bluuebunny/crossref_metadata_2025_split huggingface dataset:
Application of a nonlinear viscoelastic model to glassy, particulate‐filled polymers
Authors: Adolf Douglas B. , Chambers Robert S. 
Published: September 2005

AbstractIn previous studies, a nonlinear viscoelastic formalism for unfilled glassy polymers was developed, which employed a potential energy material clock. A wide variety of responses ranging from temperature‐dependent mechanical yield to enthalpy relaxation could be predicted accurately with one physical parameter set. The current investigation assessed the applicability of this approach to highly filled polymers (over 50 vol %). The particulate composites were treated as homogeneous continua, and model parameters were extracted directly from characterization tests developed for unfilled polymers. The predictions agreed surprisingly well with experimental data. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 3135–3150, 2005
Pencycuron dissipation in soil: effect of application rate and soil conditions
Authors: Pal Raktim , Chakrabarti Kalyan , Chakraborty Ashis , Chowdhury Ashim 
Published: September 2005

AbstractDissipation of the fungicide pencycuron was examined under controlled laboratory conditions in clay loam soils from rice cultivated fields of alluvial soil (Typic udifluvent) and coastal saline soil (Typic endoaquept) at field rate, twice the field rate and 10 times the field rate with and without decomposed cow manure maintained at 60% of maximum water‐holding capacity (WHC) and waterlogged soil condition. The half‐life values depended on the initial concentrations of pencycuron. Pencycuron, in general, degraded fastest in coastal saline soil and in soil amended with decomposed cow manure at 60% of maximum WHC of soil. Copyright © 2005 Society of Chemical Industry
Surface tension and viscosity of Sn‐based binary liquid alloys
Authors: Prasad L. C. , Jha R. K. 
Published: September 2005

AbstractThe concentration‐dependent variation of the surface tension and viscosity of Sn–X (X = Ag, Bi, In and Zn) liquid alloys has been theoretically investigated. The grand partition function for the surface has been solved in the framework of quasi‐lattice approximations to obtain analytical expressions for the surface tension and surface composition of the different types of binary liquid alloys. For the computation of viscosity, an expression has been used that involves not only thermodynamic properties but also hard sphere diameter, masses and some microscopic functions. The hard sphere diameter of the constituent atoms in the binary systems has been calculated by minimizing the pair potential obtained from pseudopotential formalism. The theoretical investigation not only reproduces the experimental results but also predicts similar variations in surface tension and viscosity of these alloys with the increase of the Sn component. The viscosities and surface tension of Ag–Sn and Sn–Zn systems decrease with the addition of Sn atoms, showing a negative deviation from the additive rule of mixing. The extent of the deviation is large in Ag‐rich and Zn‐rich alloys. The Sn–In system exhibits a decrease in viscosity up to 20% Sn followed by linear values, while no appreciable change is observed in surface tension values. The surfaces of Ag–Sn and Sn–Zn are quite enriched with Sn atoms whereas the Sn–In system exhibits much less of a segregation of Sn. In contrast, both surface tension and viscosity of the Sn–Bi system increase with the increase of the Sn component. The surface composition of Sn–Bi is quite different from that of the other systems because of the segregation of Bi atoms. The difference of hard sphere diameters affects viscosity considerably. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
γ‐Irradiation effect on the acoustical properties of zinc lead borate glasses
Authors: Sharma G. , Singh K. , Manupriya  , Klare H. S. , Rajendran V. , Gayathri Devi A. V. , Narang S. B. 
Published: September 2005

AbstractThe effect of γ‐irradiation on the acoustical properties of xZnO·2xPbO·(1–3x)B2O3 glasses has been studied. Ultrasonic velocity and attenuation measurements have been made before and after γ‐irradiation at room temperature in the frequency range 2.25–10 MHz. From the measured density and ultrasonic velocity data, the elastic moduli, Poisson's ratio and other parameters have been obtained. Changes in the acoustical properties are explained in terms of radiation‐induced structural defects and the influence of PbO/ZnO in the glass network structure. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Investigation of the dependence of the Curie temperature on the hydrogen concentration in YFe11TiHX intermetallic compound
Authors: Damianova R. N. , Bezdushnyi R. V. , Apostolov A. V. , Stanev N. V. 
Published: September 2005

AbstractThe results of an investigation of the dependence of the Curie temperature on the hydrogen concentration in YFe11TiHX intermetallic compound are presented. The method of the investigation is described in detail. Also, the required pressure–concentration isotherms and the kinetics data are discussed. It is found that the Curie temperature depends linearly on hydrogen concentration. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
CASSCF study into the mechanism for predissociation of the allyl radical
Authors: Shahu Milena 
Published: September 2005

AbstractA theoretical study has been carried out on the allyl radical in its ground and first excited electronic states. Complete active space self‐consistent field (CASSCF) calculations show the presence of a conical intersection between the ground and first excited electronic states (∼400 cm−1 above the adiabatic excited state energy), reached by decreasing the CCC angle and twisting the CC bonds. The presence of this conical intersection provides a likely explanation for the very rapid predissociation in the excited electronic state. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Theoretical study of structural features of endo, exo double bonds and side chain in 14α‐demethylation of lanosterol
Authors: Cabrera‐Vivas B. M. , Pineda Flor P. , García‐Hidalgo S. , Múñoz‐Arenas M. G. , Meléndez F. J. , Reyes‐Ortega Y. , Ramírez Juan Carlos 
Published: September 2005

AbstractThe 14α‐demethylation of biosynthetic reactions is carried out exclusively by lanosta‐8,24‐dien‐3β‐ol (lanosterol). Theoretical calculations were done to determine the importance of this structure with the Hartree–Fock scheme. It was modeled on structures similar to lanosterol with variations on the endo between C8C9 (lanosta‐7,24‐dien‐3β‐ol and lanosta‐6,24‐dien‐3β‐ol) as compared with the exo between C24C25 (Lanosta‐8‐en‐3β‐ol) and the size of the side chain (27‐norlanosta‐8‐en‐3β‐ol, 26,27‐dinorlanosta‐8‐en‐3β‐ol, 25,26,27‐trinorlanosta‐8‐en‐3β‐ol, 24,25,26,27‐tetranorlanosta‐8‐en‐3β‐ol, 23,24,25,26,27‐pentanorlanosta‐8‐en‐3β‐ol, 22,23,24,25,26,27‐hexanorlanosta‐8‐en‐3β‐ol). Energetic, electronic, and orbital evidence was found. The theoretical data were analyzed and were found to be important for the 14α‐demethylation, the presence of HOMO on the region C8C9 and C14C141, a negative charge on the outgoing methyl C141. This atomic charge varies with the size of the side chain, and with the modification of the endo and exo double bonds. The conformation of the structure of the steroid is also related to its reactivity. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Time‐dependent density functional theory simulation of hyper‐Raman spectra
Authors: Quinet Olivier , Champagne Benoît , Van Gisbergen Stan J. A. 
Published: September 2005

AbstractHyper‐Raman spectra of several small systems have been simulated at the time‐dependent density functional theory level of approximation and compared with their time‐dependent Hartree–Fock analogues to address the effects of electron correlation. A numerical finite distortion scheme has been used to evaluate the first order‐derivative of the dynamic first hyperpolarizability with respect to vibrational normal mode coordinates. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states
Authors: Pitarch‐Ruiz J. , Calzado C. J. , Evangelisti S. , Maynau D. 
Published: September 2005

AbstractA description of some excited states in conjugated systems based on the use of local orbitals was recently reported. A reduced active space has been used to describe the n→π* excitation in polyenals and the π→π* excitation in polyenes. In the present work, we report the strategy for reducing the space of determinants generated in configuration interaction (CI) calculations on the same type of systems. The approach is based on the fact that the rest of the inactive and virtual orbitals remain local. This opens the possibility of freezing those local orbitals distant from the region where the overlap between these orbitals and the active ones is small. The results show that it is possible to reach vertical excitation energies with no more than 0.1 eV error, dealing with only 5% of the total CI space. We focus the discussion principally on CAS‐SDCI calculations that would be impracticable if the present reduction were not applied, such as those describing the interaction between a sodium atom and the C60 fullerene. This new strategy is completely general and could be considered as an extremely useful tool to handle large systems with high‐level correlated methods. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Evaluation of electric field within pores of aluminophosphate sieves
Authors: Larin A. V. , Hansenne C. , Trubnikov D. N. , Vercauteren D. P. 
Published: September 2005

AbstractA new way to evaluate the electric field (EF) based on the propagation of multipole moments distributed over atomic sites is illustrated for arbitrary aluminophosphate (ALPO) sieves of ratio Al/P = 1. The atomic multipole moments (AMMs) are evaluated for all crystallographic independent atomic types of 10 ALPO structures within the scheme developed by Saunders and colleagues, considering the electron density computed with the CRYSTAL 98 code at the periodic density functional theory (PDFT) level and different basis sets. In two steps, the method uses the calculated AMMs to calibrate several approximate dependences and permits construction of molecular charge distributions for any sieve. First, atomic charges are evaluated via fitted analytical expressions versus the atomic geometries of the framework. Second, high AMMs up to hexadecapole are approximated for all atomic positions, using a cumulative coordinate scheme. Differences between calculated and approximated EF values within the porous space available for adsorbed molecules are discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
SCC‐DFTB energy barriers for single and double proton transfer processes in the model molecular systems malonaldehyde and porphycene
Authors: Walewski Ł. , Krachtus D. , Fischer S. , Smith J. C. , Bała P. , Lesyng B. 
Published: September 2005

AbstractSelf‐consistent charge–density functional tight‐binding SCC‐DFTB is a computationally efficient method applicable to large (bio)molecular systems in which (bio)chemical reactions may occur. Among these reactions are proton transfer processes. This method, along with more advanced ab initio techniques, is applied in this study to compute intramolecular barriers for single and double proton transfer processes in the model systems, malonaldehyde and porphycene, respectively. SCC‐DFTB is compared with experimental data and higher‐level ab initio calculations. For malonaldehyde, the SCC‐DFTB barrier height is 3.1 kcal/mol in vacuo and 4.2 kcal/mol in water solution. In the case of porphycene, the minimum energy pathways for double intramolecular proton transfer were determined using the conjugate peak refinement (CPR) method. Six isomers of porphycene were ordered according to energy. The only energetically allowed pathway was found to connect two symmetrical trans states via an unstable cis‐A isomer. The SCC‐DFTB barrier heights are 11.1 kcal/mol for the trans‐cis‐A process, and 7.4 kcal/mol for the reverse cis‐A‐trans one with the energy difference of 3.7 kcal/mol between the trans‐ and cis‐A states. The method provides satisfactory energy results when compared with reference ab initio and experimental data. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Molecular mechanisms of neuronal apoptosis in chronic inflammatory CNS diseases
Authors: Diem Ricarda , Sättler Muriel B. , Maier Katharina , Bähr Mathias 
Published: September 2005

AbstractIn the adult CNS, apoptosis of neuronal populations contributes to manifestation of clinical symptoms during several neurodegenerative disorders. In multiple sclerosis (MS), an inflammatory demyelinating CNS disease, neurodegeneration has long been thought to occur secondary and late during clinical course. However, in the last years, post‐mortem studies of human brain tissue as well as data from animal models have shown that apoptosis of neurons reaches a significant extent already in the early stages of the disease. As neurodegeneration in MS correlates with permanent neurological deficits in patients, understanding the mechanisms would be an important pre‐condition for designing appropriate neuroprotective therapies. This review article gives an overview about current data concerning features and molecular mechanisms of neuronal apoptosis in chronic inflammatory autoimmune CNS diseases. Furthermore, possible implications for the development of neuroprotective therapies are discussed.
Caspases and proliferation
Authors: Falk Markus , Paulsen Maren , Adam‐Klages Sabine 
Published: September 2005

AbstractCysteine‐proteases belonging to the family of caspases have been described as central executioners of apoptotic signals. The relevance of apoptosis in T cell homeostasis is primarily defined by the necessity to quickly and efficiently eliminate effector T lymphocytes subsequent to clonal expansion and differentiation. This process is executed through the activation of caspases. Apoptosis can be initiated by interaction of the death receptor Fas with its ligand, triggering a signaling cascade comprising Fas‐associated death domain protein (FADD), caspase‐8 and caspase‐3, culminating in cell death. Surprisingly, emerging evidence suggests a contribution of these molecules also in non‐apoptotic and even proliferative signals. The potentially dual role of caspases does not seem to be restricted to T cells but is observed in other cells of the hematopoietic lineage as well. A block of the FADD/caspase‐signaling pathway, either by inserting mutations or by using pharmacological inhibitors, not only leads to resistance of cells to apoptotic stimuli, but also negatively affects growth responses. Despite large research effort, the exact molecular mechanism how caspases mediate proliferation remains to be clarified. This review summarizes facts and hypotheses about potential junctions, coupling the opposing signals leading to death or proliferation and discusses, under which circumstances active caspases might confer to either pathway.
Towards a taxonomy of software change
Authors: Buckley Jim , Mens Tom , Zenger Matthias , Rashid Awais , Kniesel Günter 
Published: September 2005

AbstractPrevious taxonomies of software change have focused on the purpose of the change (i.e., the why) rather than the underlying mechanisms. This paper proposes a taxonomy of software change based on characterizing the mechanisms of change and the factors that influence these mechanisms. The ultimate goal of this taxonomy is to provide a framework that positions concrete tools, formalisms and methods within the domain of software evolution. Such a framework would considerably ease comparison between the various mechanisms of change. It would also allow practitioners to identify and evaluate the relevant tools, methods and formalisms for a particular change scenario. As an initial step towards this taxonomy, the paper presents a framework that can be used to characterize software change support tools and to identify the factors that impact on the use of these tools. The framework is evaluated by applying it to three different change support tools and by comparing these tools based on this analysis. Copyright © 2005 John Wiley & Sons, Ltd.
KERIS: evolving software with extensible modules
Authors: Zenger Matthias 
Published: September 2005

AbstractWe present the programming language KERIS, an extension of Java with explicit support for software evolution. KERIS introduces extensible modules as the basic building blocks for software. Modules are composed hierarchically, explicitly revealing the architecture of systems. A distinct feature of the module design is that modules do not get linked manually. Instead, the wiring of modules gets inferred. The module assembly and refinement mechanism of KERIS is not restricted to the unanticipated extensibility of atomic modules. It also allows extensions of already linked systems by replacing selected submodules with compatible versions without needing to re‐link the full system. Extensibility is type‐safe and non‐invasive, i.e., the extension of a module preserves the original version and does not require access to source code. Copyright © 2005 John Wiley & Sons, Ltd.
Component composition errors and update atomicity: static analysis
Authors: Adamek J. , Plasil F. 
Published: September 2005

AbstractDynamic evolution inherently involves dynamic update and the issue of its atomicity. We show how this issue can be addressed in a similar manner to a communication failure via an extension to behavior protocols. First, we discuss the problem of defining a composition operator for behavior protocols so as to be able to reflect communication failures. Classical architecture description languages (ADLs) supporting behavior description, such as Wright and TRACTA, use a CSP‐like parallel composition, which inherently yields only ‘successful traces’ ignoring non‐accepted communication attempts. We show that component composition can produce several different types of behavior errors: bad activity, no activity, and divergence. The key idea behind bad activity is that real programs typically have an asymmetry of roles during event exchange: the caller is considered to be the initiator of the call while the callee has only a passive role. This contrasts with most formal systems, which treat communication symmetrically. We propose a new composition operator, ‘consent’, which reflects these types of errors by producing erroneous traces. By using the consent operator it can be statically determined whether the atomicity of a dynamic update of a component is implicitly guaranteed by the behavior of its current environment. Copyright © 2005 John Wiley & Sons, Ltd.
introduction
Authors: hockx michel , strauss julia 
Published: September 2005

this collection offers a variety of perspectives on culture in contemporary china. we begin and end with pieces by jing wang and deborah davis on the production and consumption of culture in general, before moving on to three specific areas: visual culture, music and poetry. jing wang's opening piece on “bourgeois bohemians” (bobos) in china revolves around the all-important question of how taste is constructed and a multiplicity of lifestyles imagined. in china as elsewhere in the world, lifestyles are first imagined and transmitted through advertising. wang describes how marketing campaigns propagate idealized lifestyles to different segments of china's self identified urban middle class; notably the bohemian and the xin xin renlei. deborah davis focuses on the consumption end of culture, suggesting that for all the real resentments and worries engendered by growing income inequality and job insecurity, urbanites in shanghai experience consumer culture and the pursuit of individual taste and comfort in the home through shopping to be positive experiences, particularly when juxtaposed against the deprivations of the past. both wang and davis show that the production and consumption of culture are complex phenomena that go beyond mere market manipulation. there is substantial agency involved, from urbanites joyfully participating in redecoration of their flats to the ways in which niche segments of the urban middle class separate into different “tribes.”the braester, denton and finnane essays focus on different aspects of the production and consumption of visual culture: film, museums and fashion. braester suggests that one cannot sharply differentiate commercial film from art film on the basis of content or aesthetics, as directors previously known for making art films move into commercials, and both share similar sensibilities.
Selective labelling of diazepam‐insensitive GABAA receptors in vivo using [3H]Ro 15‐4513
Authors: Pym Luanda J , Cook Susan M , Rosahl Thomas , McKernan Ruth M , Atack John R 
Published: September 2005

Classical benzodiazepines (BZs), such as diazepam, bind to GABAA receptors containing α1, α2, α3 or α5 subunits that are therefore described as diazepam‐sensitive (DS) receptors. However, the corresponding binding site of GABAA receptors containing either an α4 or α6 subunit do not bind the classical BZs and are therefore diazepam‐insensitive (DIS) receptors; a difference attributable to a single amino acid (histidine in α1, α2, α3 and α5 subunits and arginine in α4 and α6).
Unlike classical BZs, the imidazobenzodiazepines Ro 15‐4513 and bretazenil bind to both DS and DIS populations of GABAA receptors. In the present study, an in vivo assay was developed using lorazepam to fully occupy DS receptors such that [3H]Ro 15‐4513 was then only able to bind to DIS receptors.
When dosed i.v., [3H]Ro 15‐4513 rapidly entered and was cleared from the brain, with approximately 70% of brain radioactivity being membrane‐bound. Essentially all membrane binding to DS+DIS receptors could be displaced by unlabelled Ro 15‐4513 or bretazenil, with respective ID50 values of 0.35 and 1.2 mg kg−1.
A dose of 30 mg kg−1 lorazepam was used to block all DS receptors in a [3H]Ro 15‐1788 in vivo binding assay. When predosed in a [3H]Ro 15‐4513 binding assay, lorazepam blocked [3H]Ro 15‐4513 binding to DS receptors, with the remaining binding to DIS receptors accounting for 5 and 23% of the total (DS plus DIS) receptors in the forebrain and cerebellum, respectively.
The in vivo binding of [3H]Ro 15‐4513 to DIS receptors in the presence of lorazepam was confirmed using α1H101R knock‐in mice, in which α1‐containing GABAA receptors are rendered diazepam insensitive by mutation of the histidine that confers diazepam sensitivity to arginine. In these mice, and in the presence of lorazepam, there was an increase of in vivo [3H]Ro 15‐4513 binding in the forebrain and cerebellum from 4 and 15% to 36 and 59% of the total (i.e. DS plus DIS) [3H]Ro 15‐4513 binding observed in the absence of lorazepam.

British Journal of Pharmacology (2005) 146, 817–825. doi:10.1038/sj.bjp.0706392