Variational calculations of rovibrational states: a precise high-energy potential surface for HCN [and discussion]

We report the results of variational calculations of the rovibrational energy levels of HCN for J = 0, 1 and 2, where we reproduce all the ca. 100 observed vibrational states for all observed isotopic species, with energies up to 18000 cm$^{-1}$, to about $\pm $1 cm$^{-1}$, and the corresponding rotational constants to about $\pm $0.001 cm$^{-1}$. We use a hamiltonian expressed in internal coordinates r$_{1}$, r$_{2}$ and $\theta $, using the exact expression for the kinetic energy operator T obtained by direct transformation from the cartesian representation. The potential energy V is expressed as a polynomial expansion in the Morse coordinates y$_{i}$ for the bond stretches and the interbond angle $\theta $. The basis functions are built as products of appropriately scaled Morse functions in the bond-stretches and Legendre or associated Legendre polynomials of cos $\theta $ in the angle bend, and we evaluate matrix elements by Gauss quadrature. The hamiltonian matripx is factorized using the full rovibrational symmetry, and the basis is contracted to an optimized form; the dimensions of the final hamiltonian matrix vary from 240 $\times $ 240 to 1000 $\times $ 1000.We believe that our calculation is converged to better than 1 cm$^{-1}$ at 18 000 cm$^{-1}$. Our potential surface is expressed in terms of 31 parameters, about half of which have been refined by least squares to optimize the fit to the experimental data. The advantages and disadvantages and the future potential of calculations of this type are discussed.

The effects of irrigation, nitrogen fertilizer and grain size on Hagberg falling number, specific weight and blackpoint of winter wheat

The effects of irrigation and nitrogen (N) fertilizer on Hagberg falling number (HFN), specific weight (SW) and blackpoint (BP) of winter wheat (Triticum aestivum L) were investigated. Mains water (+50 and +100 mm month(-1), containing 44 mg NO3- litre(-1) and 28 mg SO42- litre(-1)) was applied with trickle irrigation during winter (17 January-17 March), spring (21 March-20 May) or summer (24 May-23 July). In 1999/2000 these treatments were factorially combined with three N levels (0, 200, 400 kg N ha(-1)), applied to cv Hereward. In 2000/01 the 400 kg N ha(-1) treatment was replaced with cv Malacca given 200 kg N ha(-1). Irrigation increased grain yield, mostly by increasing grain numbers when applied in winter and spring, and by increasing mean grain weight when applied in summer. Nitrogen increased grain numbers and SW, and reduced BP in both years. Nitrogen increased HFN in 1999/2000 and reduced HFN in 2000/01. Effects of irrigation on HFN, SW and BP were smaller and inconsistent over year and nitrogen level. Irrigation interacted with N on mean grain weight: negatively for winter and spring irrigation, and positively for summer irrigation. Ten variables derived from digital image analysis of harvested grain were included with mean grain weight in a principal components analysis. The first principal component ('size') was negatively related to HFN (in two years) and BP (one year), and positively related to SW (two years). Treatment effects on dimensions of harvested grain could not explain all of the effects on HFN, BP and SW but the results were consistent with the hypothesis that water and nutrient availability, even when they were affected early in the season, could influence final grain quality if they influenced grain numbers and size. (C) 2004 Society of Chemical Industry

Conceptual development of a harmonised method for tracking change and evaluating policy in the agri-environment: The Agri-environmental Footprint Index

An aggregated farm-level index, the Agri-environmental Footprint Index (AFI), based on multiple criteria methods and representing a harmonised approach to evaluation of EU agri-environmental schemes is described. The index uses a common framework for the design and evaluation of policy that can be customised to locally relevant agri-environmental issues and circumstances. Evaluation can be strictly policy-focused, or broader and more holistic in that context-relevant assessment criteria that are not necessarily considered in the evaluated policy can nevertheless be incorporated. The Index structure is flexible, and can respond to diverse local needs. The process of Index construction is interactive, engaging farmers and other relevant stakeholders in a transparent decision-making process that can ensure acceptance of the outcome, help to forge an improved understanding of local agri-environmental priorities and potentially increase awareness of the critical role of farmers in environmental management. The structure of the AFI facilitates post-evaluation analysis of relative performance in different dimensions of the agri-environment, permitting identification of current strengths and weaknesses, and enabling future improvement in policy design. Quantification of the environmental impact of agriculture beyond the stated aims of policy using an 'unweighted' form of the AFI has potential as the basis of an ongoing system of environmental audit within a specified agricultural context. (C) 2009 Elsevier Ltd. All rights reserved.

Categories of GM risk-benefit perceptions and their antecedents

The stated benefits and perceived risks of genetic modification (GM) cover very diverse issues, such as food safety, world food security, and the environment, that may differentially affect consumer acceptance. In this research, we hypothesize that consumers perceive up to eight dimensions: risks to business (farmers, agribusiness, etc.), benefits to business, risks and benefits to the environment, risks and benefits to the developing world, and risks and benefits to self and family. Moral concerns are also recognized. Using data collected in 2002 in the United States, France, and the UK, we investigate these different dimensions. Second, we analyze the extent to which the dimensions of risk-benefit perceptions can be explained by general attitudes widely used to explain food purchase behavior (such as general attitude to the environment, to technology, etc.), as well as by perceived knowledge of GM, level of education, and trust in various sources of information. In all locations, the majority of consumers only perceive a medium level of risk from GM products. Attitude to technology is the most important attitude variable—those with a positive attitude to technology in general also have a positive attitude to GM technology. More Americans than Europeans fall into this category. Those who trust government and the food industry tend to think GM technology is less risky, whereas those who trust activists believe the opposite. Americans are more trusting of the former, Europeans of the latter. Level of education is positively associated with benefit perceptions and negatively associated with moral concerns. Location continues to play a limited independent role in explaining perceptions even after these factors have been taken into account.

A method for evaluating alternative landscape management scenarios in relation to the biodiversity conservation of habitats

A perennial issue for land use policy is the evaluation of landscape biodiversity and the associated cost effectiveness of any biodiversity conservation policy actions. Based on the CUA methodology as applied to species conservation, this paper develops a methodology for evaluating the impact on habitats of alternative landscape management scenarios. The method incorporates three dimensions of habitats, quantity change, quality change and relative scarcity, and is illustrated in relation to the alternative landscape management scenarios for the Scottish Highlands (Cairngorms) study area of the BioScene project. The results demonstrate the value of the method for evaluating biodiversity conservation policies through their impact on habitats.

Solution self-assembly of hybrid block copolymers containing poly(ethylene glycol) and amphiphilic beta-strand peptide sequences

The self-assembly in aqueous solution of hybrid block copolymers consisting of amphiphilic β-strand peptide sequences flanked by one or two PEG chains was investigated by means of circular dichroism spectroscopy, small-angle X-ray scattering, and transmission electron microscopy. In comparison with the native peptide sequence, it was found that the peptide secondary structure was stabilized against pH variation in the di-and tri-block copolymers with PEG. Small-angle X-ray scattering indicated the presence of fibrillar structures, the dimensions of which are comparable to the estimated width of a β-strand (with terminal PEG chains in the case of the copolymers). Transmission electron microscopy on selectively stained and dried specimens shows directly the presence of fibrils. It is proposed that these fibrils result from the hierarchical self-assembly of peptide β-strands into helical tapes, which then stack into fibrils.

A pulse radiolysis study of free radicals formed by one-electron oxidation of the antimalarial drug pyronaridine

Free radicals from one-electron oxidation of the antimalarial drug pyronaridine have been studied by pulse radiolysis. The results show that pyronaridine is readily oxidised to an intermediate semi-iminoquine radical by inorganic and organic free radicals, including those derived from tryptophan and acetaminophen. The pyronaridine radical is rapidly reduced by both ascorbate and caffeic acid. The results indicate that the one-electron reduction potential of the pyronaridine radical at neutral pH lies between those of acetaminophen (707 mV) and caffeic acid (534 mV). The pyronaridine radical decays to produce the iminoquinone, detected by electrospray mass spectrometry, in a second-order process that density functional theory (DFT) calculations (UB3LYP/6-31+G*) suggest is a disproportionation reaction. Important calculated dimensions of pyronaridine, its phenoxyl and aminyl radical, as well as the iminoquinone, are presented.

The practice of sustainable facilities management: Design sentiments and the knowledge chasm

The construction industry with its nature of project delivery is very fragmented in terms of the various processes that encompass design, construction, facilities and assets management. Facilities managers are in the forefront of delivering sustainable assets management and hence further the venture for mitigation and adaptation to climate change. A questionnaire survey was conducted to establish perceptions, level of commitment and knowledge chasm in practising sustainable facilities management (FM). This has significant implications for sustainable design management, especially in a fragmented industry. The majority of questionnaire respondents indicated the importance of sustainability for their organization. Many of them stated that they reported on sustainability as part of their organization annual reporting with energy efficiency, recycling and waste reduction as the main concern for them. The overwhelming barrier for implementing sound, sustainable FM is the lack of consensual understanding and focus of individuals and organizations about sustainability. There is a knowledge chasm regarding practical information on delivering sustainable FM. Sustainability information asymmetry in design, construction and FM processes render any sustainable design as a sentiment and mere design aspiration. Skills and training provision, traditionally offered separately to designers and facilities managers, needs to be re-evaluated. Sustainability education and training should be developed to provide effective structures and processes to apply sustainability throughout the construction and FM industries coherently and as common practice.

Teacher self-perceptions of effectiveness: a study in a district of Kenya

Background and purpose: The paper reports a study of the perceptions of teachers in secondary schools in the Gucha district of Kenya of their own effectiveness, the structure of their self-perceptions, variations in self-perceived effectiveness and the relationship between self-perceptions of effectiveness and the examination performance of their students. Design and methods: Data were based on questionnaires completed by 109 English and mathematics teachers from a random sample of 30 schools in the Gucha district of Kenya. Pupil examination results were also collected from the schools. Results: Three dimensions of self-perceived effectiveness emerged from a factor analysis. These were: pedagogic process, personal and affective aspects of teaching and effectiveness with regard to pupil performance. Teachers tended to rate themselves relatively highly with regard to the first two, process-oriented, dimensions but less highly on the third, outcome-oriented, dimension. Self-ratings for pupil outcomes correlated with pupil examination performance at school level. Conclusions: The results show that these teachers can have a sense of themselves as competent classroom performers and educational professionals without necessarily having a strong sense of efficacy with regard to pupil outcomes.

Health-related quality of life in Huntington's disease: a comparison of two generic instruments, SF-36 and SIP

Whereas several clinical endpoints in monitoring the response to treatment in patients with Huntington's disease (HD) have been explored, there has been a paucity of research in the quality of life in such patients. The aim of this study was to validate the use of two generic health-related quality of life instruments (the Short Form 36 health survey questionnaire [SF-36] and the Sickness Impact Profile [SIP]) and to evaluate their psychometric properties. We found that both instruments demonstrated acceptable convergent validity and reliability for patients and carers. However, there was an advantage in using the SF-36 because of its more robust construct validity and test-retest reliability; furthermore, motor symptoms appeared to influence some strictly nonmotor dimensions of the SIP. On a pragmatic level, the SF-36 is shorter and quicker to administer and, therefore, easier for patients at various stages of the disease to complete. Thus, the SF-36 would appear to be the recommended instrument of choice for patients with HD and their carers, although further work needs to be done to investigate the sensitivity of this instrument longitudinally. (C) 2004 Movement Disorder Society.

Assimilation and contrast to group primes: the moderating role of ingroup identification

This research examined the conditions under which behavioral contrast would be observed in relation to ingroup and outgroup primes. The authors tested the hypothesis that differing levels of commitment to the ingroup would predict diverging behavioral responses to outgroup but not ingroup primes. Across two studies, featuring both age and gender groups, we found that ingroup identification predicted responses to outgroup primes with higher identifiers showing an increased tendency to contrast, that is, behave less like the outgroup, and more like the ingroup. Ingroup identification did not predict responses to ingroup primes. The implications of these findings for social comparison and social identity theories are discussed. (c) 2007 Elsevier Inc. All rights reserved.

Mothers' attributions following their child's diagnosis of autistic spectrum disorder: exploring links with maternal levels of stress, depression and expectations about their child's future

Although the impact of autism spectrum disorders (ASDs) on the family is well recognized, the way mothers attempt to make sense of the diagnosis is largely unexplored. However, in other disabilities, attributions have been shown to predict a variety of outcomes including maternal wellbeing and engagement in treatment. Using Weiner's (198S) three-dimensional model, 16 mothers were interviewed to examine the nature and impact of their beliefs about their child's ASD using semi-structured interviews and measures of depression, parenting stress and expectations for their child's future. The findings suggested that mothers made a diverse and complex range of attributions that were consistent with Weiner's dimensions of locus of cause, stability and controllability. The nature of their attributions reflected particular difficulties associated with ASDs, such as uncertainties regarding cause and prognosis. Taking account of mothers' search for meaning will better enable professionals to support families following diagnosis.

Wavelet filtered modelling applied to measurements of a waveguide's THz time domain response

A quasi-optical de-embedding technique for characterizing waveguides is demonstrated using wideband time-resolved terahertz spectroscopy. A transfer function representation is adopted for the description of the signal in the input and output port of the waveguides. The time domain responses were discretised and the waveguide transfer function was obtained through a parametric approach in the z-domain after describing the system with an ARX as well as with a state space model. Prior to the identification procedure, filtering was performed in the wavelet domain to minimize signal distortion and the noise propagating in the ARX and subspace models. The model identification procedure requires isolation of the phase delay in the structure and therefore the time-domain signatures must be firstly aligned with respect to each other before they are compared. An initial estimate of the number of propagating modes was provided by comparing the measured phase delay in the structure with theoretical calculations that take into account the physical dimensions of the waveguide. Models derived from measurements of THz transients in a precision WR-8 waveguide adjustable short will be presented.

Conceptualizing change in the Portuguese footwear industry: regional voices and cognitive spaces of agency

Expanding national services sectors and global competition aggravate current and perceived future market pressures on traditional manufacturing industries. These perceptions of change have provoked a growing intensification of geo-political discourses on technological innovation and ‘learning’, and calls for competency in design among other professional skills. However, these political discourses on innovation and learning have paralleled public concerns with the apparent ‘growth pains’ from factory closures and subsequent increases in unemployment, and its debilitating social and economic implications for local and regional development. In this respect the following investigation sets out to conceptualize change through the complementary and differing perceptions of industry and regional actors’ experiences or narratives, linking these perceptions to their structure-determined spheres of agent-environment interactivity. It aims to determine whether agents’ differing perceptions of industry transformation can have a role in the legitimization of their interests in, and in sustaining their organizational influence over the process of industry-regional transformation. It argues that industry and regional agent perceptions are among the cognitive aspects of agent-environment interactivity that permeate agency. It stresses agents’ ability to reason and manipulate their work environments to preserve their self-regulating interests in, and task representative influence over the multi-jurisdictional space of industry-regional transformation. The contributions of this investigation suggest that agents’ varied perceptions of industry and regional change inform or compete for influence over the redirection of regional, industry and business strategies. This claim offers a greater appreciation for the reflexive and complex institutional dimensions of industry planning and development, and the political responsibility to socially just forms of regional development. It positions the outcomes of this investigation at the nexus of intensifying geo-political discourses on the efficiency and equity of territorial development in Europe.