Negative Fukui functions: new insights based on electronegativity equalization

The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found

Critical thoughts on computing atom condensed Fukui functions

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory

Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach

Estimation of age- and stage-specific Catalan breast cancer survival functions using US and Catalan survival data

During the last part of the 1990s the chance of surviving breast cancer increased. Changes in survival functions reflect a mixture of effects. Both, the introduction of adjuvant treatments and early screening with mammography played a role in the decline in mortality. Evaluating the contribution of these interventions using mathematical models requires survival functions before and after their introduction. Furthermore, required survival functions may be different by age groups and are related to disease stage at diagnosis. Sometimes detailed information is not available, as was the case for the region of Catalonia (Spain). Then one may derive the functions using information from other geographical areas. This work presents the methodology used to estimate age- and stage-specific Catalan breast cancer survival functions from scarce Catalan survival data by adapting the age- and stage-specific US functions. Methods: Cubic splines were used to smooth data and obtain continuous hazard rate functions. After, we fitted a Poisson model to derive hazard ratios. The model included time as a covariate. Then the hazard ratios were applied to US survival functions detailed by age and stage to obtain Catalan estimations. Results: We started estimating the hazard ratios for Catalonia versus the USA before and after the introduction of screening. The hazard ratios were then multiplied by the age- and stage-specific breast cancer hazard rates from the USA to obtain the Catalan hazard rates. We also compared breast cancer survival in Catalonia and the USA in two time periods, before cancer control interventions (USA 1975–79, Catalonia 1980–89) and after (USA and Catalonia 1990–2001). Survival in Catalonia in the 1980–89 period was worse than in the USA during 1975–79, but the differences disappeared in 1990–2001. Conclusion: Our results suggest that access to better treatments and quality of care contributed to large improvements in survival in Catalonia. On the other hand, we obtained detailed breast cancer survival functions that will be used for modeling the effect of screening and adjuvant treatments in Catalonia

Estágio no escalão de iniciados (sub-15) no clube atlético e cultural 2010-2011

RESUMO: O Clube Atlético e Cultural (C.A.C.), apesar de ser relativamente recente, é reconhecido como um Clube Desportivo de formação de atletas de referência na zona de Lisboa. O seu pico de reconhecimento e a sua maior “montra” de formação é sem dúvida o Torneio Internacional da Pontinha (escalão Sub-13), onde é palco de jogos durante 4 dias entre os maiores clubes nacionais, bem como, alguns clubes mundialmente conhecidos. Como prova desse facto, se analisarmos alguns jogadores de elite profissional, têm no seu percurso de formação o C.A.C. como instituição representada. O relatório que de seguida se apresenta, surge no âmbito do estágio de Mestrado em Treino Desportivo e pretende divulgar todas as decisões, acções e reflexões subjacentes ao Treino Desportivo de jovens jogadores. O contexto onde foi realizado foi na equipa de Iniciados “A” (Sub-15), que disputou o Campeonato da Divisão de Honra da Associação Futebol de Lisboa. O relatório encontra-se estruturado do geral para o particular, estando dividido em três tipos de planificação: (1) Planificação Conceptual – na qual abrange uma análise ao Clube em questão, o seu contexto, os seus recursos e os vários constrangimentos. Compreende ainda um estudo prévio de situações anteriores, leia-se, épocas anteriores, bem como, a formação da equipa e dos seus jogadores, em função dos objectivos traçados e assumidos no inicio da época desportiva. Integra também a preparação de todo o período Pré-Competitivo e o recurso a meios de observação e análise visando a melhoria de todo o processo de planeamento do treino. (2) Planificação Estratégica – Esta prevê todas as acções que dizem respeito ao Período Competitivo da equipa, como por exemplo a recolha de dados tanto da nossa equipa como dos adversários, a antecipação dos graus de dificuldade dos nossos adversários, o planeamento mais operacional (Microciclos) e a escolha de estratégias consoante os diferentes adversários e por fim, as reflexões necessárias entre os vários intervenientes no processo. (3) Planificação Táctica – Por fim este tipo de planificação abarca todas as acções, decisões e reacções nos momentos que antecedem o jogo, no momento em que este decorre e ainda após este terminar. Em suma, o relatório pretende expor toda a preparação de uma equipa ao longo de uma época desportiva, visto de uma perspectiva das funções de um treinador principal. ABSTRACT: The Clube Atlético e Cultural (C.A.C.), although relatively recent, is recognized as a reference club in youths training in the Lisbon area. The peak recognition and more “showcase” training ins undoubtedly the Torneio Internacional da Pontinha (Under-13), which is host to games during four days among the biggest national clubs, as well as some world-renowned clubs. As proof thereof, if we look at some elite professional players, have in their educational path C.A.C. represented as an institution. The report that presents itself, appears in the stage of Master of Sports Training and intends to disclose all the decisions, actions and thoughts behind the Sports Training of young players. The report is structured from general to particular, being divided into three types of planning: (1) Conceptual Planning - which includes an analysis on the club in question, its context, its resources and various constraints. It also includes a previous study of past situations like earlier seasons, as well as the formation of the team and its players, according to the objectives and commitments outlined in the beginning of the season. Also includes the preparation of all pre-competition period and the use of means of observation and analysis aimed at improving the entire process of planning the training. (2) Strategic Planning - This provides all the activities that concern the competitive period of the team, such as collecting information both from our team as well as opponents, anticipating the degree of difficulty of our adversaries, the more operational planning (microcycles) and the choice of strategies depending on different opponents and finally the necessary reflections between the various actors in the process. (3) Tactical Planning - Finally this type of planning includes all actions, decisions and reactions in the moments before, during and even after the game. To resume, the report seeks to expose all the preparation of the team throughout a sports season, by the perspective of the functions of a head coach.

Desenvolvimento de um método in vivo para melhor compreender a pele do obeso

O impacto da obesidade na fisiopatologia da pele humana parece relacionar-se com diversas dermatoses, resultado da alteração da sua fisiologia normal, incluindo alterações na função barreira e na função de “envelope”. Contudo, a informação disponível é ainda escassa devido às diversas complexidades do tema. Este trabalho pretende contribuir para a definição de uma metodologia de abordagem experimental para estudar, de forma objectiva, as alterações funcionais que caracterizam a pele obesa. O presente estudo, transversal, incluiu 28 voluntárias, do sexo feminino, saudáveis, com idade média 23±5 anos de idade, após consentimento informado. Foi realizada uma única medição de caracterização das diversas funções cutâneas obtidas por meios não invasivos em condições controladas. As variáveis consideradas relevantes foram, a hidratação (superficial e profunda) a função de barreira e o comportamento biomecânico, medidos em 4 áreas anatómicas distintas. Através do SPSS (v 20.0) realizámos uma análise estatística univariada com cálculo de medidas de tendência central e de dispersão. Recorremos aos testes de Pearson e de Spearman, para as variáveis que seguiam, ou não, uma distribuição normal, respectivamente, adoptando um grau de confiança de 95% . Os resultados permitem propor uma metodologia para o estudo da pele, aplicável ao doente obeso, incluindo a escolha das áreas anatómicas e das variáveis adequadas ao objetivo pretendido.

Museums and quality, from the concept of the museum that carries out functions to the museum that provides services

Quality management Self-evaluation of the organisation Citizens/customers satisfaction Impact on society evaluation Key performance evaluation Good practices comparison (Benchmarking) Continuous improvement In professional environments, when quality assessment of museums is discussed, one immediately thinks of the honourableness of the directors and curators, the erudition and specialisation of knowledge, the diversity of the gathered material and study of the collections, the collections conservation methods and environmental control, the regularity and notoriety of the exhibitions and artists, the building’s architecture and site, the recreation of environments, the museographic equipment design. We admit that the roles and attributes listed above can contribute to the definition of a specificity of museological good practice within a hierarchised functional perspective (the museum functions) and for the classification of museums according to a scale, validated between peers, based on “installed” appreciation criteria, enforced from above downwards, according to the “prestige” of the products and of those who conceive them, but that say nothing about the effective satisfaction of the citizen/customers and the real impact on society. There is a lack of evaluation instruments that would give us a return of all that the museum is and represents in contemporary society, focused on being and on the relation with the other, in detriment of the ostentatious possession and of the doing in order to meet one’s duties. But it is only possible to evaluate something by measurement and comparison, on the basis of well defined criteria, from a common grid, implicating all of the actors in the self-evaluation, in the definition of the aims to fulfil and in the obtaining of results.

The comparison of vestibular functions in hearing and hearing impaired populations

This study investigates possible vestibular dysfunctions in the deaf using a typical clinical assessment battery and discerns whether there is a trend between these disorders in meningitic children as compared to children with unknown origins of deafness.

The clinical evaluation of language functions (CELF): its applicability for hearing-impaired children

This paper discusses the diagnostic battery of the CELF in terms of construct validity and in administration of subtests.