1,721,137 research outputs found
Comparative Analysis of Electron‐Density and Electron‐Localization Function for Dinuclear Manganese Complexes with Bridging Boron‐ and Carbon‐Centered Ligands
No full textBonding in borylene-, carbene-, and vinylidene-bridged dinuclear manganese complexes [MnCP(CO)(2)](2)X (X = B-tBu, B = NMe(2), CH(2), C = CH(2)) has been compared by analyses based on quantum theory of atoms in molecules (QTAIM), on the electron-localization function (ELF). and by natural-population analysis. All of the density functional theory based analyses agree on the absence of a significant direct Mn-Mn bond in these complexes and confirm a dominance of delocalized bonding via the bridging ligand. Interestingly, however, the topology of both charge density and ELF related to the Mn-bridge-Mn bonding depend qualitatively oil the chosen density functional (except for the methylene-bridged complex, which exhibits only one three-center-bonding attractor both in -del(2)rho and in ELF). While gradient-corrected functionals provide a picture with localized two-center X-Mn bonding, increasing exact-exchange admixture in hybrid functionals concentrates charge below the bridging atom and suggests a three-center bonding situation. For example,, the bridging boron ligands may be described either as substituted boranes (e.g., at BLYP or BP86 levels) or as true bridging borylenes (c. g., at BHLYP level). This dependence on the theoretical level appears to derive from a bifurcation between two different bonding situations and is discussed in terms of charge transfer between X and Mn, and in the context of self-interaction errors exhibited by popular functionals.DFG [1178
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
Ready-to-use data for two large NMR chemical shift benchmarks (NS372 and TM70)
No full textThis directory contains the input structures (in Cartesian coordinates) and molecular charges for the molecules contained in the NS372 main-group NMR shielding/shift benchmark (An extended benchmark set of main-group nuclear shielding constants and its use to evaluate DFT methods C. J. Schattenberg, M. Kaupp J. Chem. Theory Comput. 2021, 17, 7602-7621. DOI: 10.1021/acs.jctc.1c00919) and for the TM70 benchmark set of 3d transition-metal NMR shifts (Systematic evaluation of modern density functional methods for the computation of NMR shifts of 3d transition-metal nuclei C. J. Schattenberg, M. Lehmann, M. Bühl, M. Kaupp J. Chem. Theory Comput. 2022, 18, 273-292. DOI: 10.1021/acs.jctc.1c00964.).
With these structures and charges, researchers can set up their own benchmarking of quantum-chemical methods with their code and methods of choice.DFG, 387284271, SFB 1349, Charakterisierung Fluor-Spezifischer Wechselwirkungen in der Gasphase (C03
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
Metal–Metal Distances at the Limit: Cr–Cr 1.73 Å – the Importance of the Ligand and its Fine Tuning
No full textThe synthesis and structure of a homobimetallic chromium complex is reported. The ligand used to stabilise the quintuply bonded metals is a sterically fine-tuned guanidinate. A chromium-chromium bond length of 1.7293(12) angstrom was observed. It is the shortest metal-metal distance reported for a stable compound yet
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