1,720,977 research outputs found
Vibrational spectroscopic studies, HOMO-LUMO, conformational, atomic charge and MEP analyses of ethyl 2-(3-benzoylthioureido)-acetate based on DFT calculations
No full textWOS: 000375964800025The optimized parameters, vibrational frequencies, and corresponding vibrational assignments of ethyl 2-(3-benzoylthioureido)-acetate have been presented and its energetic values have been calculated by using Density Functional Theory. Different basis sets have been used with selected B3LYP theory. The comparisons of the findings show that B3LYP/6-311++G(d,p) level of theory is superior for both the highest occupied molecular orbitals - the lowest-lying unoccupied molecular orbitals gaps and the geometric parameters. With this theory conformational property was obtained with molecular energy profile of the title compound calculations with respect to selected degree of torsional freedom, which was varied from -180 degrees to +180 degrees in steps of 20. Besides the frequencies, frontier molecular orbitals, bond lengths, bond angles and dihedral angles are calculated using Density Functional Theory and Hartree-Fock methods. In addition, atomic charge and molecular electrostatic potential analysis of the title compound were performed at B3LYP/6-311++G(d,p) level of theory. Results are in well agreement with each other and the experimental data
First principles studies of hydrogen sulfide adsorption and dissociation on NiAl(110)-(2x2)
No full textWOS: 000326414700023The molecular and dissociative adsorption of H2S molecule on NiAl(110) surface is examined using density functional theory (DFT). We have considered the five possible adsorption sites given in Fig.1. We have found that the binding geometry depicted in Fig. 2(e) was energetically more favorable than the others. For the dissociative adsorption of H2S molecule on NiAl(110) phase, it is found that SH molecule is attached almost Ni-Ni site while H atom is located to the surface 2Ni-Al site, with adsorption energy -1.23 eV. The atomic key parameters of considered systems have been compared with theoretical and experimental values (in the gas phase). We have also calculated the reaction path and energy profiles for dissociation of both H2S into SH-H and SH into S-H on NiAl(110) surface, and it is found that the both reaction is exothermic
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
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
Author-wise bibliometric analysis based on entropy.
No full textAuthor-wise bibliometric analysis based on entropy.</p
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