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

As atitudes dos professores face à inclusão de alunos com deficiência : o contacto com a deficiência

RESUMO: Actualmente as práticas de exclusão evoluíram para uma perspectiva de inclusão, assim como para a consciencialização dos direitos e deveres de cada um, como forma de dar resposta à sociedade heterogénea existente. A visão baseada nos sistemas de identificação e classificação dos sujeitos em várias categorias de deficiências era algo muito usual, mas que foi abolida, dando assim lugar ao conceito de Necessidades Educativas Especiais, com uma óptica mais abrangente, tendo em conta o contexto em que o sujeito está envolvido (Nunes, 2000). As atitudes dos professores face aos alunos com deficiência têm melhorado significativamente (Ribeiro, 1999), no entanto o processo de inclusão destas crianças no ensino regular não está isento de problemas. Neste sentido, e para que este desafio seja ultrapassado com sucesso, torna-se essencial que os professores modifiquem as suas atitudes e passem a desempenhar um papel mais activo nas suas funções, devendo para isso, começar por adaptar o currículo, e posteriormente repensar as suas estratégias e métodos de trabalho, como forma a responder às necessidades de todos os alunos (Ainscow, 1997). O objectivo principal deste estudo é verificar se o contacto com a deficiência (a nível da experiência no ensino, formação inicial e contacto na infância/juventude), por parte dos professores, influencia as suas atitudes em relação à formação necessária para a inclusão de alunos com deficiência, bem como às vantagens que esta representa para esses mesmos alunos. A amostra foi constituída por 672 professores do ensino regular, todos estão actualmente no activo e leccionam níveis de ensino do Pré-Escolar ao Ensino Secundário, de Norte a Sul do país. (N = 482 do género feminino e N =190 do género masculino). O instrumento de avaliação aplicado foi o questionário APIAD – Atitude dos Professores face à Inclusão de Alunos com Deficiência (Leitão, 2011). Concluiu-se que a experiência no ensino de alunos com deficiência influencia significativamente a atitude dos professores face à formação necessária (deficiência motora: p<0,001; deficiência auditiva: p<0,001; deficiência visual: p<0,001; deficiência mental: p=0,004) e face às vantagens da inclusão para os alunos com deficiência (deficiência motora: p=0,005; deficiência auditiva: p<0,001; deficiência visual: p<0,001; deficiência mental: p=0,022). No que se refere ao contacto com pessoas com deficiência durante a formação inicial, concluiu-se que existem diferenças significativas na atitude dos professores face às vantagens da inclusão para os alunos com deficiência (deficiência motora: p<0,001; deficiência auditiva: p<0,001; deficiência visual: p<0,001; deficiência mental: p<0,001). No entanto, no que respeita à formação, a atitude dos professores não difere, independentemente de terem tido esse contacto (deficiência motora: p=0,393; deficiência auditiva: p=0,456; deficiência visual: p=0,055; deficiência mental: p=0,342). Relativamente ao contacto com pessoas com deficiência durante a infância/juventude conclui-se que não existem diferenças na atitude dos professores em relação à formação necessária (deficiência motora: p=0,893; deficiência auditiva: p=0,667; deficiência visual: p=0,459; deficiência mental: p=0,918). Por sua vez, no que respeita às vantagens da inclusão para os alunos com deficiência, esta variável só influencia significativamente a atitude dos professores no caso da deficiência visual (deficiência motora: p=0,154; deficiência auditiva: p=0,100; deficiência visual: p=0,045; deficiência mental: p=0,149). ABSTRACT: Currently the exclusionary practices evolved to an inclusion perspective, as well as the awareness of rights and duties of each one as a way to reply to the existing heterogeneous society. The vision-based systems for identification and classification of subjects into various categories of disabilities was very unusual, but it was abolished, giving way to the concept of Special Educational Needs, with a broader perspective, considering the context in which the subject is involved (Nunes, 2000). The teachers attitude face to the students with disabilities have improved significantly (Ribeiro, 1999), however the process of inclusion of these children in regular education isn't exempt of problems. In this direction and so this challenge is exceeded successfully, it is essential that teachers change their attitudes and start to perform a more active role in their functions, and to do so, start by adapting the curriculum and then rethink their strategies and working methods, in order to meet the needs of all students (Ainscow, 1997). The main purpose of this study is to verify that the contact with the disability (educational level of experience, initial formation and contact in childhood/youth), among teachers, influences their attitudes towards the needed formation for the inclusion of students with disabilities as well as the benefits that this represents for them. The sample consisted by 672 regular educational teachers, all currently in employment and teaching from Preschool to High school, from North to South. (N = 482 females and N = 190 males). The evaluation instrument used was the survey APIAD - Teachers attitude towards the inclusion of students with disabilities (Leitão, 2011). It was concluded that the experience in teaching students with disabilities influences significantly the teachers attitude faced to the necessary formation (motor disability: p<0,001; hearing impairment: p<0,001; visual impairment: p<0,001; mental disability: p=0,004) and faced to the inclusion benefits for students with disabilities (motor disability: p=0,005; hearing impairment: p<0,001; visual impairment: p<0,001; mental disability: p=0,022).Concerning to the contact with people with disabilities during the initial formation, it was concluded that there are significant differences in the teachers attitude face to the inclusion benefits for students with disabilities (motor disability: p<0,001; hearing impairment: p<0,001; visual impairment: p<0,001; mental disability: p<0,001). In relation to the formation, the teachers attitude is the same, regardless of whether or not they have had such contact (motor disability: p=0,393; hearing impairment: p=0,456; visual impairment: p=0,055; mental disability: p=0,342). Regarding to the contact with people with disabilities during childhood/youth, it was concluded that there is no difference in the teachers attitude in relation to the formation needed (motor disability: p=0,893; hearing impairment: p=0,667; visual impairment: p=0,459; mental disability: p=0,918). On the other way, regarding to the inclusion benefits for students with disabilities, this influences significantly the teachers attitude just in the visual impairment. (motor disability: p=0,154; hearing impairment: p=0,100; visual impairment: p=0,045; mental disability: p=0,149).

Understanding safety and production risks in rail engineering planning and protection

Much of the published human factors work on risk is to do with safety and within this is concerned with prediction and analysis of human error and with human reliability assessment. Less has been published on human factors contributions to understanding and managing project, business, engineering and other forms of risk and still less jointly assessing risk to do with broad issues of ‘safety’ and broad issues of ‘production’ or ‘performance’. This paper contains a general commentary on human factors and assessment of risk of various kinds, in the context of the aims of ergonomics and concerns about being too risk averse. The paper then describes a specific project, in rail engineering, where the notion of a human factors case has been employed to analyse engineering functions and related human factors issues. A human factors issues register for potential system disturbances has been developed, prior to a human factors risk assessment, which jointly covers safety and production (engineering delivery) concerns. The paper concludes with a commentary on the potential relevance of a resilience engineering perspective to understanding rail engineering systems risk. Design, planning and management of complex systems will increasingly have to address the issue of making trade-offs between safety and production, and ergonomics should be central to this. The paper addresses the relevant issues and does so in an under-published domain – rail systems engineering work.

Components of an oral program that can be implemented with culturally and linguistically diverse deaf and hard of hearing children and their families

This study examined oral education components that could be successfully implemented with culturally and linguistically diverse deaf and hard of hearing (DHH) children and their families. A literature review of oral program strategies used with culturally diverse families and their children with special needs, and federal guidelines related to programs serving DHH children were conducted. Recent statistics of children in programs for DHH students who are from racially and linguistically diverse backgrounds were discussed. Additional data sources included classroom observations and multidisciplinary interviews. The data obtained was utilized to design a framework for oral programs to support culturally and linguistically diverse DHH children and their families.

The Soil: Nature, Sustainable Use, Management, and Protection - An Overview

Soil forms the outer skin of the earth's land surface. Often less than a metre in depth, it is essential to sustain natural terrestrial ecosystems and human life. Soils result from the interactions over time between climate, parent material, topography, vegetation, and biota. They vary from place to place. Mineral soils are composed of mineral matter, organic matter, and gas- or liquid-filled pores in varying proportions. Soils perform a wide range of functions and provide many ecosystem or environmental services; with the climate problem, the soil is increasingly being recognised as a potential sink for carbon from the atmosphere. In part because of humankind's (over)use of soils and in part because of natural and human-induced environmental change, there is a widespread decline in soil quality and an increasing number of threats to soil, which jeopardise both the soil's natural functions and its use by humans. As a limited resource, soils must be used sustainably. Soil protection strategies have been indirectly embodied in a number of United Nations conventions, and there are now national and supranational developments towards specific regulations and legislation to protect soils and their functions.

Spectral functions of half-filled one-dimensional Hubbard rings with varying boundary conditions

We study the effect of varying the boundary condition on: the spectral function of a finite one-dimensional Hubbard chain, which we compute using direct (Lanczos) diagonalization of the Hamiltonian. By direct comparison with the two-body response functions and with the exact solution of the Bethe ansatz equations, we can identify both spinon and holon features in the spectra. At half-filling the spectra have the well-known structure of a low-energy holon band and its shadow-which spans the whole Brillouin zone-and a spinon band present for momenta less than the Fermi momentum. Features related to the twisted boundary condition are cusps in the spinon band. We show that the spectral building principle, adapted to account for both the finite system size and the twisted boundary condition, describes the spectra well in terms of single spinon and holon excitations. We argue that these finite-size effects are a signature of spin-charge separation and that their study should help establish the existence and nature of spin-charge separation in finite-size systems.

The calculation of accurate normal coordinates I: general theory, and application to methane

The calculation of accurate and reliable vibrational potential functions and normal co-ordinates is discussed, for such simple polyatomic molecules as it may be possible. Such calculations should be corrected for the effects of anharmonicity and of resonance interactions between the vibrational states, and should be fitted to all the available information on all isotopic species: particularly the vibrational frequencies, Coriolis zeta constants and centrifugal distortion constants. The difficulties of making these corrections, and of making use of the observed data are reviewed. A programme for the Ferranti Mercury Computer is described by means of which harmonic vibration frequencies and normal co-ordinate vectors, zeta factors and centrifugal distortion constants can be calculated, from a given force field and from given G-matrix elements, etc. The programme has been used on up to 5 × 5 secular equations for which a single calculation and output of results takes approximately l min; it can readily be extended to larger determinants. The best methods of using such a programme and the possibility of reversing the direction of calculation are discussed. The methods are applied to calculating the best possible vibrational potential function for the methane molecule, making use of all the observed data.

Wave functions for the methane molecule

If the potential field due to the nuclei in the methane molecule is expanded in terms of a set of spherical harmonics about the carbon nucleus, only the terms involving s, f, and higher harmonic functions differ from zero in the equilibrium configuration. Wave functions have been calculated for the equilibrium configuration, first including only the spherically symmetric s term in the potential, and secondly including both the s and the f terms. In the first calculation the complete Hartree-Fock S.C.F. wave functions were determined; in the second calculation a variation method was used to determine the best form of the wave function involving f harmonics. The resulting wave functions and electron density functions are presented and discussed

Local mode and normal mode interpretations of the CH and CD stretching vibrational manifolds of 1,1-dideuteroethene

The =CH2 AND =CD2 stretching vibrational overtones of H2C=CD2 have been studied up to V= 6 and V= 3, respectively. We report their interpretation in terms of a transition from normal to local modes, involving Fermi resonance with the C=C stretching and CH2 scissoring vibrations. We discuss the alternative representation of the vibrational Hamiltonian matrix in local mode and normal mode basis functions, and conclude that the normal mode basis offers greater flexibility in representing small anharmonic couplings with other modes.

Phylogeny, function, and evolution of the cupins, a structurally conserved, functionally diverse superfamily of proteins

The cupin superfamily is a group of functionally diverse proteins that are found in all three kingdoms of life, Archaea, Eubacteria, and Eukaryota. These proteins have a characteristic signature domain comprising two histidine- containing motifs separated by an intermotif region of variable length. This domain consists of six beta strands within a conserved beta barrel structure. Most cupins, such as microbial phosphomannose isomerases (PMIs), AraC- type transcriptional regulators, and cereal oxalate oxidases (OXOs), contain only a single domain, whereas others, such as seed storage proteins and oxalate decarboxylases (OXDCs), are bi-cupins with two pairs of motifs. Although some cupins have known functions and have been characterized at the biochemical level, the majority are known only from gene cloning or sequencing projects. In this study, phylogenetic analyses were conducted on the conserved domain to investigate the evolution and structure/function relationships of cupins, with an emphasis on single- domain plant germin-like proteins (GLPs). An unrooted phylogeny of cupins from a wide spectrum of evolutionary lineages identified three main clusters, microbial PMIs, OXDCs, and plant GLPs. The sister group to the plant GLPs in the global analysis was then used to root a phylogeny of all available plant GLPs. The resulting phylogeny contained three main clades, classifying the GLPs into distinct subfamilies. It is suggested that these subfamilies correlate with functional categories, one of which contains the bifunctional barley germin that has both OXO and superoxide dismutase (SOD) activity. It is proposed that GLPs function primarily as SODs, enzymes that protect plants from the effects of oxidative stress. Closer inspection of the DNA sequence encoding the intermotif region in plant GLPs showed global conservation of thymine in the second codon position, a character associated with hydrophobic residues. Since many of these proteins are multimeric and enzymatically inactive in their monomeric state, this conservation of hydrophobicity is thought to be associated with the need to maintain the various monomer- monomer interactions. The type of structure-based predictive analysis presented in this paper is an important approach for understanding gene function and evolution in an era when genomes from a wide range of organisms are being sequenced at a rapid rate.

Implications of recent Australian wheat industry developments for overseas and domestic prices

This study is motivated by the proposition that the objectives of the AWB Ltd have changed since semi-privatisation of the Australian Wheat Board under the Wheat Marketing Act, 1989. Conceptualising this change of objectives as a shift from revenue maximization to profit maximization, this study examines the impact of such a change on the pricing policies of a multi-market price-setting firm. More specifically, this paper investigates, using two hypothetical objective functions, a risk averse AWB�s price-setting behaviour in an �overseas� and a �domestic� market in response to recent wheat industry developments. In the analysis these developments manifest themselves as differing price elasticities, differing transport costs and uncertain demand functions, and their implications particularly for the prices paid by domestic consumers are explored.

Paraben esters: review of recent studies of endocrine toxicity, absorption, esterase and human exposure, and discussion of potential human health risks

This toxicology update reviews research over the past four years since publication in 2004 of the first measurement of intact esters of p-hydroxybenzoic acid (parabens) in human breast cancer tissues, and the suggestion that their presence in the human body might originate from topical application of bodycare cosmetics. The presence of intact paraben esters in human body tissues has now been confirmed by independent measurements in human urine, and the ability of parabens to penetrate human skin intact without breakdown by esterases and to be absorbed systemically has been demonstrated through studies not only in vitro but also in vivo using healthy human subjects. Using a wide variety of assay systems in vitro and in vivo, the oestrogen agonist properties of parabens together with their common metabolite (p-hydroxybenzoic acid) have been extensively documented, and, in addition, the parabens have now also been shown to possess androgen antagonist activity, to act as inhibitors of sulfotransferase enzymes and to possess genotoxic activity. With the continued use of parabens in the majority of bodycare cosmetics, there is a need to carry out detailed evaluation of the potential for parabens, together with other oestrogenic and genotoxic co-formulants of bodycare cosmetics, to increase female breast cancer incidence, to interfere with male reproductive functions and to influence development of malignant melanoma which has also recently been shown to be influenced by oestrogenic stimulation. Copyright (C) 2008 John Wiley & Sons, Ltd.

Annual CREMRU-JCI survey of corporate real estate practices in Europe and North America: 1993-2002

The annual survey of corporate real estate practices has been conducted by CREMRU since 1993 and in collaboration with Johnsons Controls Inc. since 1997. This year the survey forms the first stage of a broader research project: International Survey of Corporate Real Estate Practices: longitudinal study 1993-2002, being undertaken for the Innovative Construction Research Centre at the University of Reading, funded by the Engineering and Physical Sciences Research Council. The survey has been endorsed by CoreNet, the leading professional association concerned with corporate real estate, which opened it to a wider audience. This summary of the ten annual surveys focuses on the incidence of corporate real estate management (CREM) policies, functions and activities, as well as the assessment of knowledge or skills relevant to the CREM function in the future. Both are of vital interest to educational institutions concerned with this field, as well as the personnel and training functions within organisations concerned with better management of their property.

Inverse problems in dynamic cognitive modeling

Inverse problems for dynamical system models of cognitive processes comprise the determination of synaptic weight matrices or kernel functions for neural networks or neural/dynamic field models, respectively. We introduce dynamic cognitive modeling as a three tier top-down approach where cognitive processes are first described as algorithms that operate on complex symbolic data structures. Second, symbolic expressions and operations are represented by states and transformations in abstract vector spaces. Third, prescribed trajectories through representation space are implemented in neurodynamical systems. We discuss the Amari equation for a neural/dynamic field theory as a special case and show that the kernel construction problem is particularly ill-posed. We suggest a Tikhonov-Hebbian learning method as regularization technique and demonstrate its validity and robustness for basic examples of cognitive computations.

Loss of language in early development of autism and specific language impairment

Background:  Several authors have highlighted areas of overlap in symptoms and impairment among children with autism spectrum disorder (ASD) and children with specific language impairment (SLI). By contrast, loss of language and broadly defined regression have been reported as relatively specific to autism. We compare the incidence of language loss and language progression of children with autism and SLI. Methods:  We used two complementary studies: the Special Needs and Autism Project (SNAP) and the Manchester Language Study (MLS) involving children with SLI. This yielded a combined sample of 368 children (305 males and 63 females) assessed in late childhood for autism, history of language loss, epilepsy, language abilities and nonverbal IQ. Results:  language loss occurred in just 1% of children with SLI but in 15% of children classified as having autism or autism spectrum disorder. Loss was more common among children with autism rather than milder ASD and is much less frequently reported when language development is delayed. For children who lost language skills before their first phrases, the phrased speech milestone was postponed but long-term language skills were not significantly lower than children with autism but without loss. For the few who experienced language loss after acquiring phrased speech, subsequent cognitive performance is more uncertain. Conclusions:  Language loss is highly specific to ASD. The underlying developmental abnormality may be more prevalent than raw data might suggest, its possible presence being hidden for children whose language development is delayed.