bluuebunny/crossref_metadata_2025_split huggingface dataset:
Influential Role of Ethereal Solvent on Organolithium Compounds: The Case of Carboranyllithium
Authors: Popescu Adrian‐Radu , Musteti Ana Daniela , Ferrer‐Ugalde Albert , Viñas Clara , Núñez Rosario , Teixidor Francesc 
Published: February 2012

AbstractThe influence of ethereal solvents (diethyl ether (Et2O), tetrahydrofuran (THF) or dimethoxyethane (DME)) on the formation of organolithiated compounds has been studied on the 1,2‐C2B10H12 platform. This platform is very attractive because it contains two CcH adjacent units ready to be lithiated. On would expect that the closeness of both CcH units would induce a higher resistance of the second CcH unit being lithiated following the first lithiation. However, this is not the case, which makes 1,2‐C2B10H12 attractive to get a better understanding of the ethereal solvent influence on the lithiation process. The formation of carboranyl disubstituted species has been attributed to the existence of an equilibrium in which the carboranyl monolithiated species disproportionates into dilithium carborane and pristine carborane. The way Li+ binds to Cc in the carboranyl fragment and how the solvent stabilizes such a binding is paramount to drive the reaction to the generation of mono‐ and disubstituted carboranes. In fact, the proportion of mono‐ and disubstituted species is a consequence of the formation of contact ion pairs and, to a lesser extent, of separated ion pairs in ethereal solvents. All ethereal solvents generate contact ion pairs in which a large degree of covalent CcLi(solvent) bonding can be assumed, according to experimental and theoretical data. Furthermore, Et2O tends to produce carboranyllitium ion pairs with a higher degree of contact ion pairs than THF or DME. It has been determined that for a high‐yield preparation of monosubstituted 1‐R‐1,2‐C2B10H11, in CcR (R=C, S or P) coupling reactions, the reagent type defines which is the most appropriate ethereal solvent. In reactions in which a halide is generated, as with ClPPh2 or BrCH2CHCH2, Et2O appears to produce the highest degree of monosubstitution. In other situations, such as with S8, or when no halide is generated, THF or DME facilitate the largest degree of monosubstitution. It has been shown that upon the self reaction of Li[1,2‐C2B10H11] to produce [LiC4B20H22]− the nucleophilicity of the carboranyllithium can even be further enhanced, beyond the ethereal solvent, by synergism with halide salts. The mediation of Li+ in producing isomerizations on allyl substituents has also been demonstrated, as Et2O does not tend to induce isomerization, whereas THF or DME produces the propenyl isomer. The results presented here most probably can be extended to other molecular types to interpret the Li+ mediation in CC or other CX coupling reactions.
Temperature‐Responsive Polymer/Carbon Nanotube Hybrids: Smart Conductive Nanocomposite Films for Modulating the Bioelectrocatalysis of NADH
Authors: Zhao Xin , Liu Yang , Lu Jin , Zhou Jianhua , Li Jinghong 
Published: February 2012

AbstractA temperature‐sensitive polymer/carbon nanotube interface with switchable bioelectrocatalytic capability was fabricated by self‐assembly of poly(N‐isopropylacrylamide)‐grafted multiwalled carbon nanotubes (MWNT‐g‐PNIPAm) onto the PNIPAm‐modified substrate. Electron microscopy and electrochemical measurements revealed that these fairly thick (>6 μm) and highly porous nanocomposite films exhibited high conductivity and electrocatalytic activity. The morphological transitions in both the tethered PNIPAm chains on a substrate and those polymers wrapping around the MWNT surface resulted in the opening, closing, or tuning of its permeability, and simultaneously an electron‐transfer process took place through the channels formed in the nanostructure in response to temperature change. By combining the good electron‐transfer and electrochemical catalysis capabilities, the large surface area, and good biocompatibility of MWNTs with the responsive features of PNIPAm, reversible temperature‐controlled bioelectrocatalysis of 1,4‐dihydro‐β‐nicotinamide adenine dinucleotide with improved sensitivity has been demonstrated by cyclic voltammetry and electrochemical impedance spectroscopy measurements. The mechanism behind this approach was studied by Raman spectroscopy, in situ attenuated total reflection FTIR spectroscopy, and contact angle measurements. The results also suggested that the synergetic or cooperative interactions of PNIPAm with MWNTs gave rise not only to an increase in surface wettability, but also to the enhancement of the interfacial thermoresponsive behavior. This bioelectrocatalytic “smart” system has potential applications in the design of biosensors and biofuel cells with externally controlled activity. Furthermore, this concept might be proposed for biomimetics, interfacial engineering, bioelectronic devices, and so forth.
Pair‐copula constructions for non‐Gaussian DAG models
Authors: Bauer Alexander , Czado Claudia , Klein Thomas 
Published: February 2012

AbstractWe propose a new type of multivariate statistical model that permits non‐Gaussian distributions as well as the inclusion of conditional independence assumptions specified by a directed acyclic graph. These models feature a specific factorisation of the likelihood that is based on pair‐copula constructions and hence involves only univariate distributions and bivariate copulas, of which some may be conditional. We demonstrate maximum‐likelihood estimation of the parameters of such models and compare them to various competing models from the literature. A simulation study investigates the effects of model misspecification and highlights the need for non‐Gaussian conditional independence models. The proposed methods are finally applied to modeling financial return data.The Canadian Journal of Statistics40: 86–109; 2012 © 2012 Statistical Society of Canada
Truncated regular vines in high dimensions with application to financial data
Authors: Brechmann E. C. , Czado C. , Aas K. 
Published: February 2012

AbstractUsing only bivariate copulas as building blocks, regular vine copulas constitute a flexible class of high‐dimensional dependency models. However, the flexibility comes along with an exponentially increasing complexity in larger dimensions. In order to counteract this problem, we propose using statistical model selection techniques to either truncate or simplify a regular vine copula. As a special case, we consider the simplification of a canonical vine copula using a multivariate copula as previously treated by Heinen & Valdesogo (2009) and Valdesogo (2009). We validate the proposed approaches by extensive simulation studies and use them to investigate a 19‐dimensional financial data set of Norwegian and international market variables.The Canadian Journal of Statistics40: 68–85; 2012 © 2012 Statistical Society of Canada
Optimization of multigrid based elliptic solver for large scale simulations in the FLASH code
Authors: Daley Christopher , Vanella Marcos , Dubey Anshu , Weide Klaus , Balaras Elias 
Published: February 2012

SUMMARYFLASH is a multiphysics multiscale adaptive mesh refinement (AMR) code originally designed for simulation of reactive flows often found in Astrophysics. With its wide user base and flexible applications configuration capability, FLASH has a dual task of maintaining scalability and portability in all its solvers. The scalability of fully explicit solvers in the code is tied very closely to that of the underlying mesh. Others such as the Poisson solver based on a multigrid method have more complex scaling behavior. Multigrid methods suffer from processor starvation and dominating communication costs at coarser grids with increase in the number of processors. In this paper, we propose a combination of uniform grid mesh with AMR mesh, and the merger of two different sets of solvers to overcome the scalability limitation of the Poisson solver in FLASH. The principal challenge in the proposed merger is the efficiency of the communication algorithm to map the mesh back and forth between uniform grid and AMR. We present two different parallel mapping algorithms and also discuss results from performance studies of the two implementations. Copyright © 2012 John Wiley & Sons, Ltd.
Conformations of Serine in Aqueous Solutions as Revealed by Vibrational Circular Dichroism
Authors: Zhu Peiyang , Yang Guochun , Poopari Mohammad Reza , Bie Zhi , Xu Yunjie 
Published: February 2012

AbstractVibrational circular dichroism (VCD) spectroscopy is utilized to reveal the detailed conformational distributions of the dominant serine species in aqueous solutions under three representative pH conditions of 1.0, 5.7, and 13.0, together with vibrational absorption (VA) spectroscopy, density functional theory (DFT), and molecular dynamics simulation. The experimental VA and VCD spectra of serine in H2O and D2O in the fingerprint region under three pH values are obtained. DFT calculations at the B3LYP/6‐311++G(d,p) level are carried out for the protonated, zwitterionic, and deprotonated serine species. The lowest‐energy conformers of all three species are identified and their corresponding VA and VCD spectra simulated. A comparison between the gas‐phase simulations and the experimental VA and VCD spectra suggests that one or two of the most stable conformers of each species contribute predominantly to the observed data, although some discrepancies are noted. To account for the solvent effects, both the polarizable continuum model and the explicit solvation model are considered. Hydrogen‐bonded protonated, zwitterionic, and deprotonated serine–(water)6clusters are constructed based on radial distribution function analyses and molecular dynamics snapshots. Geometry optimization and VA and VCD simulations are performed for these clusters at the B3LYP/6‐311++G(d,p) level. Inclusion of the explicit water molecules is found to improve the agreement between theory and experiment noticeably in all three cases, thus enabling conclusive conformational distribution analyses of serine in aqueous solutions directly.
Interpersonal Psychotherapy: Past, Present and Future
Authors: Markowitz John C. , Weissman Myrna M. 
Published: February 2012

The authors briefly describe the origins, theory, and development of interpersonal psychotherapy: its roots in clinical outcome research, its spread from major depression to other psychiatric disorders and its increasing dissemination as an empirically validated clinical intervention included in treatment guidelines. They attempt to forecast research, organizational and training issues the growing interpersonal psychotherapy community may face in the future. Copyright © 2012 John Wiley & Sons, Ltd.Key Practitioner Message

Multiple randomized controlled trials have shown that IPT effectively treats mood disorders, bulimia, and possibly other disorders in multiple randomized controlled trials.
Time‐limited treatment.
Focuses on the relationship between mood and social circumstance.
Improves social functioning while relieving symptoms.
Builds social support, a crucial factor in many psychiatric disorders.
The Role of the News Media in Influencing Corporate Environmental Sustainable Development: An Alternative Methodology to Assess Stakeholder Engagement
Authors: Haddock‐Fraser Janet 
Published: February 2012

ABSTRACTThis paper investigates how UK newsprint media represent corporate environmental sustainable development activities, and whether they focus on particular sectors or companies with greater market visibility. This builds on, and looks to explain, previous findings that such companies are more active environmental reporters than their counterparts. It presents a novel approach, using content analysis of news media reporting, to implicitly measure consumer opinion ‐ an alternative to the more usual directed‐survey techniques. The implications of this research are substantial, providing an alternative method for academics and corporations to assess the extent to which the market is informed of, and interested in – in this case ‐ environmental performance, without the need for, or to supplement, costly and often inconsistent attitudinal surveys. Use of this approach could bring substantial benefits to corporate and public policy research approaches, providing a means of measuring enduring societal attitudes – whether for particular segments, target markets or nations. Copyright © 2012 John Wiley & Sons, Ltd and ERP Environment.
Functional pathway analysis in acute myeloid leukemia using single cell network profiling assay: Effect of specimen source (bone marrow or peripheral blood) on assay readouts
Authors: Cesano Alessandra , Rosen David B. , O'Meara Pat , Putta Santosh , Gayko Urte , Spellmeyer David C. , Cripe Larry D. , Sun Zhuoxin , Uno Hajime , Litzow Mark R. , Tallman Martin S. , Paietta Elisabeth 
Published: February 2012

AbstractBackground:Single cell network profiling (SCNP) is used to simultaneously measure the effects of modulators on signaling networks at the single cell level. SCNP‐based biomarker assays predictive of response to induction therapy and relapse risk in acute myeloid leukemia (AML) patients are being developed. Such assays have typically used bone marrow (BM) as the sample source of blasts. Because circulating peripheral blasts are detectable in ∼65% of AML patients and peripheral blood (PB) sampling is less invasive than BM sampling, this study was performed to assess the effect of sample source on AML blasts signaling as measured in SCNP assay.Methods:SCNP using multiparametric flow cytometry was used to evaluate the activation state of intracellular signaling molecules in leukemic blasts under basal conditions and after treatment with modulators in 46 pairs of BM mononuclear cells/PB mononuclear cells. The relationship between readouts of modulated intracellular proteins (“nodes”) was measured using linear regression, Bland‐Altman method, and Lin's concordance correlation coefficient.Results:The majority (156/161) of signaling nodes show strong correlations between paired PB and BM samples independently from the statistical method used. Notable exceptions were two PB samples with almost undetectable levels of circulating blasts compared with paired BM samples.Conclusions:Our results demonstrate that specimen source (BM or PB) does not significantly affect proteomic signaling in patients with AML and circulating blasts. The ability to use PB as a sample source will facilitate the monitoring of cellular signaling effects following administration of targeted therapies and at time points when BM aspirates are not clinically justifiable. © 2012 International Clinical Cytometry Society
Contemporary and historical evolutionary processes interact to shape patterns of within‐lake phenotypic divergences in polyphenic pumpkinseed sunfish,Lepomis gibbosus
Authors: Weese Dylan J. , Ferguson Moira M. , Robinson Beren W. 
Published: February 2012

AbstractHistorical and contemporary evolutionary processes can both contribute to patterns of phenotypic variation among populations of a species. Recent studies are revealing how interactions between historical and contemporary processes better explain observed patterns of phenotypic divergence than either process alone. Here, we investigate the roles of evolutionary history and adaptation to current environmental conditions in structuring phenotypic variation among polyphenic populations of sunfish inhabiting 12 postglacial lakes in eastern North America. The pumpkinseed sunfish polyphenism includes sympatric ecomorphs specialized for littoral or pelagic lake habitats. First, we use population genetic methods to test the evolutionary independence of within‐lake phenotypic divergences of ecomorphs and to describe patterns of genetic structure among lake populations that clustered into three geographical groupings. We then used multivariate analysis of covariance (MANCOVA) to partition body shape variation (quantified with geometric morphometrics) among the effects of evolutionary history (reflecting phenotypic variation among genetic clusters), the shared phenotypic response of all populations to alternate habitats within lakes (reflecting adaptation to contemporary conditions), and unique phenotypic responses to habitats within lakes nested within genetic clusters. All effects had a significant influence on body form, but the effects of history and the interaction between history and contemporary habitat were larger than contemporary processes in structuring phenotypic variation. This highlights how divergence can be better understood against a known backdrop of evolutionary history.
Uncertainty analysis of vegetation distribution in the northern high latitudes during the 21st century with a dynamic vegetation model
Authors: Jiang Yueyang , Zhuang Qianlai , Schaphoff Sibyll , Sitch Stephen , Sokolov Andrei , Kicklighter David , Melillo Jerry 
Published: February 2012

AbstractThis study aims to assess how high‐latitude vegetation may respond under various climate scenarios during the 21st century with a focus on analyzing model parameters induced uncertainty and how this uncertainty compares to the uncertainty induced by various climates. The analysis was based on a set of 10,000 Monte Carlo ensemble Lund‐Potsdam‐Jena (LPJ) simulations for the northern high latitudes (45oN and polewards) for the period 1900–2100. The LPJ Dynamic Global Vegetation Model (LPJ‐DGVM) was run under contemporary and future climates from four Special Report Emission Scenarios (SRES), A1FI, A2, B1, and B2, based on the Hadley Centre General Circulation Model (GCM), and six climate scenarios, X901M, X902L, X903H, X904M, X905L, and X906H from the Integrated Global System Model (IGSM) at the Massachusetts Institute of Technology (MIT). In the current dynamic vegetation model, some parameters are more important than others in determining the vegetation distribution. Parameters that control plant carbon uptake and light‐use efficiency have the predominant influence on the vegetation distribution of both woody and herbaceous plant functional types. The relative importance of different parameters varies temporally and spatially and is influenced by climate inputs. In addition to climate, these parameters play an important role in determining the vegetation distribution in the region. The parameter‐based uncertainties contribute most to the total uncertainty. The current warming conditions lead to a complexity of vegetation responses in the region. Temperate trees will be more sensitive to climate variability, compared with boreal forest trees and C3 perennial grasses. This sensitivity would result in a unanimous northward greenness migration due to anomalous warming in the northern high latitudes. Temporally, boreal needleleaved evergreen plants are projected to decline considerably, and a large portion of C3 perennial grass is projected to disappear by the end of the 21st century. In contrast, the area of temperate trees would increase, especially under the most extreme A1FI scenario. As the warming continues, the northward greenness expansion in the Arctic region could continue.
Beltlike V2O3@C Core–Shell‐Structured Composite: Design, Preparation, Characterization, Phase Transition, and Improvement of Electrochemical Properties of V2O3
Authors: Zhang Yifu , Fan Meijuan , Liu Xinghai , Huang Chi , Li Houbin 
Published: February 2012

AbstractA beltlike V2O3@C core–shell‐structured composite was successfully synthesized by thermal treatment with the precursor V3O7·H2O@C composite under an inert atmosphere. The phase, composition, structure, and morphology of the as‐obtained samples were confirmed by XRD, elemental analysis, FTIR, energy‐dispersive X‐ray spectroscopy (EDS), X‐ray photoelectron spectroscopy (XPS), IR Raman, SEM, and TEM measurements. The process of the formation of V2O3@C is briefly discussed. The carbon coated onto the surface of V2O3 is disordered, and V2O3 keeps the original morphology of V3O7·H2O. V2O3@C has an average length that ranges from 0.4 to 5.2 μm, a width of about 80–170 nm, and an average thickness of the shells of about 15.6 nm. The possible formation mechanism of V2O3@C is proposed as follows: the reaction undergoes a solid‐state reaction by the interface reaction between V3O7 cores and carbon shells. It was found that the V2O3@C composite possesses the same phase‐transition properties as V2O3, which could expand the possible applications of materials related to V2O3 in the future. Furthermore, a V2O3 sphere, a V2O3 nanobelt, and the beltlike V2O3@C composite were explored as cathode materials for application in lithium‐ion batteries. The beltlike V2O3@C composite electrode exhibited the best electrochemical properties among them, thereby achieving our aim of improving the electrochemical properties of V2O3.
The use of novel biomarkers to determine dietary mercury accumulation in nestling waterbirds
Authors: Clarkson Charles E. , Erwin R. Michael , Riscassi Ami 
Published: February 2012

Abstract
Mercury (Hg) depuration into growing feathers is a well-studied phenomenon in waterbirds. Although the kinetics of Hg excretion in relation to molt and diet has been studied extensively, the relationship between the individual nutritional condition of nestlings and dietary Hg accumulation has not been investigated. In the present study, a body-condition index (BCI) and nutritional condition index (NCI) for nestlings of two waterbird species occupying different trophic positions on the aquatic food web were determined and used to predict Hg accumulation through diet. Candidate models consisting of these indices and nestling age were compared using Akaike's information criterion corrected for small sample sizes. For both species, the top-performing model contained the sole parameter of nutritional condition index (NCI). The relationship between Hg and NCI was stronger in the species foraging higher on the trophic web, which experienced higher rates of Hg depuration into feathers. Models containing BCI could not be discounted (AICc &lt; 2) for one of the species and the utility of this index is discussed. Environ. Toxicol. Chem. 2012; 31: 1143–1148. © 2012 SETAC
Responses of microbial community from northern Gulf of Mexico sandy sediments following exposure to deepwater horizon crude oil
Authors: Horel Agota , Mortazavi Behzad , Sobecky Patricia A. 
Published: February 2012

Abstract
In the present study, microbial community responses to exposure to unweathered Macondo Well crude oil and conventional diesel in a sandy beach environment were determined. Biodegradation was assessed in mesocosm experiments with differing fuel amounts (2,000 and 4,000 mg/kg) and with or without inorganic nutrient amendment. Carbon dioxide production was measured daily for 42 d. Aerobic alkane, total hydrocarbon, and polycyclic aromatic hydrocarbon (PAH) degraders were enumerated in treated and control mesocosms and changes in their abundances were measured weekly. Hydrocarbon mineralization occurred in all treatments. In the inorganic nutrient-amended treatments, the degradation rates were 2.31 and 2.00 times greater in the 2,000 mg/kg diesel and crude oil treatments, respectively, and 3.52 (diesel) and 4.14 (crude) times higher for the fuel types at the 4,000 mg/kg fuel concentrations compared to unamended treatments. Microbial lag phases were short (&lt;3 d) and alkane and total hydrocarbon degrader numbers increased by five orders of magnitude compared to the uncontaminated treatments within 7 d in most treatments. Hydrocarbon degrader numbers in diesel and in crude oil treatments were similar; however, the PAH degraders were more abundant in the crude oil relative to diesel treatment. These findings indicate that hydrocarbon degradation by extant microbial populations in the northern Gulf of Mexico sandy beach environments can be stimulated and enhanced by inorganic nutrient addition. Environ. Toxicol. Chem. 2012; 31: 1004–1011. © 2012 SETAC