952 resultados para Tillotson, Van Walter
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"This reprint is limited to 275 small-paper and 75 large-paper copies."
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A slit nozzle supersonic expansion containing C2H2 (246 sccm) and N2O (355 sccm) seeded into Ar (1260 sccm) is investigated using CW cavity ring-down spectroscopy, in the 1.5 μm range. The C2H2-N2O van der Waals complex is observed around the 2CH acetylenic band. Despite strong perturbations, 117 b-type lines are assigned. Their combined fit with published microwave data leads to new upper state and improved lower state rotational constants. The Lorentzian width of the assigned line profiles sets the mean lifetime to 1.6 ns. The rotational temperature is estimated to be 15 K from the comparison between observed and simulated spectra. © 2008 Elsevier B.V. All rights reserved.
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info:eu-repo/semantics/nonPublished
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Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions, traditional DFT approaches with local exchange-correlation functionals suffer from a poor description of non-bonding van der Waals (vdW) interactions. We examine here the contribution of vdW forces to the interaction of small organic molecules (methane, methanol, formic acid and glycine) with the TiO2 (110) surface, based on DFT calculations with the optB88-vdW functional. The adsorption geometries and energies at different configurations were also obtained in the standard generalized gradient approximation (GGA-PBE) for comparison. We find that the optB88-vdW consistently gives shorter surface adsorbate-to-surface distances and slightly stronger interactions than PBE for the weak (physisorbed) modes of adsorption. In the case of strongly adsorbed (chemisorbed) molecules both functionals give similar results for the adsorption geometries, and also similar values of the relative energies between different chemisorption modes for each molecule. In particular both functionals predict that dissociative adsorption is more favourable than molecular adsorption for methanol, formic acid and glycine, in general agreement with experiment. The dissociation energies obtained from both functionals are also very similar, indicating that vdW interactions do not affect the thermodynamics of surface deprotonation. However, the optB88-vdW always predicts stronger adsorption than PBE. The comparison of the methanol adsorption energies with values obtained from a Redhead analysis of temperature programmed desorption data suggests that optB88-vdW significantly overestimates the adsorption strength, although we warn about the uncertainties involved in such comparisons.
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On cover : The Bible in art: The New Testament.
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Based on Gautier de Châtillon's Alexandreis.
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Mode of access: Internet.
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Divergence dating studies, which combine temporal data from the fossil record with branch length data from molecular phylogenetic trees, represent a rapidly expanding approach to understanding the history of life. National Evolutionary Synthesis Center hosted the first Fossil Calibrations Working Group (3–6 March, 2011, Durham, NC, USA), bringing together palaeontologists, molecular evolutionists and bioinformatics experts to present perspectives from disciplines that generate, model and use fossil calibration data. Presentations and discussions focused on channels for interdisciplinary collaboration, best practices for justifying, reporting and using fossil calibrations and roadblocks to synthesis of palaeontological and molecular data. Bioinformatics solutions were proposed, with the primary objective being a new database for vetted fossil calibrations with linkages to existing resources, targeted for a 2012 launch.
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Qualitative research methods are widely accepted in Information Systems and multiple approaches have been successfully used in IS qualitative studies over the years. These approaches include narrative analysis, discourse analysis, grounded theory, case study, ethnography and phenomenological analysis. Guided by critical, interpretive and positivist epistemologies (Myers 1997), qualitative methods are continuously growing in importance in our research community. In this special issue, we adopt Van Maanen's (1979: 520) definition of qualitative research as an umbrella term to cover an “array of interpretive techniques that can describe, decode, translate, and otherwise come to terms with the meaning, not the frequency, of certain more or less naturally occurring phenomena in the social world”. In the call for papers, we stated that the aim of the special issue was to provide a forum within which we can present and debate the significant number of issues, results and questions arising from the pluralistic approach to qualitative research in Information Systems. We recognise both the potential and the challenges that qualitative approaches offers for accessing the different layers and dimensions of a complex and constructed social reality (Orlikowski, 1993). The special issue is also a response to the need to showcase the current state of the art in IS qualitative research and highlight advances and issues encountered in the process of continuous learning that includes questions about its ontology, epistemological tenets, theoretical contributions and practical applications.