Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

Singlet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Combinations of CCD0 with density functionals that recover specifically the dynamic correlation missing in the former have also been developed recently. Here, we assess the accuracy of CCD0 and CCD0+DFT (and variants of these using Brueckner orbitals) as compared to well-established quantum chemical methods for describing ground-state properties of singlet actinide molecules. The $f^0$ actinyl series (UO$_2^{2+}$, NpO$_2^{2+}$, PuO$_2^{2+}$), the isoelectronic NUN, and Thorium (ThO, ThO$^{2+}$) and Nobelium (NoO, NoO$_2$) oxides are studied.Comment: 8 page

Antioxidant activity and acute toxicity of Neoglaziovia variegata (Bromeliaceae)

Antioxidant activities of Neoglaziovia variegata were evaluated by using 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging and β-carotene-linoleic acid bleaching and was compared with ascorbic acid, butylated hydroxyanisole (BHA) and butylated hydroxytoluene (BHT). The total phenolics content of the extracts was determined by the Folin-Ciocalteu method. Total flavonoid was also determined. The most significant total phenolic content was of 543.50 ± 9.38 mg of gallic acid equivalent/g for ethyl acetate extract (AcOEt), which presented the best antioxidant activity (IC50 5.08 ± 0.20 μg/ml) for DPPH scavenging. The acute toxicity of Nv-EtOH was performed 2.0 g/kg intraperitoneally and 5.0 g/kg orally in mice. No mortality and no toxicity signs were observed, indicating low toxicity of the extract. Blood was removed after 14 days for laboratory analysis of hematological and biochemical parameters. Alterations of aspartate aminotransferase (AST) and creatinine were observed. The data obtained showed that the doses induced microscopic alterations in the liver and kidney. In conclusion, the Nv-EtOH can be considered of low toxicity.Keywords: Antioxidant activity, acute toxicity, Neoglaziovia variegata, Bromeliacea

Back to the past: the individual and its role in creativity in organisations

O objetivo deste texto é realçar o papel do indivíduo na criatividade nas organizações. Esse papel tem sido estranhamente remetido para um plano secundário, à medida que as modernas visões da criatividade a definem, sobretudo, com relação ao contexto em que ocorre. De fato, na perspectiva atual, a criatividade não pode ser entendida sem se considerarem os contextos funcional, relacional e organizacional nos quais está inserido o trabalhador. Tais são as considerações da maior parte dos autores que escreve sobre o tópico, como sejam Amabile (1996), Csikszentmihalyi (1996), ou, mais recentemente, Glăveanu (2010a, 2010b). Essa corrente dominante, com origem no interacionismo psico-social, tem ainda influenciado o desenvolvimento teórico de outros conceitos em psicologia, sociologia, e, na sequência, nas ciências sociais e humanas, e na gestão. Essa supremacia no que concerne a criatividade, tem conduzido os autores a olvidar o papel do indivíduo no processo e no resultado criativos, chegando a retirar-lhe a responsabilidade e o protagonismo pela geração e produção de ideias. Desse modo, no presente texto, recuperam-se os argumentos em favor da centralidade da pessoa na criatividade, defendendo-se que esta tem uma existência isolada de influências externas, e que, como tal, devem relembrar-se as bases individuais da criatividadeThe goal of the current text is to highlight the role of the individual in creativity in organisations. This role has been strangely disregarded in recent years, as modern accounts of creativity have been emphasising the idea that creativity is only defined in context. This main stream argues that creativity is a process that essentially occurs within a functional, relational, and organisational context in which workers are inserted. Key authors defending such a position include the likes of Amabile (1996), Csikszentmihalyi (1996), and, more recently, Glăveanu (2010a, 2010b). This is a vision rooted in the psychosocial interactionist perspective, which has also had a considerable impact in other areas in psychology, sociology, management and other social and human sciences. This supremacy, with regards to creativity, has led many to forget the role of the individual person in the creative process and output, removing their responsibility and protagonism for generating and producing ideas. Hence, the current text intends to bring back to discussion the individual bases of creativity, that people can have an existence isolated from external influences, further defending that the concept can and should be defined out of context, rather than in contextinfo:eu-repo/semantics/publishedVersio

Sexual transmission of American trypanosomiasis in humans : a new potential pandemic route for Chagas parasites

Background: the Trypanosoma cruzi infection endemic in Latin America has now spread to several countries across four continents; this endemic involves triatomine vector-free protists. We hypothesised that the sexual transmission of T. cruzi contributes to the ongoing spread of Chagas disease. Objectives: a short-term longitudinal study was conducted to evaluate this hypothesis. Methods: the study population comprised 109 subjects from four families, among whom 21 had been diagnosed with acute Chagas disease by direct parasitological analysis. Blood mononuclear cells and serum samples were obtained from each study subject once per year for three consecutive years. Enzyme-linked immunosorbent assay (ELISA) and indirect immunofluorescence serological examinations were used to detect specific T. cruzi antibodies. Polymerase chain reaction of T. cruzi DNA revealed 188-nucleotide bands, which hybridised to a specific radiolabelled probe and were confirmed by cloning and sequencing. Results: three independent assessments at different time points revealed T. cruzi nuclear DNA footprints in 76% (83/109) of the study population with active infection. In contrast, the ELISA and indirect immunofluorescence assays detected the T. cruzi antibody in 28.4% (31/109) of the study samples. Moreover, the semen from 82.6% (19/23) of subjects people revealed harboured the 188- bp base pair T. cruzi footprint. Interestingly, the ejaculates of nuclear DNA-positive Chagas patient transmitted the T. cruzi upon peritoneal injection or infusion in the vagina of mice, and amastigotes were detected in the skeletal muscle, myocardium, vas deferens, and uterine tube. Main conclusions: T. cruzi infections can be transmitted from females or males to naïve mates through intercourse, and progeny showed discrepancies between the ratios of nuclear DNA footprints and specific antibody that can be explained by the tolerance attained during early embryo growth. Additional studies are needed to develop drugs to eradicate the infections. Additionally, the importance of a vigorous education, information, and communication program to prevent sexually transmitted Chagas disease in humans cannot be underemphasised

Pervasive gaps in Amazonian ecological research

Biodiversity loss is one of the main challenges of our time,1,2 and attempts to address it require a clear un derstanding of how ecological communities respond to environmental change across time and space.3,4 While the increasing availability of global databases on ecological communities has advanced our knowledge of biodiversity sensitivity to environmental changes,5–7 vast areas of the tropics remain understudied.8–11 In the American tropics, Amazonia stands out as the world’s most diverse rainforest and the primary source of Neotropical biodiversity,12 but it remains among the least known forests in America and is often underrepre sented in biodiversity databases.13–15 To worsen this situation, human-induced modifications16,17 may elim inate pieces of the Amazon’s biodiversity puzzle before we can use them to understand how ecological com munities are responding. To increase generalization and applicability of biodiversity knowledge,18,19 it is thus crucial to reduce biases in ecological research, particularly in regions projected to face the most pronounced environmental changes. We integrate ecological community metadata of 7,694 sampling sites for multiple or ganism groups in a machine learning model framework to map the research probability across the Brazilian Amazonia, while identifying the region’s vulnerability to environmental change. 15%–18% of the most ne glected areas in ecological research are expected to experience severe climate or land use changes by 2050. This means that unless we take immediate action, we will not be able to establish their current status, much less monitor how it is changing and what is being lostinfo:eu-repo/semantics/publishedVersio

Pervasive gaps in Amazonian ecological research

Biodiversity loss is one of the main challenges of our time,1,2 and attempts to address it require a clear understanding of how ecological communities respond to environmental change across time and space.3,4 While the increasing availability of global databases on ecological communities has advanced our knowledge of biodiversity sensitivity to environmental changes,5,6,7 vast areas of the tropics remain understudied.8,9,10,11 In the American tropics, Amazonia stands out as the world's most diverse rainforest and the primary source of Neotropical biodiversity,12 but it remains among the least known forests in America and is often underrepresented in biodiversity databases.13,14,15 To worsen this situation, human-induced modifications16,17 may eliminate pieces of the Amazon's biodiversity puzzle before we can use them to understand how ecological communities are responding. To increase generalization and applicability of biodiversity knowledge,18,19 it is thus crucial to reduce biases in ecological research, particularly in regions projected to face the most pronounced environmental changes. We integrate ecological community metadata of 7,694 sampling sites for multiple organism groups in a machine learning model framework to map the research probability across the Brazilian Amazonia, while identifying the region's vulnerability to environmental change. 15%–18% of the most neglected areas in ecological research are expected to experience severe climate or land use changes by 2050. This means that unless we take immediate action, we will not be able to establish their current status, much less monitor how it is changing and what is being lost