bluuebunny/crossref_metadata_2025_split huggingface dataset:
Theoretical investigations on the SH+(X3Σ−) ion using coupled‐cluster theory in combination with the correlation‐consistent quintuple basis set augmented with diffuse functions
Authors: Shi De‐Heng , Zhang Jin‐Ping , Liu Yu‐Fang , Sun Jin‐Feng , Zhu Zun‐Lue 
Published: January 2009

AbstractThe coupled‐cluster singles‐doubles‐approximate‐triples [CCSD(T)] theory in combination with the correlation‐consistent quintuple basis set augmented with diffuse functions (aug‐cc‐pV5Z) is used to investigate the spectroscopic properties of the SH+( X3Σ−) ion. The accurate potential energy curve is calculated over the internuclear separation range from 0.09 to 2.46 nm and is fitted to the analytic Murrell‐Sorbie function, which is used to accurately determine the spectroscopic parameters such as De, ωeχe, αe, and Be. The present De, Re, ωe, ωeχe, αe, and Be values are 3.69119 eV, 0.13644 nm, 2,556.429 cm−1, 49.290 cm−1, 0.289 cm−1, and 9.2677 cm−1, respectively, which are in excellent agreement with the available measurements. With the potential obtained at the UCCSD( T)/aug‐cc‐pV5Z level of theory, a total of 21 vibrational states is predicted when J = 0 by numerically solving the radial Schrödinger equation of nuclear motion. The complete vibrational levels, classical turning points, inertial rotation, and centrifugal distortion constants are reproduced from the potential energy curve of the SH+( X3Σ−) ion when J = 0 for the first time. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Length‐dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study
Authors: Mallick Govind , Karna Shashi P. , He Haiying , Pandey Ravindra 
Published: January 2009

AbstractThe electron transfer (ET) properties of π‐electron conjugated quasi‐one‐dimensional molecular wires, consisting of polyene, [>CC<]n (n = 1–11), including β‐carotene, is investigated using ab initio molecular orbital theory within Koopmans theorem (KT) approach. The ET coupling matrix element, VDA, for 1,3‐trans‐butadiene molecule calculated with the KT approach shows excellent agreement with the corresponding results obtained with two‐state model. The calculated values of VDA for the polyene oligomers exhibit exponential decrease in magnitude with increasing length of the wire. However, the decay curve exhibits three different regimes. The magnitude of the decay constant, β, decreases with the increase in length of the wire. A highly delocalized π‐electron cloud in the polyene chain appears to facilitate retention of the electronic coupling at large separations between the donor and acceptor centers. Published 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Time‐dependent density functional theory calculation of van der Waals coefficient of potassium clusters
Authors: Banerjee Arup , Chakrabarti Aparna , Ghanty Tapan K. 
Published: January 2009

AbstractWe employ all‐electron ab initio time‐dependent density functional theory (DFT)‐based method to calculate the long range dipole–dipole dispersion coefficient (van der Waals coefficient)C6of potassium atom clusters (Kn) containing even number of atoms,nranging from 2 to 20. The dispersion coefficients are obtained via Casimir–Polder relation. The calculations are carried out with the asymptotically correct statistical average of orbital potential and compared with the results obtained using Vosko–Wilk–Nusair representation of exchange‐correlation potential within local density approximation. We report the dispersion coefficients between clusters of sodium and potassium atoms as well. The present results have been compared with the available jellium‐based model and other DFT results in the literature. We also study the relationship between volume of the cluster and theC6for K clusters. It is observed that theC6scales as square of the volume. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Improvement of the NEMO potential by inclusion of intramolecular polarization
Authors: Holt Asbjørn , Karlström Gunnar 
Published: January 2009

AbstractThe intermolecular electrostatic and induction energy of a NEMO potential which includes intramolecular polarization, are compared with a regular NEMO potential and a NEMO potential with configurationally dependent local properties. It is shown that the inclusion of intramolecular polarization improves the description of the intermolecular interactions when using the NEMO potential. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
The effect of donor atoms on the complexation of alkali cations with spherands: A density functional investigation
Authors: Elroby Shabaan A. K. 
Published: January 2009

AbstractSpherands are highly preorganized hosts composed of methoxy 1, fluoro 2, and cyano 3 benzene units attached to one another at their 2,6‐positions. Density functional theory calculations were used to investigate the complexation between these spherands and alkali metal ions (Li+, Na+, and K+) to understand the intrinsic factors affecting cation complexation. A comparison of binding energies for these spherands shows that, this order OMe ≫ F ≫ CN. Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygen during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. The ion–dipolar moiety interactions are found to be the main factors affecting the preference of external binding in the CN‐spherands. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Study on corrosion resistance of electroplating zinc–nickel alloy coatings
Authors: Tian W. , Xie F. Q. , Wu X. Q. , Yang Z. Z. 
Published: January 2009

AbstractElectrodeposited zinc–nickel alloy coatings have been widely adopted for surface treatment of automobile body steel sheet for high corrosion resistance. The corrosion behavior of the coatings has been related with the components of nickel, and the zinc–nickel alloy passive coatings have much higher corrosion resistance than that of zinc–nickel alloy coatings. In the present paper, the corrosion resistance behavior of the zinc–nickel alloy coatings obtained by new process and formulation has been studied by means of the electrochemistry test and neutral salt spray test. And it is discovered that the properties of corrosion resistance of zinc–nickel alloy passive coatings were better than that of zinc passive coatings, Cadmium passive coatings and alloys of electrodeposited cadmium–titanium. The components of corrosion productions, in terms of X‐ray diffraction (XRD), are mainly ZnO, ZnCl2 · 4Zn(OH)2 and small quantity of 2ZnCO3· 3Zn(OH)2. The component of zinc–nickel alloy coatings has been investigated with Glow Discharge Optical Emission Spectrometry (GDA‐750). And it is found that as the thickness of zinc–nickel alloy coatings increases, the component of zinc increases from beginning to end, but the peak value of nickel appears and an enrichment of nickel in the coatings comes into being. Because the electrodeposited zinc–nickel alloy coatings exhibit different alloy phases as a function of their alloy composition, in this paper, the crystal structure changing with the different component of nickel has been studied in terms of XRD. The result shows that electrodeposited zinc–nickel alloy has different phases: α‐phase, a solid solution of zinc in nickel with an equilibrium solubility of about more than 79% nickel; γ‐phase, an intermediate phase with a composition Ni5Zn21; η‐phase, a solid solution of nickel in zinc with less than 5% nickel; and δ‐phase (Ni3Zn22) appeared from η‐phase to α‐phase with increasing content of nickel. Copyright © 2009 John Wiley & Sons, Ltd.
Angle resolved XPS characterization of cationic polyacrylamides
Authors: Zekonyte J. , Williams R. L. , Beamson G. , Weightman P. 
Published: January 2009

AbstractIn many applications surfaces are modified using polymer films and the polymers used are often complex copolymers. In biomedical applications it is critical to determine the surface properties of a substrate as it is these that mediate the cellular interactions. The surface structure of copolymer films can only rarely be established from their bulk composition alone. In this study angle resolved XPS was used to build a model of the structure of copolymer films produced on glass substrates from a family of poly(acrylamide) copolymers containing cationic blocks. The thickness of the copolymer films was demonstrated to be dependent on the concentration of the polymer solution and the ratio of non‐cationic to cationic blocks in the copolymer. The data demonstrated that the cationic blocks of the copolymer preferentially segregated to the glass surface and the non‐cationic poly(acrylamide) blocks preferentially segregated to the air–vacuum interface. A low concentration of the cationic functional groups was present throughout the poly(acrylamide) layer and it was suggested that this resulted from a small fraction of the cationic blocks being pulled into the poly(acrylamide) layer at points along the polymer chain where the two blocks are connected. Evidence of a thin surface hydrocarbon contamination layer was also observed. Copyright © 2009 John Wiley & Sons, Ltd.
The oxidation‐treated interface on tribological properties of carbon fibers‐reinforced PTFE composite under oil‐lubricated condition
Authors: Li J. , Su Y. H. 
Published: January 2009

AbstractThe effect of air oxidation and ozone surface treatment of carbon fibers (CF) on tribological properties of CF reinforced polytetrafluoroethylene (PTFE) composites under oil‐lubricated condition was investigated. Experimental results revealed that ozone treated CF reinforced PTFE (CF–PTFE) composite had the lowest friction coefficient and wear under various applied loads and sliding speeds compared with untreated and air‐oxidated composites. X‐ray photoelectron spectroscopy (XPS) study of carbon fiber surface showed that, after ozone treatment, oxygen concentration was obviously increased, and the amount of oxygen‐containing groups on CF surfaces was largely increased. The increase in the amount of oxygen‐containing groups enhanced interfacial adhesion between CF and PTFE matrix. With strong interfacial adhesion of the composite, stress could be effectively transmitted to carbon fibers; carbon fibers were strongly bonded with PTFE matrix and large scale rubbing‐off of PTFE was prevented, therefore, the tribological properties of the composite were improved. Copyright © 2009 John Wiley & Sons, Ltd.
Interfacial properties for real rough MEMS/NEMS surfaces by incorporating the electrostatic and Casimir effects–a theoretical study
Authors: Xie Guoxin , Ding Jianning , Liu Shuhai , Xue Wei , Luo Jing 
Published: January 2009

AbstractThis paper studied the adhesive properties of real rough micro/nano‐electromechanical systems (MEMS/NEMS) surfaces by considering the electrostatic force and the Casimir force theoretically, and an improved model has been proposed. A statistical approach for characterizing surface topography was used by taking the surface standard deviation, the asperity density and the radius of curvature into account. The effects of surface roughness on the electrostatic force and the Casimir force were analysed individually, and a comparison between the proposed model and existing models has been conducted. The whole adhesive force increases with the surface standard deviation, and the prediction by the proposed model becomes more in agreement with the one by existing models when the surface standard deviation is increased. The contribution of the Casimir force to the total adhesive force tends to vanish when the surface standard deviation is relatively large. The electrostatic force and the Casimir force contribute more to the total adhesive forces calculated based on the proposed model with the increase of the asperity density and the radius of curvature. Copyright © 2009 John Wiley & Sons, Ltd.
Marginalized random effects models for multivariate longitudinal binary data
Authors: Lee Keunbaik , Joo Yongsung , Yoo Jae Keun , Lee JungBok 
Published: January 2009

AbstractGeneralized linear models with random effects are often used to explain the serial dependence of longitudinal categorical data. Marginalized random effects models (MREMs) permit likelihood‐based estimations of marginal mean parameters and also explain the serial dependence of longitudinal data. In this paper, we extend the MREM to accommodate multivariate longitudinal binary data using a new covariance matrix with a Kronecker decomposition, which easily explains both the serial dependence and time‐specific response correlation. A maximum marginal likelihood estimation is proposed utilizing a quasi‐Newton algorithm with quasi‐Monte Carlo integration of the random effects. Our approach is applied to analyze metabolic syndrome data from the Korean Genomic Epidemiology Study for Korean adults. Copyright © 2009 John Wiley & Sons, Ltd.
XSLT‐based evolutions and analyses of design patterns
Authors: Dong Jing , Zhao Yajing , Sun Yongtao 
Published: January 2009

AbstractDesign patterns document flexible designs that may evolve over time. Design pattern evolution typically involves the addition or removal of a group of modeling elements, such as classes, attributes, operations, and relationships. However, the possible evolutions of each design pattern are often not explicitly documented. Missing part of the evolution process may result in inconsistent evolution. Pattern instances may interact with each other making the evolution of design patterns more error‐prone. Undetected design errors and inconsistencies may cause failures of systems. In this paper, we propose a service‐oriented architecture for design pattern evolution and analysis based on two‐level transformations, thus making the possible evolutions of each design pattern explicit. In addition, we automate the evolution processes as XSLT transformations that can transform the unified modeling language (UML) model of a design pattern application into the evolved UML model of the pattern. Both the original and evolved UML models are represented in the XML Metadata Interchange format to facilitate the transformations. Furthermore, we check the consistency of the evolution results using the semantic web checker based on the Java Theorem Prover. A case study on a large real‐world system is presented to illustrate and evaluate our approach. Copyright © 2009 John Wiley & Sons, Ltd.
Mono‐ and Di‐Potassium Derivatives of Benzenepentacarboxylic Acid
Authors: Turner David R. , Strachn‐Hatton Joshua , Batten Stuart R. 
Published: January 2009

AbstractThe synthesis and structure of the hydrated mono‐ and di‐potassium salts of benzenepentacarboxylic acid are reported – [K(H4BPC)(H2O)2]·(H2O) 1 and [K2(H3BPC)(H2O)3]·(H2O) 2 (BPC = benzenepentacarboxylate). In both instances the structures are complex coordination networks, predominantly containing η1 binding modes of the carboxylate and carboxylic acid groups, although bridging (O,O) and (O,O′) carboxylates and μ2‐H2O ligands also feature. Extensive hydrogen bonding is present through the carboxylic acid groups and both coordinated and interstitial water molecules.
On the Oxidation of Octamethylenetetrathiafulvalene by CuBr2 – Synthesis, Crystal Structure and Magnetic Properties of (OMTTF)2[Cu4Br10]
Authors: Beck Johannes , Bof de Oliveira Adriano 
Published: January 2009

AbstractThe reaction of octamethylenetetrathiafulvalene (OMTTF) with excess CuBr2 in tetrahydrofurane/acetonitrile yields black (OMTTF)2[Cu4Br10] (1). The crystal structure determination shows the presence of OMTTF cations and tetranuclear bromidocuprate anions. The novel anion consists of four edge and corner sharing CuBr4 tetrahedra, which are connected to a ring. The assignment of the ionic charges and oxidation states for the copper atoms is supported by the magnetic properties. 1 is antiferromagnetic with TN ≈ 30 K. The magnetic moment reaches 2.54 B.M., which indicates, together with the Curie–Weiss constant of –35 K, a coupling of the paramagnetic spins over the whole temperature region. The ionic charges of the salt‐like compound 1 are therefore (OMTTF2+)2[(Cu+)2(Cu2+)2Br10]4–. The antiferromagnetism is explained by the coupling of the spins of two Cu2+ ions in the anion with an exchange constant of J = –18 cm–1. The CuI and CuII atoms are clearly distinguishable in the mixed valent anion. The OMTTF cation is not planar but exhibits an interplanar angle between the two central C3S2 ring moieties of 15.3°, which is in accordance to the dicationic oxidation state.
A New Coordination Polymer [Pb(1,4‐BDC)]n Containing a Unique μ6‐Bridging Coordination Mode
Authors: Li Zhang‐Peng , Xing Yong‐Heng , Wang Chun‐Guang , Li Jing , Zeng Xiao‐Qing , Ge Mao‐Fa , Niu Shu‐Yun 
Published: January 2009

AbstractA new coordination polymer, [Pb(1,4‐BDC)]n (1) (1,4‐H2BDC = 1,4‐benzenedicarboxylic acid), has been synthesized under solvothermal conditions. Its structure was determined with single‐crystal X‐ray diffraction studies and further characterized by inductively coupled plasma (ICP) spectrometry, elemental analysis, IR spectroscopy, thermogravimetric analysis, and X‐ray powder diffraction studies. The results revealed that complex 1 has a two‐dimensional network with (6, 3) topology observed in the [110] direction. Moreover, the layers are connected into a framework through 1,4‐BDC2− ligands. The μ6‐bridging coordination mode adopted by 1,4‐BDC2− is unprecedented in metal/1,4‐BDC2− complexes.
N‐Heterocyclic Carbene Adducts of Aluminium Triiodide
Authors: Ghadwal Rajendra S. , Roesky Herbert W. , Herbst‐Irmer Regine , Jones Peter G. 
Published: January 2009

AbstractN‐Heterocyclic carbene adducts of aluminium triiodide, IMes·AlI3 (1) and IPr·AlI3 (2) (IMes = 1,3‐bis(2,4,6‐trimethylphenyl)imidazol‐2‐ylidene and IPr = 1,3‐bis(2,6‐diisopropylphenyl)imidazol‐2‐ylidene) are reported. These adducts are available by the reaction of aluminium triiodide with the correspondingN‐heterocyclic carbene. Compounds 1 and 2 are soluble in hydrocarbon solvents, stable in inert atmosphere, and have been characterised by elemental analysis, NMR spectroscopy and single‐crystal X‐ray diffraction studies.
Extinction risk assessment for the species survival plan (SSP®) population of the Bali mynah (Leucopsar rothschildi)
Authors: Earnhardt Joanne M. , Thompson Steven D. , Faust Lisa J. 
Published: January 2009

AbstractThe Bali mynah Species Survival Plan (SSP®), an Association of Zoos and Aquariums program, strives to maintain the genetic and demographic health of its population, avoid unplanned changes in size, and minimize the risk of population extinction. The SSP population meets current demographic and genetic objectives with a population size of 209 birds at 61 institutions and 96% genetic diversity (GD) retained from the source population. However, participating institutions have expressed concerns regarding space allocation, target population size (TPS), breeding restrictions, inbreeding depression, and harvest in relation to future population availability and viability. Based on these factors, we assess five questions with a quantitative risk assessment, specifically a population viability analysis (PVA) using ZooRisk software. Using an individual‐based stochastic model, we project potential population changes under different conditions (e.g. changes in TPS and genetic management) to identify the most effective management actions. Our projections indicate that under current management conditions, population decline and extinction are unlikely and that although GD will decline over 100 years the projected loss does not exceed levels acceptable to population managers (less than 90% GD retained). Model simulations indicate that the combination of two genetic management strategies (i.e. priority breeding based on mean kinship and inbreeding avoidance) benefits the retention of GD and reduces the accumulation of inbreeding. The current TPS (250) is greater than necessary to minimize the risk of extinction for the SSP population but any reduction in TPS must be accompanied by continued application of genetic management. If carefully planned, birds can be harvested for transfer to Bali for a reintroduction program without jeopardizing the SSP population. Zoo Biol 28:230–252, 2009. © 2009 Wiley‐Liss, Inc.
The Social Production of Altruism: Motivations for Caring Action in a Low‐Income Urban Community
Authors: Mattis Jacqueline S. , Hammond Wizdom Powell , Grayman Nyasha , Bonacci Meredith , Brennan William , Cowie Sheri-Ann , Ladyzhenskaya Lina , So Sara 
Published: January 2009

AbstractContemporary social science paints a bleak picture of inner‐city relational life. Indeed, the relationships of low‐income, urban‐residing Americans are represented as rife with distress, violence and family disruption. At present, no body of social scientific work systematically examines the factors that promote loving or selfless interactions among low‐income, inner‐city American individuals, families and communities. In an effort to fill that gap, this ethnographic study examined the motivations for altruism among a sample of adults (n = 40) who reside in an economically distressed housing community (i.e., housing project) in New York City. Content analyses of interviews indicated that participants attributed altruism to an interplay between 14 motives that were then ordered into four overarching categories of motives: (1) needs‐centered motives, (2) norm‐based motives deriving from religious/spiritual ideology, relationships and personal factors, (3) abstract motives (e.g., humanism), and (4) sociopolitical factors. The implications of these findings are discussed.
School Contextual Influences on the Risk for Adolescent Alcohol Misuse
Authors: Botticello Amanda L. 
Published: January 2009

AbstractThis study investigates the association between school context and adolescent alcohol misuse. Data are from the first two waves of the National Longitudinal Study of Adolescent Health (N = 10,574 adolescents nested within 128 schools). Multilevel multinomial logistic regression is used to assess the association between school‐level characteristics and the risk for non‐, moderate, and heavy drinking. The risk for adolescent alcohol misuse varies significantly across schools after adjusting for adolescent‐level predictors. Several school‐level characteristics predict alcohol misuse. Notably, the risk for heavy drinking is elevated in schools located in communities that are socioeconomically advantaged, have high proportions of Non‐Hispanic White residents, and are located in suburban (versus urban) areas. High aggregate levels of intoxication in schools increases the risk for heavy drinking among individual adolescents. Results suggest that the influence of social contexts on health is not uniform and that adolescent drinking is more likely in communities that are conceptualized as advantaged.
Quinoline Group Modified Carbon Nanotubes for the Detection of Zinc Ions
Authors: Dong Zhengping , Yang Bin , Jin Jun , Li Jing , Kang Hongwei , Zhong Xing , Li Rong , Ma Jiantai 
Published: January 2009

Abstract
Carbon nanotubes (CNTs) were covalently modified by fluorescence ligand (glycine-N-8-quinolylamide) and formed a hybrid material which could be used as a selective probe for metal ions detection. The anchoring to the surface of the CNTs was carried out by the reaction between the precursor and the carboxyl groups available on the surface of the support. Fourier transform infrared spectroscopy (FTIR) and Thermogravimetric analysis (TGA) unambiguously proved the existence of covalent bonds between CNTs and functional ligands. Fluorescence characterization shows that the obtained organic–inorganic hybrid composite is highly selective and sensitive (0.2 μM) to Zn(II) detection.