bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optimizing significance testing of astronomical forcing in cyclostratigraphy
Authors: Kemp David B. 
Published: November 2016

AbstractThe recognition of astronomically forced (Milankovitch) climate cycles in geological archives marked a major advance in Earth science, revealing a heartbeat within the climate system of general importance and key utility. Power spectral analysis is the primary tool used to facilitate identification of astronomical cycles in stratigraphic data, but commonly employed methods for testing the statistical significance of relatively high narrow‐band variance of potential astronomical origin in spectra have been criticized for inadequately balancing the respective probabilities of type I (false positive) and type II (false negative) errors. This has led to suggestions that the importance of astronomical forcing in Earth history is overstated. It can be readily demonstrated, however, that the imperfect nature of the stratigraphic record and the quasiperiodicity of astronomical cycles sets an upper limit on the attainable significance of astronomical signals. Optimized significance testing is that which minimizes the combined probability of type I and type II errors. Numerical simulations of stratigraphically preserved astronomical signals suggest that optimum significance levels at which to reject a null hypothesis of no astronomical forcing are between 0.01 and 0.001 (i.e., 99–99.9% confidence level). This is lower than commonly employed in the literature (90–99% confidence levels). Nevertheless, in consonance with the emergent view from other scientific disciplines, fixed‐value null hypothesis significance testing of power spectra is implicitly ill suited to demonstrating astronomical forcing, and the use of spectral analysis remains a difficult and subjective endeavor in the absence of additional supporting evidence.
Bounded fractional diffusion in geological media: Definition and Lagrangian approximation
Authors: Zhang Yong , Green Christopher T. , LaBolle Eric M. , Neupauer Roseanna M. , Sun HongGuang 
Published: November 2016

AbstractSpatiotemporal fractional‐derivative models (FDMs) have been increasingly used to simulate non‐Fickian diffusion, but methods have not been available to define boundary conditions for FDMs in bounded domains. This study defines boundary conditions and then develops a Lagrangian solver to approximate bounded, one‐dimensional fractional diffusion. Both the zero‐value and nonzero‐value Dirichlet, Neumann, and mixed Robin boundary conditions are defined, where the sign of Riemann‐Liouville fractional derivative (capturing nonzero‐value spatial‐nonlocal boundary conditions with directional superdiffusion) remains consistent with the sign of the fractional‐diffusive flux term in the FDMs. New Lagrangian schemes are then proposed to track solute particles moving in bounded domains, where the solutions are checked against analytical or Eulerian solutions available for simplified FDMs. Numerical experiments show that the particle‐tracking algorithm for non‐Fickian diffusion differs from Fickian diffusion in relocating the particle position around the reflective boundary, likely due to the nonlocal and nonsymmetric fractional diffusion. For a nonzero‐value Neumann or Robin boundary, a source cell with a reflective face can be applied to define the release rate of random‐walking particles at the specified flux boundary. Mathematical definitions of physically meaningful nonlocal boundaries combined with bounded Lagrangian solvers in this study may provide the only viable techniques at present to quantify the impact of boundaries on anomalous diffusion, expanding the applicability of FDMs from infinite domains to those with any size and boundary conditions.
Comparison of static and dynamic resilience for a multipurpose reservoir operation
Authors: Simonovic Slobodan P. , Arunkumar R. 
Published: November 2016

AbstractReliability, resilience, and vulnerability are the traditional risk measures used to assess the performance of a reservoir system. Among these measures, resilience is used to assess the ability of a reservoir system to recover from a failure event. However, the time‐independent static resilience does not consider the system characteristics, interaction of various individual components and does not provide much insight into reservoir performance from the beginning of the failure event until the full performance recovery. Knowledge of dynamic reservoir behavior under the disturbance offers opportunities for proactive and/or reactive adaptive response that can be selected to maximize reservoir resilience. A novel measure is required to provide insight into the dynamics of reservoir performance based on the reservoir system characteristics and its adaptive capacity. The reservoir system characteristics include, among others, reservoir storage curve, reservoir inflow, reservoir outflow capacity, and reservoir operating rules. The reservoir adaptive capacity can be expressed using various impacts of reservoir performance under the disturbance (like reservoir release for meeting a particular demand, socioeconomic consequences of reservoir performance, or resulting environmental state of the river upstream and downstream from the reservoir). Another way of expressing reservoir adaptive capacity to a disturbing event may include aggregated measures like reservoir robustness, redundancy, resourcefulness, and rapidity. A novel measure that combines reservoir performance and its adaptive capacity is proposed in this paper and named “dynamic resilience.” The paper also proposes a generic simulation methodology for quantifying reservoir resilience as a function of time. The proposed resilience measure is applied to a single multipurpose reservoir operation and tested for a set of failure scenarios. The dynamic behavior of reservoir resilience is captured using the system dynamics simulation approach, a feedback‐based object‐oriented method, very effective for modeling complex systems. The results of dynamic resilience are compared with the traditional performance measures in order to identify advantages of the proposed measure. The results confirm that the dynamic resilience is a powerful tool for selecting proactive and reactive adaptive response of a multipurpose reservoir to a disturbing event that cannot be achieved using traditional measures. The generic quantification approach proposed in the paper allows for easy use of dynamic resilience for planning and operations of various civil infrastructure systems.
Network Meta‐Analysis
Authors: Rücker Gerta 
Published: November 2016

Abstract
Network meta‐analysis is an extension of pairwise meta‐analysis, mainly applied in healthcare. It is used to compare three or more treatments for a given medical condition, based on combining information from all existing randomized comparisons among the treatments. To combine direct and indirect evidence, it is assumed that the studies are independent, the underlying effects are consistent, and the differences between them are only due to random error. For estimation, Bayesian or frequentist methods (weighted least squares regression) can be applied, while adjusting for multiarm studies. Similar to in pairwise meta‐analysis, fixed and random effects models may be used, and heterogeneity should be explored.
Pulmonary abnormalities as a result of exposure to Libby amphibole during childhood and adolescence—The Pre‐Adult Latency Study (PALS)
Authors: Szeinuk Jaime , Noonan Curtis W. , Henschke Claudia I. , Pfau Jean , Black Brad , Miller Albert , Yankelevitz David F. , Liang Mingzhu , Liu Ying , Yip Rowena , Linker Laura , McNew Tracy , Flores Raja M. 
Published: November 2016

BackgroundThe purpose of Pre‐Adult Latency Study was to evaluate lung findings among adults who had been environmentally exposed to Libby Amphibole only during childhood and adolescence.MethodsRecruitment was restricted to volunteers who attended primary and/or secondary school, lived in Libby, MT, prior to age 23 years for males and 21 years for females and subsequently left the area. Subjects completed exposure and respiratory questionnaires, underwent pulmonary function tests (PFTs), and chest CT scans. A Pleural Score was calculated for degree and extent of pleural thickening. Logistic regression and multivariate linear regression were used.ResultsOf the 219 who met inclusion criteria, 198 participated. Pleural thickening was found in 96 (48%) of 198 participants. In almost half of these, it was of the lamellar type, not generally seen in exposure to other asbestos. Environmental Libby amphibole exposure was associated with pleural thickening, and the likelihood of pleural thickening increased with the number of years lived in the area. An inverse association between Pleural Score and PFT was found, which remained significant for FVC and DLco after additional sensitivity analyses.ConclusionsCumulative environmental exposure was associated with risk of pleural thickening. Among this cohort, quantitative measures of pleural thickening were associated with decreased PFT. Am. J. Ind. Med. 60:20–34, 2017. © 2016 Wiley Periodicals, Inc.
Dietary habits in New France during the 17th and 18th centuries: An isotopic perspective
Authors: Vigeant J. , Ribot I. , Hélie J.‐F. 
Published: November 2016

AbstractObjectiveLittle attention has been given, so far, to the early colonial diet in New France from an isotopic perspective. Historical records that compare France to New France suggest a shift toward a more diverse diet, including a higher protein intake due to an improvement in living conditions in the New World, despite the retention of ancestral dietary habits. This hypothesis will be explored here.Materials and methodsStable carbon (organic and mineral) and nitrogen isotopes were measured on 43 individuals from Notre Dame cemetery (first Catholic parish church cemetery in Montreal, 1683–1803) as well as 13 French compatriots from La Rochelle, France (Protestant Hospital Cemetery, 1765–1792). Intragroup variation (age at death, sex, and/or burial location) was investigated and compared to compiled data from various northeastern North American sites (N = 99).ResultsThe Notre Dame sample means are as follows: −19.6‰ versus VPDB for δ13Ccollagen, −12.22‰ versus VPDB for δ13Ccarbonate, and 11.5‰ versus AIR for δ15N. They are significantly lower than both La Rochelle (−18.4‰, −11.67‰, and 12.7‰, respectively, p ≤ .005) and the northeastern North American groups used for this comparison (p = .000).DiscussionThe isotopic values obtained from Notre Dame cemetery suggest that the diet was mainly based on C3 resources with limited C4 resources. Although different from all comparable contemporary sites, colonial Montreal's diet remains most similar to La Rochelle, France. This study agrees with historians who have suggested that French dietary traditions seem to have been retained among the early colonial inhabitants of Montreal.
Induction of Strong Long‐Lived Room‐Temperature Phosphorescence of N‐Phenyl‐2‐naphthylamine Molecules by Confinement in a Crystalline Dibromobiphenyl Matrix
Authors: Wei Jinbei , Liang Baoyan , Duan Ruihong , Cheng Zong , Li Chenglong , Zhou Tianlei , Yi Yuanping , Wang Yue 
Published: November 2016

AbstractThe design and preparation of metal‐free organic materials that exhibit room‐temperature phosphorescence (RTP) is a very attractive topic owing to potential applications in organic optoelectronic devices. Herein, we present a facile approach to efficient and long‐lived organic RTP involving the doping of N‐phenylnaphthalen‐2‐amine (PNA) or its derivatives into a crystalline 4,4′‐dibromobiphenyl (DBBP) matrix. The resulting materials showed strong and persistent RTP emission with a quantum efficiency of approximately 20 % and a lifetime of a few to more than 100 milliseconds. Bright white dual emission containing blue fluorescence and yellowish‐green RTP from the PNA‐doped DBBP crystals was also confirmed by Commission Internationale de l'Eclairage (CIE) coordinates of (x=0.29–0.31, y=0.38–0.41).
Preparation of Vinyl Arenes by Nickel‐Catalyzed Reductive Coupling of Aryl Halides with Vinyl Bromides
Authors: Liu Jiandong , Ren Qinghua , Zhang Xinghua , Gong Hegui 
Published: November 2016

AbstractThis work emphasizes the synthesis of substituted vinyl arenes by reductive coupling of aryl halides with vinyl bromides under mild and easy‐to‐operate nickel‐catalyzed reaction conditions. A broad range of aryl halides, including heteroaromatics, and vinyl bromides were employed to yielding products in moderate to excellent yields with high functional‐group tolerance. The nickel‐catalytic system displays good chemoselectivity between the two C(sp2)‐halide coupling partners, thus demonstrating a mechanistic pathway distinct from other stepwise protocols.
Palladium‐Catalyzed Fluorination of Cyclic Vinyl Triflates: Effect of TESCF3 as an Additive
Authors: Ye Yuxuan , Takada Takashi , Buchwald Stephen L. 
Published: November 2016

AbstractA method for the palladium‐catalyzed fluorination of cyclic vinyl triflates has been developed. As with several previous palladium‐catalyzed fluorination reactions using fluoride salts, controlling the regioselectivity presented a challenge in developing a practical synthetic procedure. The addition of triethyl(trifluoromethyl)silane (TESCF3) was found to effectively address this problem and resulted in drastically improved regioselectivities in this palladium‐catalyzed fluorination reaction. This discovery, along with the use of a new biarylphosphine ligand, allowed for the development of an efficient and highly regioselective protocol for the fluorination of vinyl triflates. This method is compatible with a range of sensitive functional groups and provides access to five‐, six‐, and seven‐membered cyclic vinyl fluorides.
Alkenyl Arenes as Dipolarophiles in Catalytic Asymmetric 1,3‐Dipolar Cycloaddition Reactions of Azomethine Ylides
Authors: Pascual‐Escudero Ana , de Cózar Abel , Cossío Fernando P. , Adrio Javier , Carretero Juan C. 
Published: November 2016

AbstractThe use of alkenyl arenes as dipolarophiles in the catalytic asymmetric 1,3‐dipolar cycloaddition of azomethine ylides is reported. Under appropriate reaction conditions with a CuI or AgI catalyst either the exo or the endo adduct was obtained with high stereoselectivity. This process provides efficient access to highly enantiomerically enriched 4‐aryl proline derivatives. The observed results are compatible with the blockage of one prochiral face of the 1,3‐dipole, as well as with the efficient transmission of electrophilicity towards the terminal carbon atom of the dipolarophile. This polarization results in a change from a concerted to a stepwise mechanism.
Self‐Sorting of Two Hydrocarbon Receptors with One Carbonaceous Ligand
Authors: Matsuno Taisuke , Sato Sota , Yokoyama Atsutoshi , Kamata Sho , Isobe Hiroyuki 
Published: November 2016

AbstractNon‐directional van der Waals forces in biological and synthetic supramolecular systems play important roles in molecular assembly, particularly in determining the distances of the interacting species. The van der Waals forces are normally used in combination with other directional forces and are considered to play a secondary role in achieving specificity and fidelity in molecular recognition. Using an ideal supramolecular system consisting solely of hydrogen and carbon atoms, we found that the van der Waals interactions enable the high‐fidelity sorting of two homomeric receptors during ligand‐induced assembly. The self‐sorting occurred in a narcissistic manner by repulsion of a competing diastereoisomeric receptor from the assembly. The structure–sorting relationship study with enantiomers further revealed the dominant role of the van der Waals forces in shape recognition for high‐fidelity self‐sorting.
Instantaneous Functionalization of Chemically Etched Silicon Nanocrystal Surfaces
Authors: Mobarok Md Hosnay , Purkait Tapas K. , Islam Muhammad Amirul , Miskolzie Mark , Veinot Jonathan G. C. 
Published: November 2016

AbstractRemarkable advances in surface hydrosilylation reactions of C=C and C=O bonds on hydride‐terminated silicon have revolutionized silicon surface functionalization. However, existing methods for functionalizing hydride‐terminated Si nanocrystals (H‐SiNCs) require long reaction times and elevated temperatures. Herein, we report a room‐temperature method for functionalizing H‐SiNC surfaces within seconds by stripping outermost atoms on H‐SiNC surfaces with xenon difluoride (XeF2). Detailed analysis of the reaction byproducts by in situ NMR spectroscopy and GC‐MS provided unprecedented insight into NC surface composition and reactivity as well as the complex reaction mechanism of XeF2 activated hydrosilylation.
Copper Catalysis in Living Systems and In Situ Drug Synthesis
Authors: Clavadetscher Jessica , Hoffmann Scott , Lilienkampf Annamaria , Mackay Logan , Yusop Rahimi M. , Rider Sebastien A. , Mullins John J. , Bradley Mark 
Published: November 2016

AbstractThe copper‐catalyzed azide–alkyne cycloaddition (CuAAC) reaction has proven to be a pivotal advance in chemical ligation strategies with applications ranging from polymer fabrication to bioconjugation. However, application in vivo has been limited by the inherent toxicity of the copper catalyst. Herein, we report the application of heterogeneous copper catalysts in azide–alkyne cycloaddition processes in biological systems ranging from cells to zebrafish, with reactions spanning from fluorophore activation to the first reported in situ generation of a triazole‐containing anticancer agent from two benign components, opening up many new avenues of exploration for CuAAC chemistry.
Synthesis of Chiral Aminocyclopropanes by Rare‐Earth‐Metal‐Catalyzed Cyclopropene Hydroamination
Authors: Teng Huai‐Long , Luo Yong , Wang Baoli , Zhang Liang , Nishiura Masayoshi , Hou Zhaomin 
Published: November 2016

AbstractThe search for efficient and selective routes for the synthesis of chiral aminocyclopropane derivatives is of great interest and importance as these structures are important components of biologically active natural products and pharmaceuticals. We herein report the enantioselective intermolecular hydroamination of substituted cyclopropenes with various amines catalyzed by chiral half‐sandwich rare‐earth‐metal complexes. This method constitutes a 100 % atom‐efficient route for the synthesis of a variety of chiral α‐aminocyclopropane derivatives in high yields (up to 96 %) and excellent stereoselectivity (up to >20:1 d.r. and 99 % ee) under mild reaction conditions (25 °C).
CpPEt2As4—An Organic‐Substituted As4 Butterfly Compound
Authors: Heinl Sebastian , Balázs Gábor , Stauber Andreas , Scheer Manfred 
Published: November 2016

AbstractCpPEt2As4 (CpPEt=C5(4‐EtC6H4)5) (1) is synthesized by the reaction of CpPEt. radicals with yellow arsenic (As4). In solution an equilibrium of the starting materials and the product is found. However, 1 can be isolated and stored in the solid state without decomposition. As4 can be easily released from 1 under thermal or photochemical conditions. From powder samples of CpPEt2As4, yellow arsenic can be sublimed under rather mild conditions (T=125 °C). A similar behavior for the P4‐releasing agent was determined for the related phosphorus compound CpBIG2P4 (2; CpBIG=C5(4‐nBuC6H4)5). DFT calculations show the importance of dispersion forces for the stability of the products.
A Monoanionic Arsenide Source: Decarbonylation of the 2‐Arsaethynolate Anion upon Reaction with Bulky Stannylenes
Authors: Hinz Alexander , Goicoechea Jose M. 
Published: November 2016

AbstractWe report fundamental studies on the reactivity of the 2‐arsaethynolate anion (AsCO−), a species that has only recently become synthetically accessible. The reaction of AsCO− with the bulky stannylene Ter2Sn (Ter=2,6‐bis[2,4,6‐trimethylphenyl]phenyl) is described, which leads to the unexpected formation of a [Ter3Sn2As2]− cluster compound. On the reaction pathway to this cluster, several intermediates were identified and characterized. After the initial association of AsCO− to Ter2Sn, decarbonylation occurs to give an anion featuring monocoordinate arsenic, [Ter2SnAs]−. Both species are not stable under ambient conditions, and [Ter2SnAs]− rearranges to form [TerSnAsTer]−, an unprecedented anionic mixed Group 14/15 alkene analogue.
An Enantioselective Bidentate Auxiliary Directed Palladium‐Catalyzed Benzylic C−H Arylation of Amines Using a BINOL Phosphate Ligand
Authors: Wang Hao , Tong Hua‐Rong , He Gang , Chen Gong 
Published: November 2016

AbstractA new enantioselective palladium(II)‐catalyzed benzylic C−H arylation reaction of amines is enabled by the bidentate picolinamide (PA) directing group. This reaction provides the first example of enantioselective benzylic γ‐C−H arylations of alkyl amines, and proceeds with up to 97 % ee. The 2,2′‐dihydroxy‐1,1′‐binaphthyl (BINOL) phosphoric acid ligand, Cs2CO3, and solvent‐free conditions are essential for high enantioselectivity. Mechanistic studies suggest that multiple BINOL ligands are involved in the stereodetermining C−H palladation step.
Ultrashort Beryllium−Beryllium Distances Rivalling Those of Metal−Metal Quintuple Bonds Between Transition Metals
Authors: Yuan Caixia , Zhao Xue‐Feng , Wu Yan‐Bo , Wang Xiaotai 
Published: November 2016

AbstractChemical bonding is at the heart of chemistry. Recent work on high bond orders between homonuclear transition metal atoms has led to ultrashort metal−metal (TM−TM) distances defined as dM−M<1.900 Å. The present work is a computational design and characterization of novel main group species containing ultrashort metal−metal distances (1.728–1.866 Å) between two beryllium atoms in different molecular environments, including a rhombic Be2X2 (X=C, N) core, a vertical Be−Be axis in a 3D molecular star, and a horizontal Be−Be axis supported by N‐heterocyclic carbene (NHC) ligands. The ultrashort Be−Be distances are achieved by affixing bridging atoms to attract the beryllium atoms electrostatically or covalently. Among these species are five global minima and one chemically viable diberyllium complex, which provide potential targets for experimental realization.
Surface modification of alumina with biosafe molecules: Nanostructure, thermal, and mechanical properties of PVA nanocomposites
Authors: Mallakpour Shadpour , Sadeghzadeh Rozita 
Published: November 2016

ABSTRACTIn this investigation, citric acid (CA) and ascorbic acid (AA) as biocompatible and biodegradable coupling agents were grafted onto surface of Al2O3 nanoparticles (NP)s via ultrasonic process. Then, various percentages of the modified Al2O3 NP were immobilized onto matrix of pristine poly(vinyl alcohol) (PVA) and ameliorated their morphology, mechanical and thermal properties. Transmission electron microscopy photographs were valid criterion for characterizing morphology of Al2O3 with CA and AA. The improvement of the mechanical properties revealed good dispersion of the modified Al2O3 into the matrix of PVA. Finally, thermogravimetric analysis curves displayed an increase in the thermal stability of the nanocomposites upon grafting of the modified Al2O3. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44561.