bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optical Characterization of Plasma‐Deposited SiO2‐Like Layers on Anisotropic Polymeric Substrates
Authors: Aresta Gianfranco , Premkumar Peter Antony , Starostin Sergey A. , de Vries Hindrik , van de Sanden Mauritius C. M. , Creatore Mariadriana 
Published: October 2010

AbstractIn this paper, the characterization of the optical anisotropy of poly(ethylene‐2,6‐naphthalate) (PEN) by means of Transmission Generalized Ellipsometry coupled with reflection multi‐angle Spectroscopic Ellipsometry (SE) measurements is presented. This study is functional to the determination of the refractive index of atmospheric pressure plasma‐deposited SiO2‐like layers deposited on PEN. The effect of the plasma duty cycle (DC) on the film properties is investigated. From the analysis of the optical properties, complemented with chemical and morphological studies, it is concluded that the increase in DC is responsible for the layer densification process, eventually causing an improvement in the PEN/SiO2 system barrier properties.magnified image
A new regulatory switch in a JAK protein kinase
Authors: Tsui Vickie , Gibbons Paul , Ultsch Mark , Mortara Kyle , Chang Christine , Blair Wade , Pulk Rebecca , Stanley Mark , Starovasnik Melissa , Williams David , Lamers Maria , Leonard Phillip , Magnuson Steven , Liang Jun , Eigenbrot Charles 
Published: October 2010

AbstractMembers of the JAK family of protein kinases mediate signal transduction from cytokine receptors to transcription factor activation. Over‐stimulation of these pathways is causative in immune disorders like rheumatoid arthritis, psoriasis, lupus, and Crohn's disease. A search for selective inhibitors of a JAK kinase has led to our characterization of a previously unknown kinase conformation arising from presentation of Tyr962 of TYK2 to an inhibitory small molecule via an H‐bonding interaction. A small minority of protein kinase domains has a Tyrosine residue in this position within the αC‐β4 loop, and it is the only amino acid commonly seen here with H‐bonding potential. These discoveries will aid design of inhibitors that discriminate among the JAK family and more widely among protein kinases. Proteins 2011. © 2010 Wiley‐Liss, Inc.
Kinetics, in silico docking, molecular dynamics, and MM‐GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP‐binding site inhibitors: The role of water molecules examined
Authors: Hayes Joseph M. , Skamnaki Vicky T. , Archontis Georgios , Lamprakis Christos , Sarrou Josephine , Bischler Nicolas , Skaltsounis Alexios‐Leandros , Zographos Spyros E. , Oikonomakos Nikos G. 
Published: October 2010

AbstractWith an aim toward glycogenolysis control in Type 2 diabetes, we have investigated via kinetic experiments and computation the potential of indirubin (IC50 > 50 μM), indirubin‐3′‐oxime (IC50 = 144 nM), KT5720 (Ki = 18.4 nM) and staurosporine (Ki = 0.37 nM) as phosphorylase kinase (PhKγtrnc) ATP‐binding site inhibitors, with the latter two revealed as potent inhibitors in the low nM range. Because of lack of structural information, we have exploited information from homologous kinase complexes to direct in silico calculations (docking, molecular dynamics, and MM‐GBSA) to predict the binding characteristics of the four ligands. All inhibitors are predicted to bind in the same active site area as the ATP adenine ring, with binding dominated by hinge region hydrogen bonds to Asp104:O and Met106:O (all four ligands) and also Met106:NH (for the indirubins). The PhKγtrnc‐staurosporine complex has the greatest number of receptor‐ligand hydrogen bonds, while for the indirubin‐3′‐oxime and KT5720 complexes there is an important network of interchanging water molecules bridging inhibitor‐enzyme contacts. The MM‐GBSA results revealed the source of staurosporine's low nM potency to be favorable electrostatic interactions, while KT5720 has strong van der Waals contributions. KT5720 interacts with the greatest number of protein residues either by direct or 1‐water bridged hydrogen bond interactions, and the potential for more selective PhK inhibition based on a KT5720 analogue has been established. Including receptor flexibility in Schrödinger induced‐fit docking calculations in most cases correctly predicted the binding modes as compared with the molecular dynamics structures; the algorithm was less effective when there were key structural waters bridging receptor‐ligand contacts. Proteins 2011. © 2010 Wiley‐Liss, Inc.
Making a Cantonese‐Christian family: Quotidian Habits of language and background in a transnational Hongkonger church
Authors: Tse Justin K. H. 
Published: October 2010

AbstractStudies of the Hong Kong‐Vancouver transnational migration network seldom pay close attention to religion in the everyday lives of Hongkonger migrants. Based on 9 months of ethnographic fieldwork at St. Matthew's Church, a Hong Kong church in Metro Vancouver, this paper examines the tacit assumptions and taken‐for‐granted quotidian practices through which a Hongkonger church is made. I argue that St. Matthew's Church has been constructed as a Hong Kong Cantonese‐Christian family space through the everyday use of language and invocations of a common educational background. This argument extends the literature on Hongkonger migration to Metro Vancouver by grounding it in a religious site whose intersections with Hong Kong migration to Vancouver consolidates the church as a religious mission with a specifically Hongkonger migration narrative. This consolidation is problematised as I show that contestations in church life by migrants from the People's Republic of China over language and asymmetrical educational backgrounds both reinforce and challenge the church as a Hongkonger congregation. Through an examination of these everyday interactions at St. Matthew's Church, this paper advances the geography of religion as I demonstrate that specific geographical narratives and networks shape quotidian practices in religious sites. Copyright © 2010 John Wiley & Sons, Ltd.
Effect of zirconium doping on ferroelectric properties and leakage‐current mechanism in Bi3.25La0.75Ti3O12 (BLT) thin films
Authors: Gautam Prikshit , Bhattacharyya Sudipta , Singh Sushil K. , Kumar Ravi , Tandon Ram Pal 
Published: October 2010

AbstractLeakage‐current mechanism in BLT films after Zr doping was studied as a function of Zr doping. The ferroelectric properties improved with doping. With appropriate Zr‐doping concentration, such as x = 0.025, the remnant polarization (2Pr) increases by 36% and saturates afterwards. Different mechanisms for leakage‐current conduction were fitted with the observed current density–voltage (J–V) plots, and interplay between the electrode and bulk‐limited conduction was sought. Depending upon the field, the importance of a particular charge‐conduction mechanism (under the coexistance of multiple mechanisms) was studied. Three different regions, i.e., Ohmic, trap‐filled limited, Child's law were explicitly observed in J–V characteristics. Trap density was found to vary with Zr‐doping concentration. The measured VTFL was observed to reduce with increase in the temperature. The J–V behavior of BLT and Zr‐doped BLT thin films were found to follow Lampert's theory of space‐charge‐limited conduction in an insulator with traps. The observed increase in low‐field insulation was correlated with the space‐charge conduction taking into account the modification of dielectric constant with the Zr doping. Like in BLT thin films, the charge transport in Zr‐doped BLT thin films is well controlled by the space‐charge‐limited mechanism.
Charge transfer associated with the physical process of hardness equalization and the chemical event of the molecule formation and the dipole moments
Authors: Ghosh Dulal C. , Islam Nazmul 
Published: October 2010

AbstractIn this article, we have basically launched a search whether the dipole charge and dipole moment of heteronuclear diatomics can be justifiably evaluated in terms of charge transfer kernel using the hardness equalization principle as basis. We have derived a formula for computing dipole charge (q) on the basis of hardness equalization principle as q = aδ + b, where “a” and “b” are the constants and “δ” is the kernel of charge transfer from less hard atom to more hard atom during the rearrangement of charge on molecule formation. We have computed the dipole charges and dipole moments of as many as six different sets of compounds of widely diverse physicochemical behavior in terms of the algorithm derived in the present work. The computed dipole charge nicely reveals the known chemicophysical behavior of such compounds as are brought under the study. A comparative study of the nature of variation of theoretically evaluated and experimentally determined dipole moments reveals that there is an excellent agreement between the two sets of dipole data. Thus, the new algorithm derived for the calculation of the dipole charge using the hardness equalization principle as a basis is efficacious in computing the distribution and rearrangement of charge associated with the chemical event of molecule formation. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Structural properties and the effect of 2,6‐diaminoanthraquinone on G‐tetrad, non‐G‐tetrads, and mixed tetrads—A density functional theory study
Authors: Deepa P. , Kolandaivel P. , Senthilkumar K. 
Published: October 2010

AbstractTelomerase inhibitor causes the attrition of telomere length and consequently leading to senescence which require a lag period for cancer cells to stop proliferating. Telomeric sequences form quadruplex structures stabilized by tetrads. The structural and electronic properties related with interaction of 2,6‐diaminoanthraquinone and tetrads are the key step to elucidate the anticancer activity. The present study has been focused on the stability of the isolated tetrads and the effect of interaction of 2,6‐diaminoanthraquinone with G‐tetrad, non‐G‐tetrads, and mixed tetrads using density functional theory method in both gas and aqueous phases. The solvent interaction with the molecular systems has increased the stability of the isolated tetrads and complexes. The sharing of electron density between the interacting molecules is shown through electron density difference maps. The atoms in molecules theory and natural bond orbital analysis have been performed to study the nature of hydrogen bonds in the inhibitor interacting complexes. The linear correlation is shown between electron density [ρ(r)], and its Laplacian [(2ρ(r)] at the bond critical points. The strong binding nature of 2,6‐diaminoanthraquinone with studied tetrads reveals that this inhibitor is suitable to stabilize the above tetrads and inhibit the telomerase activity. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Electronic structure of the chlorinated fullerene C60Cl30 studied by quantum chemical modeling of X‐ray absorption spectra
Authors: Fedoseeva Yu. V. , Bulusheva L. G. , Okotrub A. V. , Asanov I. P. , Troyanov S. I. , Vyalikh D. V. 
Published: October 2010

AbstractElectronic structure of the chlorinated fullerene D3d‐C60Cl30 has been studied using X‐ray photoelectron spectroscopy (XPS), X‐ray absorption near‐edge spectroscopy (XANES), and quantum chemical B3LYP calculations. The calculated shift of the core C 1s lines corresponding to the chlorinated carbon atoms and bare carbon atoms was shown to well agree with the experimental value obtained from the XPS data. This shift was taken into account in the construction of the theoretical XANES spectra near the C K‐edge of the molecule. Ground‐state calculation of D3d‐C60Cl30 and calculations of C59NCl and C60Cl29Ar+ ions simulating the excited states of the chlorinated fullerene (Z + 1 approximation) were used for modeling of C K‐edge and Cl L‐edge XANES data. A satisfactory agreement between experiment and theory was obtained in the case of Z + 1 approximation. Distinctions between the structure of the lowest unoccupied levels in the ground state and the C 1s excited state of D3d‐C60Cl30 have been revealed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Effective potential energy curves of H2 molecule evolving in a strong time‐dependent magnetic field
Authors: Vikas  
Published: October 2010

AbstractEvolution of hydrogen molecule, starting initially from its field‐free ground state, in a time‐dependent (TD) magnetic field of order 1011 G is presented in a parallel internuclear axis and magnetic field‐axis configuration. Effective potential energy curves (EPECs), in terms of exchange and correlation energy, of the hydrogen molecule as a function of TD magnetic‐field strength, are analyzed through TD density functional computations based on a quantum fluid dynamics approach. The numerical computations are performed for internuclear separation R ranging from 0.1 to 14.0 a.u. The EPECs exhibit field‐dependent significant potential‐well minima both at large internuclear separations and at short internuclear separations with a considerable increase in the exchange and correlation energy of the hydrogen molecule. The results, when compared with the time‐independent (TI) studies involving static TI magnetic fields, reveal TD behavior of field‐dependent crossovers between different spin‐states of hydrogen molecule as indicated by the TI investigations in static magnetic fields. Besides this, present work reveals interesting dynamics in the TD total‐electronic charge‐density distribution of the hydrogen molecule. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Static electric dipole polarizabilities for isoelectronic sequences
Authors: Koch Volker , Andrae Dirk 
Published: October 2010

AbstractStatic electric dipole polarizabilities αd(Z,N) from numerical nonrelativistic restricted Hartree‐Fock (RHF) finite‐field calculations for closed‐shell atoms and isoelectronic ions with N ≤ 120 electrons are presented. For those sequences where the electronic ground state of the neutral or nearly neutral members is conserved upon increase of the nuclear charge number Z, i.e., for the nine sequences with N = 2, 4, 10, 12, 18, 28, 30, 36, or 46 electrons, systems with total charge number Q = Z − N varying in the range − 1 ≤ Q ≤ 90 were considered and their polarizability data fitted to rational functions of Q, with maximum absolute value of the relative error below 3%. The results presented here provide reference data (i) for algebraic approaches relying on basis functions and (ii) for the discussion of relativistic and correlation effects on polarizabilities along isoelectronic sequences. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Managing the interstitials, a System of Systems framework suited for the Ballistic Missile Defense System
Authors: Garrett Robert K. , Anderson Steve , Baron Neil T. , Moreland James D. 
Published: October 2010

AbstractRecent engineering experiences with the Missile Defense Agency (MDA) Ballistic Missile Defense System (BMDS) highlight the need to analyze the BMDS System of Systems (SoS) including the numerous potential interactions between independently developed elements of the system. The term “interstitials” is used to define the domain of interfaces, interoperability, and integration between constituent systems in an SoS. The authors feel that this domain, at an SoS level, has received insufficient attention within systems engineering literature. The BMDS represents a challenging SoS case study as many of its initial elements were assembled from existing programs of record. The elements tend to perform as designed but their performance measures may not be consistent with the higher level SoS requirements. One of the BMDS challenges is interoperability, to focus the independent elements to interact in a number of ways, either subtle or overt, for a predictable and sustainable national capability. New capabilities desired by national leadership may involve modifications to kill chains, Command and Control (C2) constructs, improved coordination, and performance. These capabilities must be realized through modifications to programs of record and integration across elements of the system that have their own independent programmatic momentum. A challenge of SoS Engineering is to objectively evaluate competing solutions and assess the technical viability of tradeoff options. This paper will present a multifaceted technical approach for integrating a complex, adaptive SoS to achieve a functional capability. Architectural frameworks will be explored, a mathematical technique utilizing graph theory will be introduced, adjuncts to more traditional modeling and simulation techniques such as agent based modeling will be explored, and, finally, newly developed technical and managerial metrics to describe design maturity will be introduced. A theater BMDS construct will be used as a representative set of elements together with the interstitials representing the integration domain. Increased attention to the interstitial space of the overarching BMDS SoS construct and applying appropriate technical rigor and engineering due diligence with these added tools should greatly assist the BMDS in realizing its potential. © 2010 Wiley Periodicals, Inc. Syst Eng 14: 87–109, 2011
A probabilistic approach to system maturity assessment
Authors: Tan Weiping , Ramirez‐Marquez Jose , Sauser Brian 
Published: October 2010

AbstractPrescriptive metrics have been widely accepted and used in engineering management to assess the progress and success of engineering efforts. However, these types of metrics have two major challenges: human subjectivity and confidence in data estimates. In this paper we use a system‐focused prescriptive metric entitled System Readiness Level (SRL) [a function of Technology and Integration Readiness Levels (TRL/IRL)], to propose a probabilistic approach to estimating the development maturity of a system of interest. In order to reduce the subjective impact, we propose a probabilistic method by assigning probability distributions to the estimated TRLs and IRLs to reflect the reality of evaluators' subjective estimates. Based on these probability distributions of TRLs and IRLs, a Monte‐Carlo simulation methodology is used to assess the maturity status of the whole system and its components. An illustrative example is examined to show the proposed methodology and to investigate its implication to engineering management. The paper concludes with a discussion of the added value of this new methodology, its limitation, and future work. © 2010 Wiley Periodicals, Inc. Syst Eng 14
Dynamic resource allocation in adaptive wireless OFDMA systems
Authors: Xenakis Dionysis , Tsolkas Dimitris , Passas Nikos , Alonistioti Nancy , Merakos Lazaros 
Published: October 2010

ABSTRACTModern wireless orthogonal frequency division multiple access (OFDMA) systems incorporate dynamic resource allocation (DRA), adaptive modulation and coding (AMC), and power control (PC) to exploit multiuser diversity and achieve higher system throughput. In the literature, only a few proposed algorithms deal with the contiguous DRA problem according to which a contiguous collection of resources can be allocated to each user. This paper formulates this high complexity problem, provides a suitable decision metric and a simple yet efficient solution. The proposed algorithm allocates in each step a contiguous collection of resources to the pending user that leads to the highest estimated correctly received number of bits. Simulation results show that, in this way, considerably improved performance can be achieved in terms of overall system throughput, spectral efficiency, and served traffic. Copyright © 2010 John Wiley & Sons, Ltd.
X‐ray spectra by means of Monte Carlo simulations for imaging applications
Authors: Tirao G. , Quintana C. , Malano F. , Valente M. 
Published: October 2010

AbstractX‐ray tubes have a broad range of applications worldwide, including several techniques for atomic physics, like X‐ray fluorescence, as well as for medical imaging, like computed tomography. The performances of X‐ray imaging detectors have shown to be significantly sensitive to the incident beam spectrum. Therefore, an accurate knowledge of the X‐ray beam becomes necessary for the emission source characterization and the whole imaging process comprehension. Direct measurements and suitable Monte Carlo simulations may be used to establish the X‐ray spectra. Dedicated Monte Carlo simulation routines, based on the PENELOPE code, have been developed to determine the Bremsstrahlung X‐ray spectra generated by conventional X‐ray tubes. The simulated spectra have been validated by comparison with the corresponding experimental data showing an overall good agreement. The incorporation of a suitably designed virtual grid allowed to assess the angular distribution of Bremsstrahlung yield, showing a remarkable anisotropy. In addition, a dedicated program has been developed for virtual imaging, which enables to perform suitable X‐ray absorption contrast images. Also, the developed program includes a user‐friendly graphic interface to allow the upload of required input parameters, which include setup arrangement, beam characteristics, sample properties and image simulation parameters (spatial resolution, tracks per run, etc.). The software includes dedicated subroutines which handle the physical process from X‐ray generation up to detector signal acquisition. The aim of the developed program is to perform virtual imaging by means of absorption contrast and using conventional X‐ray sources, which may be a useful tool for the study the X‐ray imaging techniques in several research fields as well as for educational purposes. The performed comparisons with experimental data have shown good agreement. The obtained results for X‐ray imaging may constitute useful information for the comprehension and improvement of X‐ray image quality, like absorption contrast optimization, detail visualization, definition and detectability. Copyright © 2010 John Wiley & Sons, Ltd.
Synthesis, Crystal Structures, and Characterization of Two 3d‐3d Heterometallic Coordination Frameworks: [ZnCo(Hcit)Cl] and [ZnCo(Hcit)Br]
Authors: Liu Rui‐Bin , Zhang Jian‐Jun , Tong Bo , Liu Xin , Yang Yang , Meng Chang‐Gong 
Published: October 2010

AbstractReactions between CoO, ZnCl2 (or ZnBr2), and molten citric acid (Hcit) led to the formation of two 3d‐3d heterometallic coordination frameworks: [ZnCo(Hcit)Cl] (1) and [ZnCo(Hcit)Br] (2). X‐ray structure analyses show that both compounds 1 and 2 crystallize in the monoclinic space group P21/n [1: a = 5.8699(5) Å, b = 17.7963(13) Å, c = 9.2152(8) Å, β = 106.806(4) °, Z = 4, V = 921.53(13) Å3; 2: a = 5.909(3) Å, b = 17.798(8) Å, c = 9.302(5) Å, β = 106.374(7) °, Z = 4, V = 938.6(8) Å3]. The structures of the two compounds are almost the same except for the terminal halogen ligand. Both of them are 3D frameworks based on citric acid bridging ligands and a 1D backbone chain built of corner‐shared {CoO6} and {ZnO3Cl} polyhedra. Photoluminescence and thermal stabilities of the compounds were studied.