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n-alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies RID A-1614-2009 RID E-4986-2010
No full textA preliminary study on the behaviour of molecular solutes at the interface of liquid water with other media is reported. The study is based on an extension of the polarizable continuum model (PCM) which gives solvation free energy as the difference between the quantum mechanically computed free energy of the molecule inserted in the medium and that of the isolated molecule. The PCM computational scheme is modified to take into account the position and orientation of the molecule with respect to the phase separation boundary. The energetic quantity object of this study is thus a position and orientation dependent free energy function. The other features of standard PCM, in particular the use of continuum solvent response functions, are maintained. The comparison with molecular dynamics simulations shows that this model gives reasonable results, also in the presence of a phase separation. The decomposition of the free energy values along the best energetic passage from one phase to another shows that the minimum and the maximum present in the free energy profile mainly depend on non-electrostatic dispersion and steric terms
Quantum-Mechanical Continuum Solvation Study of the Polarizability of Halides at the Water/Air Interface
No full textQuantum-mechanical continuum solvation study of the polarization of halides at the air/water interface
No full textn-alkyl alcohols at the water/vapor and the water/benzene interfaces: a study on phase trasfer energies
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Going Beyond Counting First Authors in Author Co-citation Analysis
Get PDFThe 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
Get PDF“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
Get PDFWe 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
A combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement?
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