Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption cross-sections. By virtue of a variational formulation of the quantum/classical polarizable coupling, we are able to exploit an atomic orbital-based quasienergy formalism to derive the additional coupling terms in the response equations. Our formalism can be extended to the calculation of arbitrary order response functions and their residues. The approach has been applied to the challenging problem of one- and two-photon spectra of rhodamine 6G (R6G) in aqueous solution. Solvent effects on one- and two-photon spectra of R6G in aqueous solution have been analyzed by considering three different approaches, from a continuum (QM/PCM) to two QM/MM models (non-polarizable QM/TIP3P and polarizable QM/FQ). Both QM/TIP3P and QM/FQ simulated OPA and TPA spectra show that the inclusion of discrete water solvent molecules is essential to increase the agreement between theory and experiment. QM/FQ has been shown to give the best agreement with experiments

Nuclear DNA contents, rDNAs and karyotype evolution in subgenus Vicia. III. The heterogeneous section Hypechusa

Nuclear DNA contents, automated karyotype analyses, and sequences of internal transcribed spacers from ribosomal genes have been determined in the species belonging to section Hypechusa of the subgenus Vicia. Karyomorphological results and phylogenetic data generated from the comparison of rDNA (genes coding for rRNA) sequences showed that sect. Hypechusa is not monophyletic; however, some monophyletic units are apparent (one including Vicia galeata, V. hyrcanica, V. noeana, and V. tigridis, another including V. assyriaca, V. hybrida, V. melanops, V. mollis, and V. sericocarpa), which partly correspond to morphology-based infrasectional groups. The relationships among these species and the species in sections Faba, Narbonensis, Bithynicae, and Peregrinae have been also investigated.L'articolo è disponibile sul sito dell'editore: http://www.springerlink.co

Microwave-Assisted Pyrolysis Process: From a Laboratory Scale to an Industrial Plant

One of the great challenges for the European Union (EU) is the “Circular Economy Package,” and to achieve this goal, materials at the end of their life cycle must be recycled using a sustainable process. In this way, as a thermochemical treatment, pyrolysis represents a significant opportunity so long it leads to the recovery of both energy and chemical content of mixed, contaminated, or deteriorated plastics. An excellent history of an academic-industrial adventure started in 2008 at the Department of Chemistry of the University of Florence demonstrates the possibility of employing microwaves to recycle plastics to preserve their energy and chemical content. After that, Techwave started industrialization of the process in 2019, realizing a small-scale prototype followed by a full-scale pilot plant using different plastic materials (e.g., polystyrene, acrylonitrile-butadiene-styrene (ABS), and polypropylene). Nowadays, the plant may process 90 kg/h of plastics with a low formation of char and gas and an interesting amount of liquid useful as a source of chemicals or fuel because it has an LHV of 35–43 kJ/kg. The Microwave-Assisted Pyrolysis (MAP) is an industrial novelty in plastic recycling, and it looks very promising for a much more modern and innovative plastic waste recovery system

The Distinct Cases of Kosovo and South Ossetia: Deciding the Question of Independence on the Merits and International Law

The cases of Kosovo and South Ossetia provide two opportunities for the community of nations to reconcile the rights of Serbia and Georgia with the rights of the peoples within their borders. Instead of doing so, other countries used these cases for ideological and political posturing and continued to do so as of the end of 2008. This Note will review Kosovo and South Ossetia and attempt to take the politics out of an inherently political decision-whether or not to recognize them as independent states. Part I of this Note will review how the United Nations has approached the issues of autonomy, borders, secession, and minorities. It will also provide background on the doctrines of self-determination and the rights of states. Part II will set out the facts-as they are generally accepted-of Kosovo and South Ossetia and consider the differing opinions regarding independence of the two areas. Part III will review those opinions in light of the goals and doctrines of the United Nations and how it has approached these issues in the past. The Note concludes that recognition of independence of the states should be driven by legal arguments rather than political or social alliances and that the goals of the United Nations are best served by being steadfast in promoting multi-ethnicity within political entities; Kosovo and South Ossetia should be recognized as autonomous regions within Serbia and Georgia, respectively. The Note also concludes that domestic as well as international legal structures must be in place to make autonomy workable

Karyological and molecular characterisation of subgenus Vicia (Fabaceae)

In the present report, we have analysed the subgenus Vicia by karyological and molecular approaches with the aim to clarify the relationships among Vicia species included in this subgenus by previously evidenced morphological investigations. Multivariate analysis using several karyomorphological parameters in addition to symmetry indices has allowed the construction of a dendrogram of linkage distances very useful to compare and to include in a phylogenetic tree obtained by internal transcribed spacer (ITS) rDNA sequences. Moreover, a separate analysis was performed combining our molecular data on ITS sequences with those reported in the literature for the section Vicilla. Our analyses partly confirm the monophyletic status of the various sections in which the subgenus Vicia has been divided, however questioning, in some cases, the real need to maintain all the nine sections so far accepted and the placement of some individual species in the two subgenera Vicia and Vicilla

Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework

We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed precision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a posteriori corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find very good correlation of the polarization energies computed for the Minnesota solvation database

Amino Acid-based Formula in Cowʼs Milk Allergy: Long-term Effects on Body Growth and Protein Metabolism. A Randomized Trial

Objectives: The long-term effects of amino acid-based formula (AAF) in the treatment of cow's milk allergy (CMA) are largely unexplored. The present study comparatively evaluates body growth and protein metabolism in CMA children treated with AAF or with extensively hydrolyzed whey formula (eHWF), and healthy controls. Methods: A 12-month multicenter randomized control trial was conducted in outpatients with CMA (age 5-12 m) randomized in 2 groups, treated with AAF (group 1) and eHWF (group 2), and compared with healthy controls (group 3) fed with follow-on (if age 12 months). At enrolment (T0), after 3 (T3), 6 (T6), and 12 months (T12) a clinical evaluation was performed. At T0 and T3, in subjects with CMA serum levels of albumin, urea, total protein, retinol-binding protein, and insulin-like growth factor 1 were measured. Results: Twenty-one subjects in group 1 (61.9% boys, age 6.5\ub11.5 months), 19 in group 2 (57.9% boys, age 7\ub11.7 months) and 25 subjects in group 3 (48% boys, age 5.5\ub10.5 months) completed the study. At T0, the weight z score was similar in group 1 (-0.74) and 2 (-0.76), with differences compared to group 3 (-0.17, P<0.05). At T12, the weight z score value was similar between the 3 groups without significant differences. There were no significant changes in protein metabolism in children in groups 1 and 2. Conclusion: Long-term treatment with AAF is safe and allows adequate body growth in children with CMA

SERVIÇOS PÚBLICOS DE SANEAMENTO BÁSICO EM SALVADOR-BA: ESTUDO SOBRE AS DESIGUALDADES DE ACESSO

O artigo discute a desigualdade no acesso aos serviços públicos de saneamento básico na cidade de Salvador-BA frente aos investimentos realizados nas últimas décadas. Para isso, foram utilizados dados do Censo Demográfico de 2010, do Instituto Brasileiro de Geografia e Estatística (IBGE) e do Sistema Nacional de Informações sobre o Saneamento (SNIS).  Para o estudo foram selecionadas variáveis sociais (escolaridade, etnia e renda) visando investigar os avanços do acesso aos serviços, frente a estas variáveis. No estudo considerou-se que a desigualdade é fruto de uma realidade estrutural das sociedades capitalistas, sendo que o acesso aos serviços públicos de saneamento básico é um dos indicadores capazes de revelar processos excludentes próprios de uma sociedade guiada pela produção e circulação de mercadoria para produção de valor. O estudo revelou a desigualdade no acesso aos serviços públicos de saneamento básico em Salvador, constatando-se a existência de relações estatísticas significantes (

SERVIÇOS PÚBLICOS DE SANEAMENTO BÁSICO EM SALVADOR-BA: ESTUDO SOBRE AS DESIGUALDADES DE ACESSO

O artigo discute a desigualdade no acesso aos serviços públicos de saneamento básico na cidade de Salvador-BA frente aos investimentos realizados nas últimas décadas. Para isso, foram utilizados dados do Censo Demográfico de 2010, do Instituto Brasileiro de Geografia e Estatística (IBGE) e do Sistema Nacional de Informações sobre o Saneamento (SNIS).  Para o estudo foram selecionadas variáveis sociais (escolaridade, etnia e renda) visando investigar os avanços do acesso aos serviços, frente a estas variáveis. No estudo considerou-se que a desigualdade é fruto de uma realidade estrutural das sociedades capitalistas, sendo que o acesso aos serviços públicos de saneamento básico é um dos indicadores capazes de revelar processos excludentes próprios de uma sociedade guiada pela produção e circulação de mercadoria para produção de valor. O estudo revelou a desigualdade no acesso aos serviços públicos de saneamento básico em Salvador, constatando-se a existência de relações estatísticas significantes (p</p

Observations about subcalcaneal adventitial bursitis (heel fat pad inflammatory lesion) in rheumatoid arthritis. Comment on the article of Suzuki and Shirai.

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