‐Aminierung.
Synthesis and Assembly of Dipolar Heterostructured Tetrapods: Colloidal Polymers with “Giant tert‐butyl” Groups
Authors: Pavlopoulos Nicholas G. , Dubose Jeffrey T. , Pinna Nicola , Willinger Marc‐Georg , Char Kookheon , Pyun Jeffrey 
Published: December 2015

AbstractWe report on the first synthesis of a heterostructured semiconductor tetrapod from CdSe@CdS that carries a single dipolar nanoparticle tip from a core–shell colloid of Au@Co. A four‐step colloidal total synthesis was developed, where the key step in the synthesis was the selective deposition of a single AuNP tip onto a CdSe@CdS tetrapod under UV‐irradiation. Synthetic accessibility to this dipolar heterostructured tetrapod enabled the use of these as colloidal monomers to form colloidal polymers that carry the semiconductor tetrapod as a side chain group attached to the CoNP colloidal polymer main chain. The current report details a number of novel discoveries on the selective synthesis of an asymmetric heterostructured tetrapod that is capable of 1D dipolar assembly into colloidal polymers that carry tetrapods as side chain groups that mimic “giant tert‐butyl groups”.
Preparing Gold(I) for Interactions with Proton Donors: The Elusive [Au]⋅⋅⋅HO Hydrogen Bond
Authors: Groenewald Ferdinand , Dillen Jan , Raubenheimer Helgard G. , Esterhuysen Catharine 
Published: December 2015

AbstractMP2 and DFT calculations with correlation consistent basis sets indicate that isolated linear anionic dialkylgold(I) complexes form moderately strong (ca. 10 kcal mol−1) Au⋅⋅⋅H hydrogen bonds with single H2O molecules as donors in the absence of sterically demanding substituents. Relativistic effects are critically important in the attraction. Such bonds are significantly weaker in neutral, strong σ‐donor N‐heterocyclic carbene (NHC) complexes (ca. 5 kcal mol−1). The overall association (>11 kcal mol−1), however, is strengthened by co‐operative, synergistic classical hydrogen bonding when the NHC ligands bear NH units. Further manipulation of the interaction by ligands positioned trans to the carbene, is possible.
A Multi‐RNAi Microsponge Platform for Simultaneous Controlled Delivery of Multiple Small Interfering RNAs
Authors: Roh Young Hoon , Deng Jason Z. , Dreaden Erik C. , Park Jae Hyon , Yun Dong Soo , Shopsowitz Kevin E. , Hammond Paula T. 
Published: December 2015

AbstractPackaging multiple small interfering RNA (siRNA) molecules into nanostructures at precisely defined ratios is a powerful delivery strategy for effective RNA interference (RNAi) therapy. We present a novel RNA nanotechnology based approach to produce multiple components of polymerized siRNA molecules that are simultaneously self‐assembled and densely packaged into composite sponge‐like porous microstructures (Multi‐RNAi‐MSs) by rolling circle transcription. The Multi‐RNAi‐MSs were designed to contain a combination of multiple polymeric siRNA molecules with precisely controlled stoichiometry within a singular microstructure by manipulating the types and ratios of the circular DNA templates. The Multi‐RNAi‐MSs were converted into nanosized complexes by polyelectrolyte condensation to manipulate their physicochemical properties (size, shape, and surface charge) for favorable delivery, while maintaining the multifunctional properties of the siRNAs for combined therapeutic effects. These Multi‐RNAi‐MS systems have great potential in RNAi‐mediated biomedical applications, for example, for the treatment of cancer, genetic disorders, and viral infections.
Regioselective Synthesis of Nanographenes by Photochemical Cyclodehydrochlorination
Authors: Daigle Maxime , Picard‐Lafond Audrey , Soligo Eliane , Morin Jean‐François 
Published: December 2015

AbstractNovel nanographenes were prepared by a photochemical cyclodehydrochlorination (CDHC) reaction. Chlorinated precursors were irradiated in acetone in the presence of a base or in pure benzene and underwent multiple (up to four) regioselective cyclization reactions to provide rigid π‐conjugated molecules. Pure compounds were recovered in good yields by simple filtration at the end of the reaction. The CDHC reaction showed compatibility with both electron‐poor and electron‐rich substrates, thus allowing the synthesis of pyridine‐ and thiophene‐fused nanographenes. It also enabled the synthesis of sterically hindered contorted π‐conjugated molecules without causing full aromatization. A kinetic study showed that the CDHC reaction under the conditions used is a very fast process, and some reactions are completed within minutes. The CDHC reaction thus shows great potential as an alternative to other reactions involving harsher conditions for the preparation of nanographenes.
Molecularly Defined Nanostructures Based on a Novel AAA–DDD Triple Hydrogen‐Bonding Motif
Authors: Papmeyer Marcus , Vuilleumier Clément A. , Pavan Giovanni M. , Zhurov Konstantin O. , Severin Kay 
Published: December 2015

AbstractA facile and flexible method for the synthesis of a new AAA–DDD triple hydrogen‐bonding motif is described. Polytopic supramolecular building blocks with precisely oriented AAA and DDD groups are thus accessible in few steps. These building blocks were used for the assembly of large macrocycles featuring four AAA–DDD interactions and a macrobicyclic complex with a total of six AAA–DDD interactions.
A Disilene Base Adduct with a Dative Si–Si Single Bond
Authors: Schweizer Julia I. , Scheibel Markus G. , Diefenbach Martin , Neumeyer Felix , Würtele Christian , Kulminskaya Natalia , Linser Rasmus , Auner Norbert , Schneider Sven , Holthausen Max C. 
Published: December 2015

AbstractAn experimental and theoretical study of the base‐stabilized disilene1is reported, which forms at low temperatures in the disproportionation reaction of Si2Cl6orneo‐Si5Cl12with equimolar amounts of NMe2Et. Single‐crystal X‐ray diffraction and quantum‐chemical bonding analysis disclose an unprecedented structure in silicon chemistry featuring a dative Si→Si single bond between two silylene moieties, Me2EtN→SiCl2→Si(SiCl3)2. The central ambiphilic SiCl2group is linked by dative bonds to the amine donor and the bis(trichlorosilyl)silylene acceptor, which leads to push–pull stabilization. Based on experimental and theoretical examinations a formation mechanism is presented that involves an autocatalytic reaction of the intermediately formed anion Si(SiCl3)3−withneo‐Si5Cl12to yield1.
Inherent porous structure modified by titanium dioxide nanoparticle incorporation and effect on the fouling behavior of hybrid poly(vinylidene fluoride) membranes
Authors: Younas Hassan , Shao Jiahui , Bai Hongwei , Liu Liyan , He Yiliang 
Published: December 2015

ABSTRACTThe incorporation of nanoparticles (NPs) into a casting solution is a widely used practice for controlling the membrane fouling tendency, but the specific role of NPs in fouling control from an internal porous structure optimization has seldom been investigated. In this study, we evaluated the specific role of titanium dioxide (TiO2)–NPs (Degussa P25) in mitigating membrane organic fouling. We prepared the membranes by tailoring the concentrations of the NPs well; this resulted in an optimized membrane microstructure consisting of fingerlike voids (beneath the skin layer of the membrane) and spongy voids (adjacent to the fingerlike voids). The NP incorporation induced the formation of spongy voids beneath the skin layer, and the increase in the NP concentration increased the formation of spongy voids. Moreover, surface images obtained by scanning electron microscopy, X‐ray photoelectron spectroscopy results, and contact angles confirmed that TiO2–NPs were almost absent on the skin layer. Antifouling experiments were performed with a model organic foulant in two flow orientations [fingerlike voids facing the retentate (FVR) and spongy voids facing the retentate (SVR)]. The results show that the membrane fluxes in FVR decreased more than those in SVR. The membrane with 1.5 wt % TiO2operated in SVR exhibited the lowest flux decline; this suggested that spongy voids with TiO2exposure could mitigate fouling to a greater extent. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2016,133, 43265.
Surface functionalization of rubber latex nanoparticles with sulfidosilane moieties
Authors: Shahzamani Mahnaz , Bagheri Rouhollah , Masoomi Mahmood 
Published: December 2015

ABSTRACTPolybutadiene latex particles were functionalized with bis[3‐(triethoxysilyl) propyl] tetrasulfide (TESPT) in the presence of zinc oxide as an activator and ethanol as a co‐solvent. The success of this reaction was confirmed both by the peaks attributed to Si‐O groups at 1085 and 1110 cm−1 and C‐S bond at 630 cm−1 which appeared after reaction in Attenuated Fourier Transform Infrared (ATR‐FTIR) Spectra and also by increasing in the particle size diameter of latex particles (from 95 to 127 nm) in Dynamic Light Scattering analysis. X‐ray Diffraction results also showed changes in crystalline structure of the modified particles (as a strong decrease in the intensity of peak at 2θ=19.54). The effect of reactant concentration in a constant amount of TESPT (by varying the water and ethanol content), reaction time, activator size (micro and nanoparticles), and pH (≈7, 8.5) were investigated on degree of grafting (obtained from thermogravimetric analysis and ATR‐FTIR spectra), particle size diameter, cross‐link density, and swelling ratio of the samples. The amounts of silane grafting and cross‐link density of polymer particles were increased by an increase in the reaction time. The highest grafting degree was observed at low concentration of TESPT. Silane functionalization was also improved in a slight basic condition (pH=8.5) rather than neutral pH. The grafting reaction took place such as sulfur pre‐vulcanization and the possible mechanism of this reaction was discussed. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43268.
Evolutionary Trends in the Jaw Adductor Mechanics of Ornithischian Dinosaurs
Authors: Nabavizadeh Ali 
Published: December 2015

ABSTRACTJaw mechanics in ornithischian dinosaurs have been widely studied for well over a century. Most of these studies, however, use only one or few taxa within a given ornithischian clade as a model for feeding mechanics across the entire clade. In this study, mandibular mechanical advantages among 52 ornithischian genera spanning all subclades are calculated using 2D lever arm methods. These lever arm calculations estimate the effect of jaw shape and difference in adductor muscle line of action on relative bite forces along the jaw. Results show major instances of overlap between taxa in tooth positions at which there was highest mechanical advantage. A relatively low bite force is seen across the tooth row among thyreophorans (e.g., stegosaurs and ankylosaurs), with variation among taxa. A convergent transition occurs from a more evenly distributed bite force along the jaw in basal ornithopods and basal marginocephalians to a strong distal bite force in hadrosaurids and ceratopsids, respectively. Accordingly, adductor muscle vector angles show repeated trends from a mid‐range caudodorsal orientation in basal ornithischians to a decrease in vector angles indicating more caudally oriented jaw movements in derived taxa (e.g., derived thyreophorans, basal ornithopods, lambeosaurines, pachycephalosaurs, and derived ceratopsids). Analyses of hypothetical jaw morphologies were also performed, indicating that both the coronoid process and lowered jaw joint increase moment arm length therefore increasing mechanical advantage of the jaw apparatus. Adaptive trends in craniomandibular anatomy show that ornithischians evolved more complex feeding apparatuses within different clades as well as morphological convergences between clades. Anat Rec, 299:271–294, 2016. © 2016 Wiley Periodicals, Inc.