1,720,961 research outputs found
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method
No full textBoron-dipyrromethene (BODIPY) molecules form a class of fluorescent dyes known for their exceptional photoluminescence properties. Today, they are used extensively in various applications from fluorescent imaging to optoelectronics. The ease of altering the BODIPY core has allowed scientists to synthesize dozens of analogues by exploring chemical substitutions of various kinds or by increasing the length of conjugated groups. However, predicting the impact of any chemical change accurately is still a challenge, especially as most computational methods fail to describe correctly the photophysical properties of BODIPY derivatives. In this study, the recently developed coupled cluster method called "domain-based local pair natural orbital similarity transformed equation of motion-coupled cluster singles and doubles" (DLPNO-STEOM-CCSD) is employed to compute the lowest vertical excitation energies of more than 50 BODIPY molecules. The method performs remarkably well yielding an accuracy of about 0.06 eV compared to the experimental absorption maxima. We also provide an estimate to the error made by neglecting vibronic effects in the computed spectra. The dyes selected for investigation here span a large range of molecular sizes and chemical functionalities and are embedded in solvents with different polarities. We have also investigated if the method is able to correctly reproduce the impact of a single chemical modification on the absorption energy. To characterize the method in more specific terms, we have studied four large BODIPY analogues used in real-life applications due to their interesting chemical properties. These examples should illustrate the capacity of the DLPNO-STEOM-CCSD procedure to become a method of choice for the study of photophysical properties of medium to large organic compounds
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
No full textThe extensive research focusing on fluorescent organic dyes for bioimaging has made this in vivo method available for a diverse range of applications. One way to enhance this method is to tune the absorption and emission wavelengths of dyes to the near-infrared region where better light penetration and imaging resolution can be achieved. For this purpose, the well-known BODIPY dyes and their derivatives called aza-BODIPY have been the subject of extensive synthetic efforts. The interest in these systems stems from their excellent photophysical properties. Despite numerous studies, the rational design of near-infrared active dyes with desirable properties remains difficult. Here, we present a new wave function-based method for modeling excited states of large molecules, which has numerous theoretical advantages over the most commonly used electronic structure methods. This method is employed to suggest candidates for new dyes with the desired properties and to predict the absorption and fluorescence maxima and luminescence spectra of aza-BODIPY dyes with possible applications in fluorescence imaging
Redesigning donor-acceptor Stenhouse adduct photoswitches through a joint experimental and computational study
No full textMany studies have recently explored a new class of reversible photoswitching compounds named Donor-Acceptor Stenhouse Adducts (DASAs). Upon light irradiation, these systems evolve from a coloured open-chain to a colourless closed-ring form, while the thermal back-reaction occurs at room temperature. In order to fulfill the requirements for different applications, new molecules with specific properties need to be designed. For instance, shifting the activation wavelength towards the red part of the visible spectrum is of relevance to biological applications. By using accurate computational calculations, we have designed new DASAs and predicted some of their photophysical properties. Starting from well-studied donor and acceptor parts, we have shown that small chemical modifications can lead to substantial changes in both photophysical and photoswitching properties of the resulting DASAs. Furthermore, we have also analysed how these substitutions impact the electronic structure of the systems. Finally, some pertinent candidates have been successfully synthesized and their photoswitching properties have been characterized experimentally
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
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