bluuebunny/crossref_metadata_2025_split huggingface dataset:
Guest‐Triggered Aggregation‐Induced Emission in Silver Chalcogenolate Cluster Metal–Organic Frameworks
Authors: Wu Xiao‐Hui , Luo Peng , Wei Zhong , Li Yuan‐Yuan , Huang Ren‐Wu , Dong Xi‐Yan , Li Kai , Zang Shuang‐Quan , Tang Ben Zhong 
Published: November 2018

AbstractUtilizing aggregation‐induced emission luminogens (AIEgens) as ligands has proven to be an effective strategy for constructing metal–organic frameworks (MOFs) with intense luminescent properties. However, highly luminescent AIEgen‐based MOFs with adjustable emission properties are rarely achieved because of the rigid conformation of AIEgens in the crystalline state. Here, a dual‐node 3D silver chalcogenolate cluster MOF (1) is designed and synthesized, where the AIE ligand shows relatively flexible and rotatable conformations. The conformations of AIE ligands in 1 are switchable by the absorption/desorption of guest molecules. As a result, 1 exhibited not only intense but also guest molecule switched luminescent properties. More importantly, the switching rate is tunable by using different guest molecules. 1 provides a unique visualized prototype to understand the mechanism of guest‐triggered aggregation‐induced emission in MOFs.
The Vacancy‐Induced Electronic Structure of the SrTiO3−δ Surface
Authors: Cook Seyoung , Dylla Maxwell T. , Rosenberg Richard A. , Mansley Zachary R. , Snyder G. Jeffrey , Marks Laurence D. , Fong Dillon D. 
Published: November 2018

AbstractThe emergence of a 2D electron gas (2DEG) on the (001) surface of oxygen‐deficient strontium titanate (SrTiO3−δ) is investigated. Using in situ soft X‐ray spectroscopy and effective mass modeling, a series of quantitative band diagrams are developed to describe the evolution of near‐surface and bulk carrier concentrations, downward band bending, and Fermi level along a lateral gradient of oxygen vacancies formed on SrTiO3−δ by direct‐current resistive heating under ultrahigh vacuum conditions. Electrons are accumulated over a 3 nm region near the surface, confined within a potential well with saturated 300 meV downward band bending. The relation between Fermi levels and carrier concentrations near the surface suggests the density of states near the surface is much lower than the bulk density of states, which is consistent with the quantum‐confined subbands of a 2DEG. The quantitative relationship between the surface and bulk electronic structures developed in this work provides a guide for precise engineering of the oxygen‐vacancy‐induced 2DEG in SrTiO3.
Self‐Supported Tin Sulfide Porous Films for Flexible Aluminum‐Ion Batteries
Authors: Liang Kun , Ju Licheng , Koul Supriya , Kushima Akihiro , Yang Yang 
Published: November 2018

AbstractHigh‐performance flexible batteries are promising energy storage devices for portable and wearable electronics. Currently, the major obstacle to develop flexible batteries is the shortage of flexible electrodes with excellent electrochemical performance. Another challenge is the limited progress in the flexible batteries beyond Li‐ion because of a safety concern for the Li‐based electrochemical system. In this work, a self‐supported tin sulfide (SnS) porous film (PF) is fabricated as a flexible cathode material in an Al‐ion battery, which delivers a high specific capacity of 406 mAh g−1. A capacity decay rate of 0.03% per cycle is achieved, indicating a good stability. The self‐supported and flexible SnS film also shows an outstanding electrochemical performance and stability during dynamic and static bending tests. In situ transmission electron microscopy demonstrates that the porous structure of SnS is beneficial for minimizing the volume expansion during charge/discharge. This leads to an improved structural stability and superior long‐term cyclability.
Directional Preference of DNA‐Mediated Electron Transfer in Gold‐Tethered DNA Duplexes: Is DNA a Molecular Rectifier?
Authors: Kékedy‐Nagy László , Ferapontova Elena E. 
Published: November 2018

AbstractElectrical properties of self‐assembling DNA nanostructures underlie the paradigm of nanoscale bioelectronics, and as such require clear understanding. DNA‐mediated electron transfer (ET) from a gold electrode to DNA‐bound Methylene Blue (MB) shows directional preference, and it is sequence‐specific. During the electrocatalytic reduction of [Fe(CN)6]3− catalyzed by DNA‐bound MB, the ET rate constant for DNA‐mediated reduction of MB reaches (1.32±0.2)103 and (7.09±0.4)103 s−1 for (dGdC)20 and (dAdT)25 duplexes. The backward oxidation process is less efficient, making the DNA duplex a molecular rectifier. Lower rates of ET via (dGdC)20 agree well with its disturbed π‐stacked sub‐molecular structure. Such direction‐ and sequence‐specific ET may be implicated in DNA oxidative damage and repair, and be relevant to other polarized surfaces, such as cell membranes and biomolecular interfaces.
A Noble‐Metal‐Free Metal–Organic Framework (MOF) Catalyst for the Highly Efficient Conversion of CO2 with Propargylic Alcohols
Authors: Hou Sheng‐Li , Dong Jie , Jiang Xiao‐Lei , Jiao Zhuo‐Hao , Zhao Bin 
Published: November 2018

AbstractCyclization of propargylic alcohols with CO2 is an important reaction in industry, and noble‐metal catalysts are often employed to ensure the high product yields under environmentally friendly conditions. Herein a porous noble‐metal‐free framework 1 with large 1D channels of 1.66 nm diameter was synthesized for this reaction. Compound 1 exhibits excellent acid/base stability, and is even stable in corrosive triethylamine for one month. Catalytic studies indicate that 1 is an effective catalyst for the cyclization of propargylic alcohols and CO2 without any solvents under mild conditions, and the turnover number (TON) can reach to a record value of 14 400. Furthermore, this MOF catalyst also has rarely seen catalytic activity when the biological macromolecule ethisterone was used as a substrate. Mechanistic studies reveal that the synergistic catalytic effect between CuI and InIII plays a key role in the conversion of CO2.
Halogen Bonding Directed Supramolecular Quadruple and Double Helices from Hydrogen‐Bonded Arylamide Foldamers
Authors: Liu Chuan‐Zhi , Koppireddi Satish , Wang Hui , Zhang Dan‐Wei , Li Zhan‐Ting 
Published: November 2018

AbstractHalogen bonding has been used to glue together hydrogen‐bonded short arylamide foldamers to achieve new supramolecular double and quadruple helices in the solid state. Three compounds, which bear a pyridine at one end and either a CF2I or fluorinated iodobenzene group at the other end, engage in head‐to‐tail N⋅⋅⋅I halogen bonds to form one‐component supramolecular P and M helices, which stack to afford supramolecular double‐stranded helices. One of the double helices can dimerize to form a G‐quadruplex‐like supramolecular quadruple helix. Another symmetric compound, which bears a pyridine at each end, binds to ICF2CF2I through N⋅⋅⋅I halogen bonds to form two‐component supramolecular P and M helices, with one turn consisting of four (2+2) molecules. Half of the pyridine‐bearing molecules in two P helices and two M helices stack alternatingly to form another supramolecular quadruple helix. Another half of the pyridine‐bearing molecules in such quadruple helices stack alternatingly with counterparts from neighboring quadruple helices, leading to unique quadruple helical arrays in two‐dimensional space.
An Intrinsic Flame‐Retardant Organic Electrolyte for Safe Lithium‐Sulfur Batteries
Authors: Yang Huijun , Guo Cheng , Chen Jiahang , Naveed Ahmad , Yang Jun , Nuli Yanna , Wang Jiulin 
Published: November 2018

AbstractSafety concerns pose a significant challenge for the large‐scale employment of lithium–sulfur batteries. Extremely flammable conventional electrolytes and dendritic lithium deposition cause severe safety issues. Now, an intrinsic flame‐retardant (IFR) electrolyte is presented consisting of 1.1 m lithium bis(fluorosulfonyl)imide in a solvent mixture of flame‐retardant triethyl phosphate and high flashpoint solvent 1,1,2,2‐tetrafluoroethyl‐2,2,3,3‐tetrafluoropropyl (1:3, v/v) for safe lithium–sulfur (Li−S) batteries. This electrolyte exhibits favorable flame‐retardant properties and high reversibility of the lithium metal anode (Coulombic efficiency >99 %). This IFR electrolyte enables stable lithium plating/stripping behavior with micro‐sized and dense‐packing lithium deposition at high temperatures. When coupled with a sulfurized pyrolyzed poly(acrylonitrile) cathode, Li−S batteries deliver a high composite capacity (840.1 mAh g−1) and high sulfur utilization of 95.6 %.
Triple‐Shelled Manganese–Cobalt Oxide Hollow Dodecahedra with Highly Enhanced Performance for Rechargeable Alkaline Batteries
Authors: Jiao Chuangwei , Wang Zumin , Zhao Xiaoxian , Wang Huan , Wang Jing , Yu Ranbo , Wang Dan 
Published: November 2018

AbstractPrecisely carving of multi‐shelled manganese–cobalt oxide hollow dodecahedra (Co/Mn‐HD) with shell number up to three is achieved by a controlled calcination of the Mn‐doped zeolitic imidazolate framework ZIF‐67 precursor (Co/Mn‐ZIF). The unique multi‐shelled and polycrystalline structure not only provides a very large electrochemically active surface area (EASA), but also enhances the structural stability of the material. The residual C and N in the final structures might aid stability and increase their conductivity. When used in alkaline rechargeable battery, the triple‐shelled Co/Mn‐HD exhibits high electrochemical performance, reversible capacity (331.94 mAh g−1 at 1 Ag−1), rate performance (88 % of the capacity can be retained with a 20‐fold increase in current density), and cycling stability (96 % retention over 2000 cycles).
Aqueous Solution Processing of Combustible Precursor Compounds into Amorphous Indium Gallium Zinc Oxide (IGZO) Semiconductors for Thin Film Transistor Applications
Authors: Sanctis Shawn , Hoffmann Rudolf C. , Koslowski Nico , Foro Sabine , Bruns Michael , Schneider Jörg J. 
Published: November 2018

AbstractCombustion synthesis of semiconducting amorphous indium gallium zinc oxide IGZO (In:Ga:Zn, 7:1:1.5) thin films was carried out using urea nitrate precursor compounds of indium(III), gallium(III) and zinc(II). This approach provides further understanding towards the oxide formation process under a moderate temperature regime by employment of well‐defined coordination compounds. All precursor compounds were fully characterized by spectroscopic techniques as well as by single crystal structure analysis. Their intrinsic thermal decomposition was studied by a combination of differential scanning calorimetry (DSC) and thermogravimetry coupled with mass spectrometry and infrared spectroscopy (TG‐MS/IR). For all precursors a multistep decomposition involving a complex redox‐reaction pathway under in situ formation of nitrogen containing molecular species was observed. Controlled thermal conversion of a mixture of the indium, gallium and zinc urea nitrate complexes into ternary amorphous IGZO films could thus be achieved. Thin film transistors (TFTs) were fabricated from a defined compositional mixture of the molecular precursors. The TFT devices exhibited decent charge carrier mobilities of 0.4 and 3.1 cm2/(Vs) after annealing of the deposited films at temperatures as low as 250 and 350 °C, respectively. This approach represents a significant step further towards a low temperature solution processing of semiconducting thin films.
Improved Efficacy of Antibody Cancer Immunotherapeutics through Local and Sustained Delivery
Authors: Huynh Vincent , Jesmer Alexander H. , Shoaib Muhammad M. , D'Angelo Anthony D. , Rullo Anthony F. , Wylie Ryan G. 
Published: November 2018

AbstractAntibodies are a growing class of cancer immunotherapeutics that facilitate immune‐cell‐mediated killing of tumors. However, the efficacy and safety of immunotherapeutics are limited by transport barriers and poor tumor uptake, which lead to high systemic concentrations and potentially fatal side effects. To increase tumor antibody immunotherapeutic concentrations while decreasing systemic concentrations, local delivery vehicles for sustained antibody release are being developed. The focus of this review is to define the material properties required for implantable controlled antibody delivery and highlight the controlled‐release strategies that are applicable to antibody immunotherapeutics.
Phosphorus‐Containing Block Copolymers from the Sequential Living Anionic Copolymerization of a Phosphaalkene with Methyl Methacrylate
Authors: Chen Leixing , Rawe Benjamin W. , Adachi Kaoru , Gates Derek P. 
Published: November 2018

AbstractAlthough living polymerization methods are widely applicable to organic monomers, their application to inorganic monomers is rare. For the first time, we show that the living poly(methylenephosphine) (PMPn−) anion can function as a macroinitiator for olefins. Specifically, the phosphaalkene, MesP=CPh2 (PA), and methyl methacrylate (MMA) can be sequentially copolymerized using the BnLi‐TMEDA initiator system in toluene. A series of PMPn‐b‐PMMAm copolymers with narrow dispersities are accessible (Đ=1.05–1.10). Analysis of the block copolymers provided evidence for ‐P‐CPh2‐CH2‐CMe(CO2Me)‐ switching groups. Importantly, this indicates that the ‐P‐CPh2− anion directly initiates the anionic polymerization of MMA and stands in stark contrast to the isomerization mechanism followed for the homopolymerization of PA. For the first time, the glass transition of a PMPn homopolymer has been measured (Tg=45.1 °C, n=20). The PMPn‐b‐PMMAm copolymers do not phase separate and show a single Tg which increases with higher PMMA content.
Machine Learning Supporting Experimental Design for Product Development in the Lab
Authors: Babutzka Jens , Bortz Michael , Dinges Andreas , Foltin Gregor , Hajnal David , Schultze Hergen , Weiss Horst 
Published: November 2018

AbstractAn interactive decision support framework is presented that assists lab researchers in finding optimal product recipes. Within this framework, an approach for sequential experimental design for black box models in a multicriteria optimization context is introduced. An additional criterion involving the prediction error to design new experiments is used with the goal to get a reliable estimate of the Pareto frontier within a few experimental iterations. The resulting decision support approach accompanies the chemist through the whole workflow and supports the user via interactive, graphical elements.
Backward sensitivity analysis and reduced‐order covariance estimation in noninvasive parameter identification for cerebral arteries
Authors: Rapadamnaba Robert , Nicoud Franck , Mohammadi Bijan 
Published: November 2018

AbstractUsing a previously developed inversion platform for functional cerebral medical imaging with ensemble Kalman filters, this work analyzes the sensitivity of the results with respect to different parameters entering the physical model and inversion procedure, such as the inlet flow rate from the heart, the choice of the boundary conditions, and the nonsymmetry in the network terminations. It also proposes an alternative low complexity construction for the covariance matrix of the hemodynamic parameters of a network of arteries including the circle of Willis. The platform takes as input patient‐specific blood flow rates extracted from magnetic resonance angiography and magnetic resonance imaging (dicom files) and is applied to several available patients data. The paper presents full analysis of the results for one of these patients, including a sensitivity study with respect to the proximal and distal boundary conditions. The results notably show that the uncertainties on the inlet flow rate led to uncertainties of the same order of magnitude in the estimated parameters (blood pressure and elastic parameters) and that three‐lumped parameters boundary conditions are necessary for a correct retrieval of the target signals.
A kind of epistasis‐tunable test functions for genetic algorithms
Authors: Mo Hongqiang , Li Zhong , Zhu Chunmei 
Published: November 2018

SummaryGenetic algorithm (GA) is one of the most popular algorithms of evolutionary computation. To evaluate the performance of GAs, test functions with different levels of epistasis have been included in most of the commonly used benchmark platforms. Such test functions have been produced in general by assuming an underlying linear model for the fitness of a string, in which variable interaction should be known beforehand. This paper proposes to compose epistasis‐tunable test functions via linear combinations of simple basis functions so as to avoid explicit dependence on the knowledge of variable interaction. It is remarked that, for a GA with a binary encoding, a linearly separable fitness function, ie, a zero‐epistasis fitness function, can be decomposed into a superposition of periodical basis functions whose frequencies are exponential to 2. A kind of epistasis‐tunable test functions is accordingly produced by summing up sinusoidal basis functions with such frequencies and proper phases. The merits of thus constructed test functions are: Both the locations and values of the global maxima are trivially known; their degrees of epistasis are smoothly tunable simply by changing the locations of the global maxima. Finally, illustration examples are studied, and the results confirm the claims about the merits.
Effect of Coordination Modes on the Tunable Luminescence of 1,10‐Phenanthroline‐Based Complexes
Authors: Zhang Hong‐Rui , Jin Xin‐Xin , Zhou Xin , Zhang Yunxia , Leung Chi‐Fai , Xiang Jing 
Published: November 2018

AbstractTwo luminescent compounds [Zn(L)2](ClO4)2 (1) and [Na(L)(MeOH)(μ‐ClO4)]n (2) are obtained from the reactions of 2,9‐bis(carbomethoxy)‐1,10‐phenanthroline (L) with corresponding hydrated perchlorate salts in MeOH. Their crystal structures are determined by X‐ray crystallography. 1 is a mononuclear 8‐coordinate Zn2+ compound and 2 is a ClO4−‐bridged 1D polymer, where the ligand L exhibits different coordination modes (carbonyl O vs methoxyl O coordination). Although the luminescence of these two compounds originates similarly from the ligand‐centered π→π* transitions, it is interesting to note that their emissions are significantly influenced by the different coordination modes of L. The relationship between their structures and emission properties has been investigated in detail. The stability and energy difference between these two coordination modes in these two compounds are analyzed by Time‐dependent density functional theory (TD‐DFT) calculations.
Three Generations of Cobalt Porphyrins as Catalysts in the Oxidation of Cycloalkanes
Authors: Pamin Katarzyna , Tabor Edyta , Górecka Sylwia , Kubiak Władysław W. , Rutkowska‐Zbik Dorota , Połtowicz Jan 
Published: November 2018

AbstractThree generations of cobalt porphyrins were synthesized, physicochemically characterized by FTIR and UV/Vis spectroscopy as well as cyclic voltammetry and applied as catalysts in the oxidation of cycloalkanes with atmospheric molecular oxygen under mild conditions. All examined catalysts were active in the tested reaction, and their catalytic activity varied with the nature and number of substituents on the porphyrin ring. Introduction of electron‐withdrawing or electron‐donating substituents at the porphyrin rings increases the activity of metalloporphyrin complexes. It was found, for the first time, that generation II cobalt porphyrins show higher activity in cycloalkane oxidation than cobalt porphyrins of generation III. The lower catalytic activity of generation III cobalt porphyrins can be attributed to the saddle‐shaped deformation of the porphyrin macrocycle. DFT modeling of Co porphyrins and their interactions with molecular oxygen provided explanations for the observed effects. On the basis of prior reports and the obtained results, a reaction mechanism is proposed and discussed.
Deposit modeling for archaeological projects: Methods, practice, and future developments
Authors: Carey Chris , Howard Andy J. , Corcoran Jane , Knight David , Heathcote Jen 
Published: November 2018

AbstractThis paper considers the application of deposit modeling within archaeological projects, summarizing the results of a Historic England funded project aimed at developing “good practice” for the application of these techniques within terrestrial environments. It provides an overview of what deposit modeling is, the environments where it can be used and the methods most commonly used. The paper identifies a series of issues and challenges in using deposit models within archaeological investigations, such as the archiving of geotechnical data, the testing of deposit models against the distribution of archaeological sites and features, and integrating sediment stratigraphies derived from deposit modeling with post‐excavation records. We argue that deposit modeling is a valuable tool for archeologists to employ and can be used to design appropriate excavation strategies to target sites and features, thereby increasing the information yield of a project. In this sense deposit modeling can be used as a framework for archaeological projects that are investigating sediment sequences in complex geomorphological environments, starting with pre‐evaluation data gathering, through to focusing excavation strategies, and within the post‐excavation analysis. Whilst this paper is focused upon the terrestrial archaeological record, the themes discussed have resonance for archaeological records across the globe, including the offshore zone.
Commodity prices and fiscal policy design: Procyclical despite a rule
Authors: Bjørnland Hilde C. , Thorsrud Leif Anders 
Published: November 2018

SummaryRecent studies offer evidence of reduced fiscal procyclicality to commodity price changes in resource‐rich countries—a feature commonly attributed to the adoption of fiscal policy rules. We revisit this issue and find that, by controlling for global activity shocks while allowing for time‐varying changes in both fiscal policy and the volatility of shocks, this finding does not hold. To show this we develop a time‐varying dynamic factor model, allowing for a multiple of shocks, stochastic volatility and time‐varying parameters, and estimate it on data for Norway, whose handling of resource wealth is often cited as exemplary.
NOTCH1 regulates the proliferation and migration of bladder cancer cells by cooperating with long non‐coding RNA HCG18 and microRNA‐34c‐5p
Authors: Xu Zhihui , Huang Banggao , Zhang Qi , He Xiang , Wei Haibin , Zhang Dahong 
Published: November 2018

AbstractIn recent years, the NOTCH signaling pathway has been gradually studied in human malignancies. Inactivation of the NOTCH signaling pathway was uncovered to be correlated with the carcinogenesis of bladder cancer (BCa). Nevertheless, the specific molecular mechanism of NOTCH1 (one of the core factors of the NOTCH signaling pathway) is not well elucidated in BCa. This study focused on the mechanism by which NOTCH1 affects the biological behaviors of BCa cells. According to the experimental results of quantitative real‐time polymerase chain reaction, NOTCH1 was dysregulated in BCa tissues and cell lines. The prognostic value of NOTCH1 for the patients with BCa was determined using the Kaplan‐Meier method. Mechanism investigations revealed that NOTCH1 is a target of miR‐34c‐5p in BCa. Furthermore, microarray analysis was used to find the dysregulated long noncoding RNAs (lncRNA), which can bind with miR‐34c‐5p. Mechanism experiments further demonstrated the rationality of the HCG18‐miR‐34c‐5p‐NOTCH1 pathway. Functional assays were then applied to validate the inhibitory influences of NOTCH1 on the proliferation and migration of BCa cells. Furthermore, the inhibitory effects of NOTCH1 could be affected by miR‐34c‐5p or lncRNA HCG18. All findings in this study revealed that NOTCH1 suppresses the BCa progression by cooperating with lncRNA HCG18 and miR‐34c‐5p.