1,721,010 research outputs found
Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule
No full textWe present a description of the optical properties of a water-soluble BODIPY derivative in the gas phase and in water. Comparison with a hydrophobic BODIPY derivative with very similar structure but deprived of the hydrophilic groups, clarifies the effects of functionalization. The changes in solution are studied at different levels of modeling. In particular, we make use of Car–Parrinello molecular dynamics to take thermal motion into account, by generating a set of molecular configurations at about room temperature and embedding them in the polarizable continuum model (PCM) for the solvent. The theoretical scheme is that of time-dependent density functional theory which we apply using different approximations for the exchange-correlation functionals. Changes in the low-lying excitation spectrum (≈2.5–4.5 eV) of the solvated molecule in water relative to gas phase are shown to be due not only to the electrostatic interaction with the solvent but also to the thermal motion that induces a downward energy shift and broadening of the absorption lines. Addition of explicit water molecules to the PCM only affects spectral features at higher energies
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Variations on the Author
Full text link“Variations on the Author” discusses two of Eduardo Coutinho’s recent films (Um Dia na Vida, from 2010, and Últimas Conversas, posthumously released in 2015) and their contribution to the general question of documentary authorship. The director’s filmography is characterized by a consistent yet self-effacing form of authorial self-inscription: Coutinho often features as an interviewer that rather than express opinions propels discourses; an interviewer that is good at listening. This mode of self-inscription characterizes him as an author who is not expressive but who is nonetheless markedly present on the screen. In Um Dia na Vida, however, Coutinho is completely absent form the image, while Últimas Conversas, on the contrary, includes a confessional prologue that moves the director from the margins to the center of his films. This article examines the ways in which these works stand out in the filmography of a director who offers new insights into the notion of cinematic authorship
Appropriate Similarity Measures for Author Cocitation Analysis
Full text linkWe provide a number of new insights into the methodological discussion about author cocitation analysis. We first argue that the use of the Pearson correlation for measuring the similarity between authors’ cocitation profiles is not very satisfactory. We then discuss what kind of similarity measures may be used as an alternative to the Pearson correlation. We consider three similarity measures in particular. One is the well-known cosine. The other two similarity measures have not been used before in the bibliometric literature. Finally, we show by means of an example that our findings have a high practical relevance.information science;Pearson correlation;cosine;similarity measure;author cocitation analysis
Carbon Nanotubes : Adsorption, Point Defects and Structural Deformation from Quantum and Classical Simulations
Full text linkThis thesis studies carbon nanotubes using state-of-the-art computational methods. Using large-scale quantum-mechanical calculations, based on density-functional-theory, we investigate several important aspects of the physics and chemistry of single-walled-nanotubes. The focus is on the effect of defects, namely adparticles and vacancies, on the structural, electronic and dynmical properties of the nanotubes. We also present preliminary results of simulations exploring a possible route for the formation of SWNTs from graphene nanoflakes. Adparticles include atomic hydrogen, oxygen, sulfur at different concentrations as well as nitrogen--oxides. Chemisorption of hydrogen as well as oxygen and isoelectronic species results in the formation of clusters on the sidewall, with characteristic structures corresponding to characteristic signatures in the electronic spectra. Especially in the case of oxygen, we find that relatively high energy barriers separate different structures: this shows that not only thermodynamically favored configurations are relevant for the understanding of oxygen chemisorption but the presence of traps cannot be neglected. The fingerpint of these traps is confirmed by scanning-tunneling spectroscopy. Trends with size and chirality of the nanotubes and oxygen coverage are studied in detail and also explained in terms of simple chemical descriptors. The importance of large-scale atomistic models is also emphasized to obtain convergent results and thus reliable predictions, and comparison is made of results we obtain using different gradient-corrected exchange-correlation functionals and in part with hybrid functionals. The study of nitrogen-oxides faces the difficulty to correctly represent physisorption, also with empirically corrected gradient-corrected exchange-correlation and hybrid functionals. Still our calculations of vibrational frequencies of different molecules on the sidewall, once compared with experiment, are able to distinguish the specific species observed in infrared spectra. Part of our work is centered on the comparison of widely used classical potentials (reactive force fields) with DFT results. Specifically we use them to study hydrogen and oxygen chemisorption, and especially examine the validity of several different force-fields for the description of the structure and energetics of single and double vacancies. In all cases, we find rather limited agreement with DFT results, showing the intrinsic difficulty to represent the subtle and intrinsic quantum effects governing the physico-chemical behavior of carbon nanotubes. Still, the wealth of results we have obtained might be useful for an improvement of these classical schemes for a specific application or other semi-classical models.CPNM
Dispelling the Myths Behind First-author Citation Counts
Full text linkWe conducted a full-scale evaluative citation analysis study of scholars in the XML research field to explore just how different from each other author rankings resulting from different citation counting methods actually are, and to demonstrate the capability of emerging data and tools on the Web in supporting more realistic citation counting methods. Our results contest some common arguments for the continued
use of first-author citation counts in the evaluation of scholars, such as high correlations between author rankings by first-author citation counts and other citation
counting methods, and high costs of using more realistic citation counting methods that are not well-supported by the ISI databases. It is argued that increasingly available digital full text research papers make it possible for citation analysis studies to go beyond what the ISI databases have directly supported and to employ more
sophisticated methods
koamabayili/VECTRON-author-checklist: VECTRON author checklist
No full textWe have done our best to complete the author checklist relating to the use of animals in the hut study. Note that the objective for the hut study was to evaluate the IRS treatment applications for residual efficacy against Anopheles mosquitoes, including the local An. coluzzii mosquito population. Cows were only used to attract mosquitoes into the huts and no tests were carried out directly on the cows. The author checklist is intended for use with studies where experiments are carried out on animals, which is why we have had such difficulty in completing this for the hut study, as many of the questions do not relate to how the cows were used
Dislocation Analysis Tool for Atomistic Simulations
No full textPrecise analysis and meaningful visualization of dislocation structures in molecular dynamics simulations are important steps toward physical insights. This chapter provides an introduction to the dislocation extraction algorithm (DXA), which is a computational method for identifying and quantifying dislocations in atomistic crystal models. It builds a bridge between the atomistic world of crystal defects and the discrete line picture of classical dislocation theory
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