bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular Crystals Under High Pressure: Theoretical and Experimental Investigations of the Solid–Solid Phase Transitions in [Co2(CO)6(XPh3)2] (X=P, As)
Authors: Casati Nicola , Macchi Piero , Sironi Angelo 
Published: March 2009

AbstractUnder pressure: The changes occurring in [Co2(CO)6(XPh3)2] species at high pressure and low temperature have been investigated by experimental X‐ray diffraction and ab initio periodic calculations. The transformation of the carbonyl conformation (from staggered to eclipsed; see figure) and the compression/expansion of the CoCo bond have been carefully analysed.magnified imageAn accurate analysis of the solid‐state structural transformations occurring in species of the general formula [Co2(CO)6(XPh3)2] (X=P, As) by experimental X‐ray diffraction under non‐ambient conditions (on variation of pressure or temperature) and by ab initio theoretical modelling is presented. After a crystal‐to‐crystal phase transition, the conformation of carbonyl ligands about the CoCo bond changes from staggered to (almost) eclipsed. The analysis of high‐pressure and low‐temperature structures sheds light on the peculiar behaviour of the metalmetal bond, the most flexible in the molecule, which is initially compressed, then elongated due to increased intra‐carbonyl repulsion and eventually compressed again. Theoretical calculations in the solid state allow the thermodynamic quantities of the transformation to be computed and prediction of the distortions produced by the external stress. The change in molecular symmetry is induced by the increase in the high internal energy associated with the staggered carbonyl conformation, which does not allow efficient packing if the crystalline volume is reduced. The eclipsed conformer, though much less stable in isolation, guarantees better entanglement between molecules.
Pharmacological Promiscuity: Dependence on Compound Properties and Target Specificity in a Set of Recent Roche Compounds
Authors: Peters Jens‐Uwe , Schnider Patrick , Mattei Patrizio , Kansy Manfred 
Published: March 2009

AbstractWhat parameters determine promiscuity? A compound's potential for promiscuity (pharmacological activity at multiple targets) may be influenced by molecular parameters such as ionization state, lipophilicity, and molecular weight. In an analysis of recent Roche compounds we found that a positive charge is an important determinant for potential promiscuity; aminergic activity was found to be the main reason for overt promiscuity.magnified imageThe term “pharmacological promiscuity” describes a compound's pharmacological activity at multiple targets. Pharmacological promiscuity is undesired in typical drug discovery projects, which focus on the “one drug–one target” paradigm. Off‐target activity can lead to adverse drug reactions, or can obscure pharmacodynamic effects in animal models. Therefore, advanced lead compounds, pharmacological tool compounds, and drug candidates are usually screened against panels of safety‐relevant targets to detect unwanted pharmacological activities. To identify determinants of pharmacological promiscuity, we compared the panel screening outcomes of 213 recent Roche compounds with their molecular properties. Pronounced promiscuity was not observed below a threshold Clog P value of 2. For basic compounds, the propensity for weak off‐target activity was found to increase with calculated basicities, whereas the potential for strong off‐target activity depends more qualitatively on the presence of a positive charge at physiological pH. Compounds originating from projects with an aminergic receptor or transporter as a therapeutic target are particularly prone to promiscuity; the promiscuity of such compounds is mainly caused by their activity at other aminergic targets in the screening panel.
Integral transform solution of the Navier–Stokes equations in full cylindrical regions with streamfunction formulation
Authors: Silva C. A. M. , Macêdo E. N. , Quaresma J. N. N. , Pereira L. M. , Cotta R. M. 
Published: March 2009

AbstractA hybrid numerical–analytical solution based on the generalized integral transform technique is proposed to handle the two‐dimensional Navier–Stokes equations in cylindrical coordinates, expressed in terms of the streamfunction‐only formulation. The proposed methodology is illustrated in solving steady‐state incompressible laminar flow of Newtonian fluids in the developing region of a circular tube. The flow modeling also considers two limiting inlet conditions, namely, uniform velocity profile representing a parallel flow, and zero vorticity that characterizes irrotational inlet flow. The integral transform analysis for such a full cylindrical region brings up singularities at the channel centerline, and, as previously described in a work dealing with the boundary‐layer formulation, a way to alleviate this difficulty is to adopt a recently introduced fourth‐order eigenvalue problem as the basis for the eigenfunction expansion. A thorough convergence analysis of the proposed expansion is then undertaken, for different values of Reynolds number, and a set of reference results for the velocity distributions and friction factors are then presented in tabular and graphical forms. Copyright © 2009 John Wiley & Sons, Ltd.
Effective elastic parameters of the periodic fibrous composites with random fibers according to the perturbation approach with response function
Authors: Kamiński Marcin 
Published: March 2009

AbstractThe main issue that is addressed in this paper is the application of the probabilistic homogenization method to periodic composites with random geometrical parameters. It is possible: thanks to the perturbation method based on Taylor expansion technique combined with numerical determination of the response function relating the effective parameters with the random input parameter. The whole computational procedure is build on the plane strain analysis of the finite element method performing the homogenization procedure according to the effective modules method (program MCCEFF); the symbolic computations system MAPLE is employed for the stochastic perturbation analysis. Probabilistic moments are determined on the basis of partial derivatives for the homogenized elasticity tensor calculated using symbolically determined response function method with respect to the fiber radius. The numerical methodology worked out may be further successively applied not only in the context of homogenization method but also to extent of various discrete computational techniques such as boundary/finite element, finite differences or finite volume methods and the various meshless strategies, also for the structural sensitivity analysis. Copyright © 2009 John Wiley & Sons, Ltd.
Spectroscopy and Defect Identification for Fluorinated Carbon Nanotubes
Authors: Bittencourt Carla , Van Lier Gregory , Ke Xiaoxing , Suarez‐Martinez Irene , Felten Alexandre , Ghijsen Jacques , Van Tendeloo Gustaaf , Ewels Christopher P. 
Published: March 2009

AbstractFinely tuned: Carbon nanotubes are exposed to a CF4 radio‐frequency plasma (see picture). High‐resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time.magnified imageMulti‐wall carbon nanotubes (MWCNTs) were exposed to a CF4 radio‐frequency (rf) plasma. High‐resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time. Evaporation of gold onto MWCNTs is used to mark active site formation. High‐resolution transmission electron microscopy coupled with density functional theory (DFT) modelling is used to characterise the surface defects formed, indicating that the plasma treatment does not etch the tube surface. We suggest that this combination of theory and microscopy of thermally evaporated gold atoms onto the CNT surface may be a powerful approach to characterise both surface defect density as well as defect type.
Polymeric Coatings Deposited From an Aerosol‐Assisted Non‐thermal Plasma Jet
Authors: O'Neill Liam , O'Sullivan Caroline 
Published: March 2009

AbstractBy combining a non‐equilibrium, atmospheric pressure, plasma jet with an aerosol delivery system, it is possible to deposit polymeric coatings onto three‐dimensional substrates. In this study, the effects of varying process parameters on the deposition of a fluorocarbon precursor, using this system, are investigated. A statistically designed experiment is undertaken to probe the factors altering the deposition properties. It is shown that highly functional coatings can be deposited with minimal fragmentation of the precursor monomer. Both the plasma power and distance from the plasma to the substrate are factors which significantly affect the deposition rate and chemistry of the coatings.
ALD of YF3 Thin Films from TiF4 and Y(thd)3 Precursors
Authors: Pilvi Tero , Puukilainen Esa , Munnik Frans , Leskelä Markku , Ritala Mikko 
Published: March 2009

AbstractYttrium fluoride (YF3) is a dielectric material with good light transmittance between the ultraviolet (UV) and infrared (IR) range of wavelengths. In this paper we introduce the first use of the atomic layer deposition (ALD) of YF3 thin films. The films are grown at 175–325 °C. Y(thd)3 (thd = 2,2,6,6‐tetramethyl‐3,5‐heptanedionato) is used as a cation source and TiF4 as a fluorine precursor. YF3 film growth characteristics, together with structural, optical, and electrical properties, are studied. Various methods, such as spectrophotometry, X‐ray diffractometry (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), and elastic recoil detection analysis (ERDA) are applied to characterize the films. Electrical properties are analyzed from Al/YF3/indium‐tin‐oxide capacitor structures at room temperature. The growth rates of the films are between 1.1 and 1.7 Å per cycle. The films grown below 225 °C are amorphous, otherwise they are polycrystalline. The impurities detected in the YF3 film are H, C, O, and Ti. The amount of all of these tends to decrease with increasing deposition temperature, and is only 3.0 at.‐% at 325 °C. Permittivities of the films are around 6. The refractive indices are 1.51–1.59 (at λ = 580 nm), and high light transmittance is achieved from the UV to IR regions with the sample grown at 300 °C.
Analyses of TGF‐β1‐inducible Ig germ‐line γ2b promoter activity: Involvement of Smads and NF‐κB
Authors: Seo Goo‐Young , Park Seok‐Rae , Kim Pyeung‐Hyeun 
Published: March 2009

AbstractTGF‐β1 directs class switch recombination to IgG2b as well as IgA. We have shown that Smad3/4, Runx3, and p300 mediate TGF‐β1‐induced germ‐line (GL) γ2b transcription and that there is a potential Smad‐binding element (SBE, CAGAC, −38/−34) and Runx‐binding element (TGTGGGT, +41/+47) in the promoter region. Here, we have characterized more putative transcription factor‐binding elements in the promoter. Site‐directed mutagenesis revealed that two more putative SBE (GTCTG, −67/−63 and +38/+42) are relevant to TGF‐β1‐induced GLγ2b promoter activity, a finding that was confirmed by EMSA. However, neither overexpression of Ets (i.e.Elf‐1, Fli‐1, or Pu.1) nor a mutation deleting a putative Ets‐binding element (CAGGAA, −4/+2) affected basal or TGF‐β1‐induced promoter activity. On the other hand, NF‐κB repressed promoter activity without direct binding to two putative NF‐κB‐binding elements (GGACTCCCC, −63/−55; GGGCCTTTCC,+237/+246). Instead, NF‐κB overexpression increased the expression of Smad7 transcripts. Moreover, p300 overexpression failed to rescue the inhibitory effect of NF‐κB on GLγ2b promoter activity. These results indicate that there are multiple SBE relevant to GLγ2b promoter activity and that NF‐κB acts in cooperation with p300 to downregulate promoter activity through increasing the gene expression of inhibitory Smad7.
Increased detection of proliferating, polyfunctional, HIV‐1‐specific T cells in DNA‐modified vaccinia virus Ankara‐vaccinated human volunteers by cultured IFN‐γ ELISPOT assay
Authors: Winstone Nicola , Guimarães‐Walker Ana , Roberts Joanna , Brown Denise , Loach Vanessa , Goonetilleke Nilu , Hanke Tomáš , McMichael Andrew J. 
Published: March 2009

AbstractInduction of a long‐term immunological memory, which can expand and defend the host upon pathogen encounter, is the “holy grail” of vaccinology. Here, using a sensitive cultured IFN‐γ ELISPOT assay, we show that 50% (15 out of 30) of healthy, HIV‐1/2‐uninfected volunteers who received pTHr.HIVA DNA prime‐modified vaccinia virus Ankara. HIVA boost vaccine regimen 1 to 3 1/2 years ago had detectable HIV‐1‐specific T‐cell responses. These T cells, predominantly of the CD4+ subtype, could proliferate and produce multiple cytokines in response to in vitro peptide stimulation. Peptide mapping studies showed that the vaccine‐induced CD4+ T cells were mostly directed toward epitopes targeted in HIV‐1‐infected individuals. In addition, we used the same assay to re‐evaluate 51 volunteers from past vaccine trial IAVI‐006 and corrected the previously reported 10% of vaccine responders to 50%. Thus, we confirmed that cultured assays are a valuable tool for studying T‐cell memory. These results are discussed in the context of the current state‐of‐affairs of the HIV‐1 vaccine field.
A Facile Synthesis of Both Enantiomers of 6‐Acetoxy‐5‐hexadecanolide, a Major Component of Mosquito Oviposition Attractant Pheromones
Authors: Singh Surendra , Guiry Patrick J. 
Published: March 2009

AbstractThe stereoselective synthesis of (–)‐(5R,6S)‐erythro‐6‐acetoxy‐5‐hexadecanolide, the major component of a mosquito oviposition attractant pheromone, and its enantiomer are reported. The synthesis was completed over seven steps in 28 % overall yield by using Sharpless asymmetric epoxidation and ZrCl4‐catalyzed cyclic acetal formation as the key steps. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Synthesis of an Inherently Chiral Calix[4]arene Amino Acid and Its Derivatives: Their Application to Asymmetric Reactions as Organocatalysts
Authors: Shirakawa Seiji , Shimizu Shoichi 
Published: March 2009

AbstractThe synthesis of an inherently chiral calix[4]arene amino acid as a chiral building block has been achieved in order for subsequent transformation to various types of inherently chiral calix[4]arenes. The optically pure, inherently chiral calix[4]arene amino acids were prepared by the separation of a diastereomeric mixture of calix[4]arene amino acid derivatives bearing a (R)‐BINOL moiety. The separated optically pure calix[4]arene amino acid derivatives with a (R)‐BINOL moiety were easily transformed to novel inherently chiral calix[4]arenes containing an amino alcohol structure or a quaternary ammonium moiety. These optically pure chiral calix[4]arenes were applied to asymmetric reactions as organocatalysts.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Investigation of the sliding behavior between steel and mortar for seismic applications in structures
Authors: McCormick Jason , Nagae Takuya , Ikenaga Masahiro , Zhang Peng‐Cheng , Katsuo Mika , Nakashima Masayoshi 
Published: March 2009

AbstractThe friction developed between a steel base plate and a mortar base contributes shear resistance to the building system during a seismic event. In order to investigate the possible sliding behavior between the base plate and the mortar, a shake table study is undertaken using a large rigid mass supported by steel contact elements which rest on mortar surfaces connected to the shake table. Horizontal input accelerations are considered at various magnitudes and frequencies. The results provide a constant friction coefficient during sliding with an average value of approximately 0.78. A theoretical formulation of the friction behavior is also undertaken. The theoretical equations show that the sliding behavior is dependent on the ratio of the friction force to the input force. The addition of vertical accelerations to the system further complicates the sliding behavior as a result of the varying normal force. This results in a variable friction resistance which is a function of the amplitude, phase, and frequency of the horizontal and vertical input motions. In general, this study showed a consistent and reliable sliding behavior between steel and mortar. Copyright © 2009 John Wiley & Sons, Ltd.
Eating concerns and media influences in an Irish adolescent context
Authors: McNicholas Fiona , Lydon Alma , Lennon Ruth , Dooley Barbara 
Published: March 2009

AbstractObjectiveEPICA is the first large‐scale Irish study of a school‐going population examining the impact of media influences on eating attitudes.MethodStudents were screened using the EAT‐26, EDI‐III and a study‐specific questionnaire. A sub‐sample of parents' views was included.ResultsThree thousand and thirty‐one students (mean age 14.74) and 56 parents enrolled. The majority (71.4%) of adolescents felt adversely affected by media portrayal of body weight and shape, with more than a quarter (25.6%) believing it to be ‘far too thin’. A significant correlation between media impact and high EAT scores (χ2 = 450.78, df = 2, p < 0.05) and EDI‐III scores (χ2 = 387.51, df = 4, p < 0.05) was demonstrated. Parents also view media portrayal as too thin (94.7%), less than half are adversely affected by it (49.2%) but the majority (71.9%) believe their children to be.ConclusionMedia portrayal of body weight and shape is correlated with eating psychopathology and may affect adolescents more than adults. School psycho‐educational programmes and media policies are urgently needed to minimise any detrimental effect. Copyright © 2009 John Wiley & Sons, Ltd and Eating Disorders Association.
A perspective on managing evaluation
Authors: Baizerman Michael , Compton Donald W. 
Published: March 2009

AbstractManaging evaluation studies, evaluators and other workers, and evaluation units is an omnipresent but almost invisible practice little studied and written about. The authors ask whether this should change and how. It is necessary to illuminate this practice before deciding, making distinctions among management, manager, and managing, the first a view from the 20th floor, the second from the 10th to fifth floors, and the last on the ground floor of everyday life. Conceptual and practical definitions drawn from practice and literature emphasize the routine, mundane nature of the work. Needed are research, analysis, and reflection on managing expertise, with a focus on the importance of expertise in evaluation research and in managing. © Wiley Periodicals, Inc.
What did we learn from the case studies about managing evaluation?
Authors: Baizerman Michael , Compton Donald W. 
Published: March 2009

AbstractCase studies about managing evaluation are examined for perspectives on expertise in managing evaluation. There are lessons on a geography of managing, managing as organizational work, the notions of “competency” and “expertise,” and managing evaluation as professional work. Dreyfus and Dreyfus (2004) offer a framework for an introductory discussion of the essentials of expertise, as does Ryle's distinction (1949) between “knowing that” (about) and “knowing how” (to). © Wiley Periodicals, Inc.
Individual voluntary arrangements: A ‘fresh start’ for salaried consumer debtors in England and Wales
Authors: Walters Adrian 
Published: March 2009

AbstractSince the mid‐1990s the number of consumer insolvencies in England and Wales has grown exponentially. The UK's Insolvency Act 1986 offers two formal responses to personal insolvency: bankruptcy and individual voluntary arrangements (‘IVAs’). While consumers have used both these debt relief mechanisms in increasing numbers in recent years, IVAs—regulated agreements between debtors and creditors facilitated by a licensed insolvency practitioner, usually taking the form of a 5‐year payment plan—grew faster than bankruptcies between 2003 and 2006. However, the level of new IVA approvals fell back in 2007 and the first half of 2008. This article charts the transformation of the IVA from a bankruptcy alternative originally designed for insolvent traders and professionals into a tool of consumer debt relief. It then seeks to explain both the stellar rise in IVA usage among consumer debtors and the subsequent stalling of IVA growth. The rise of consumer IVAs can be attributed largely to supply side changes in the market for debt resolution—in particular the emergence of volume providers commonly referred to as ‘IVA factories’—while a sustained backlash against the procedure and the providers instigated by institutional creditors demanding higher recoveries accounts for the subsequent decline in approvals. The article concludes by considering the near‐term prospects for consumer IVAs within the context of the increasingly complex UK debt resolution market. Copyright © 2009 John Wiley & Sons, Ltd.
Thrombolytic therapy for venous thromboembolism: Current clinical practice
Authors: Stashenko Gregg J. , Hargett Charles W. , Tapson Victor F. 
Published: March 2009

AbstractBACKGROUND:Venous thromboembolism (VTE) is a life‐threatening condition for which thrombolytic therapy may be beneficial. The appropriate setting for the use of thrombolytic therapy remains controversial. More than 10 years ago we described the case‐based practice patterns for the use of thrombolytics in VTE, and now, in the context of recent studies and guidelines, we sought to reevaluate the use of thrombolytics and to determine whether beliefs have changed.METHODS:Active pulmonologists in 11 southeastern states were selected to complete a web‐based questionnaire that included background questions and hypothetical case scenarios involving VTE and potential treatment with thrombolytics.RESULTS:Eighty‐one physicians completed the survey and 84% reported using thrombolytic therapy for VTE within the last 2 years. In the absence of absolute contraindications, 99% of respondents would strongly consider using systemic thrombolytic therapy for massive pulmonary embolism (PE) with hypotension, 83% would strongly consider thrombolysis for a large PE with severe hypoxemia, and 62% would strongly consider thrombolysis for PE with echocardiographic evidence of right ventricular dysfunction. In a patient with massive PE and hypotension with certain contraindications, 91% of respondents would still strongly consider thrombolysis.CONCLUSIONS:Most practicing pulmonologists would strongly consider administering thrombolytic therapy for massive PE with hypotension or hypoxemia, and a majority favor thrombolysis for PE in the setting of echocardiographic evidence of right heart dysfunction. Despite the evolving data and guidelines for the management of VTE, our findings are similar to prior survey results, emphasizing the need for further physician education and future randomized trials to clarify the therapy for this potentially deadly condition. Journal of Hospital Medicine 2009;4:313–316. © 2009 Society of Hospital Medicine.