Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads

By performing at) initio density functional theory (DFT) calculations and electronic transport simulations based on the OFT nonequilibrium Green`s functions method we investigate how the conformational changes of a benzene-1,4-dithiol molecule bonded to gold affect the molecular transport as the electrodes are separated from each other. In particular we consider the full evolution of the stretching process until the Junction breaking point and compare results obtained with a standard semilocal exchange and correlation functional to those computed with a self-interaction corrected method. We conclude that the inclusion of self-interaction corrections is fundamental for describing both the molecule conductance and its stability against conformational fluctuations.

Conformational and electronic interaction studies of some p-substituted alpha-methylsulfonyl-alpha-diethoxyphosphorylacetophenones

The analysis of the IR carbonyl band of the alpha-methylsulfonyl-alpha-diethoxyphosphoryl p-substituted acetophenones p-Y-Ph-C(O)CH(SO(2)Me)[P(O)(OEt)(2)] (Y = OMe 1, H 2, F 3, Cl 4, Br 5 and NO(2) 6) supported by HF/6-31G(d,p) ab initio calculations of the alpha-methylsulfonyl-alpha-diethoxyphosphoryl acetophenone 2, indicated the existence of a single stable cl conformer in gas phase and in solvents of increasing polarity, along with the presence of second less stable conformation in gas phase. The cl conformer present the (SO(2)Me) group and the [P(O)(OEt(2))] groups in a syn-clinal (gauche) geometry and is stabilised through of the 0(`60)... P(%), 01NO(owl Crco), ONO)... C(,C*.), 060)... S(`S`02.,) and 0(`S-02) q o) electronic interactions 08along with H(8S*o2M,). 0(660). HU(5C_H2)lP0Erl- 0(8so2m), H(6 +Ph)- - - (co) and H(8o+`-Ph). 0( `Po) intramolecular hydrogen bonds. The almost co nstant negative carbonyl frequency shifts (Av) for the title compounds 1-6 with respect to the parent acetophenones 7-14 corroborates the prevalence of the electronic interactions over the -l(y inductive effect of the ot-substituents for the title compounds and gives strong support for the existence of the crossed 0`(`C-O)... S`(1S+02m,) and 0(""S-02) C(`C+O) (charge transfer and electrostatic); 08-) (co P(`i o) and 01`M-OFt)l C(` o), (electrostatic) interactions. 0 2008 Elsevier B.V. All rights reserved.

FT-Raman, FTIR and density functional theory studies of a hydrogen-bonded formamide: pyridine complex

Raman and IR experiments have been carried out on formamide (FA) and pyridine (Py) mixtures at different compositions. The appearance of a new Raman band at 996 cm(-1) (nu(1) region of Py), whose intensity depends on the FA concentration, is assigned to an FA: Py adduct and this result is in excellent agreement with those of other authors who employed noisy light-based coherent Raman scattering spectroscopy (I((2)) CARS). Another band at 1587 cm(-1) (nu(8) region of Py) has been observed for the first time by using Raman and IR spectroscopies. Its intensity shows the same dependence on the FA concentration and this fact allows us to also attribute it to an FA: Py adduct. The good relationship between the Raman and IR data demonstrates the potential of the vibrational spectroscopy for this kind of study. Owing to higher absolute Raman scattering cross section, the nu(1) region of Py has been chosen for the quantitative analysis and a stoichiometry of 1 : 1 FA: Py is reported. The experimental data are very well supported by the density functional theory (OFT) calculation, which was employed for the first time to the present system. Furthermore, the actual investigation shows an excellent agreement with those reported from computational calculations for similar systems. A comparison with our previous studies confirms that: the solvent dielectric constant determines the stoichiometry of a given Lewis acid-base adduct in the infinite dilution limit. Copyright (C) 2009 John Wiley & Sons, Ltd.

Foraging behaviour of sympatric Antarctic and subantarctic fur seals: does their contrasting duration of lactation make a difference?

The duration of periods spent ashore versus foraging at sea, diving behaviour, and diet of lactating female Antarctic (Arctocephalus gazella, AFS) and subantarctic (A. tropicalis, SFS) fur seals were compared at Iles Crozet, where both species coexist. The large disparity in lactation duration (SFS: 10 months, AFS: 4 months), even under local sympatry, has led to the expectation that AFS should exhibit higher foraging effort or efficiency per unit time than SFS to allow them to wean their pups in a shorter period of time. Previous evidence, however, has not supported these expectations. In this study, the distribution of foraging trip durations revealed two types of trips: overnight (OFT, <1 day) and long (LFT, >1 day), in common with other results from Macquarie Island. However, diving behaviour differed significantly between foraging trip types, with greater diving effort in OFTs than in LFTs, and diving behaviour differed between fur seal species. OFTs were more frequent in SFS (48%) than in AFS (28%). SFS performed longer LFTs and maternal attendances than AFS, but spent a smaller proportion of their foraging cycle at sea (66.2 vs. 77.5%, respectively). SFS dove deeper and for longer periods than AFS, in both OFTs and LFTs, although indices of diving effort were similar between species. Diel variation in diving behaviour was lower among SFS, which foraged at greater depths during most of the night time available than AFS. The diving behaviour of AFS suggests they followed the nychthemeral migration of their prey more closely. Concomitant with the differences in diving behaviour, AFS and SFS fed on the same prey species, but in different proportions of three myctophid fish (Gymnoscopelus fraseri, G. piabilis, and G. nicholsi) that represented most of their diet. The estimated size of the most important fish consumed did not vary significantly between fur seal species, suggesting that the difference in dive depth was mostly a result of changes in the relative abundance of these myctophids. The energy content of these fish at Iles Crozet may thus influence the amount and quality of milk delivered to pups of each fur seal species. These results contrast with those found at other sites where both species coexist, and revealed a scale of variation in foraging behaviour which did not affect their effort while at sea, but that may be a major determinant of foraging efficiency and, consequently, maternal investment.

Another look at the culture-quality-performance link

Quality improvement is usually driven by quality, safety and risk agendas leading to a focus on measurements of the outputs of care; outputs such as fewer complaints, fewer accidents and adverse events. An oft-neglected theme is the impact of the quality improvement initiative within the organisation itself. This paper presents the findings of the first stage of an evaluation that has examined the changes which have occurred within organisations since participating in a quality improvement initiative. These findings indicate that engaging with a quality improvement program can change the nature of social interactions within the organisation. In this way, quality improvement programs can impact on organisational culture, particularly in relation to organisational learning. Thus, this paper argues that successful engagement with a quality improvement program can enhance organisational learning, and, in turn, build organisational capacity.

Advances in self-engagement research method : the case of disadvantaged female migrant entrepreneurs in Auckland, New Zealand

The “self-engagement research method” is a set of research procedures, which aims to search latent (hidden) attitudes within a given group of individuals, such as disadvantaged women. This method also examines the research participants practises through an intensive involvement in the process of research. Research on self-regulation has also tended to emphasize having personal control over an event as the primary determinant of whether individuals can effectively monitor and alter their behaviour to attain a desired end state (W. Britt, 1999, 699).

The “self-engagement procedure” originated from fieldwork of social research, especially from the present author’s experiences as a researcher and practitioner on women’s empowerment under the micro-finance programme in Women’s Empowerment Foundation, Auckland and in Grameen Bank Micro-finance programme (Nobel prize winner Professor Mohammed Yunus on poverty reduction through micro-finance).

This technique is based on the oft-cited phenomenon of discrepancies between what research Participants say what they often believe (http://en.wikipedia.org/wiki/Participant_observation). This follows on Gabriel (1991:123-126) namely that participant observation is a useful technique for gaining insight into facts and is also useful for the rural poor or marginal groups, who are unable to communicate their problems. The problem is that since the 1980s, some anthropologists and the social scientists have questioned the degree to which participant observation can give truthful insight into the minds of other people (Geertz, Clifford,1984 & Rosaldo, Renato, 1986).

This paper discusses the difficulties found in using participant observation to discover discrepancies between what participants say and what they really believe. It also discusses self-engagement research procedures which the author has developed through the long-term research experiences with disadvantaged groups of women in Auckland. These procedures discover the discrepancies between what participants say and what is in their mind.

These self-engagement procedures were used from the beginning of the fieldwork to locate research areas and get access to the study settings. It was found there are gaps in this method. For example, there are no systematic processes in which researchers can gain access into the community or be welcomed by research participants. It was also difficult to discover the insight into the facts that cause disempowerment and how micro-finance impacts everyday life on research participants. McCracken (1988 cited in Mertens, 1998:321) argued that researchers collect data directly through observation, but it is not possible to imitate, repeat involvement in the experiences of research participants.

This research draws on and extends the long traditional of participant observation in social research. In field research practises, participant observation was used in different ways for gaining insight into different aspects. A good example is the use and mis-use of the “field journal” in this type of research. The journal typically explained and analysed experiences and understanding of participant observation, in-depth interviews and group discussions on the impact of micro-finance on women’s lives. However, researchers later realised that there were gaps in collected knowledge that needed to be filled. This led to “self-engagement procedures” which developed greater confidence that collected data could truly give insight into patterns of behaviour.

This paper addresses sensitive issues of women’s empowerment under the micro finance programmes and makes a contribution to the literature. The “self-engagement method” detects the “silent facts” of women’s lives. In research conducted amongst disadvantaged women in Auckland, New Zealand and Grameen Bank micro-finance programme in Bangladesh. The method of self-engagement led to better data when participants (both research and subjects) clearly perceived the purpose of the research, when participants have control over providing personal information, and when subjects can build trust with researchers. One overall lesson of this research is that research data and findings are more generalisaable and valid when the participants in the research process understand the relevancy to his/her disadvantaged position and the causes of this, and when participants perceive that it is an opportunity to voice his/her disadvantages and causes.

The “self-engagement research method” involves a variety of behavioural activities. This paper also attempts to discuss in detail, these activities. This paper attempts to discuss the process of the “self-engagement method” in a systematic way. This has been addressed in the research process, in which research participants and researchers become self-engaged to detect the reality of the impact of micro finance to empower the disadvantaged. The stages of self-engagement procedures were developed and followed throughout field research into entrepreneurial behaviour of disadvantaged women in Auckland.

Research on self-regulation has also tended to emphasize having personal control over an event as the primary determinant of whether individuals can effectively monitor and alter their behaviour to attain a desired end state (W. Britt, 1999, 699).

A suitable research method could identify the empowerment/disempowerment of a disadvantaged group of individuals. The self-engagement procedures create a process, in which research participants and researchers become ‘self-engaged’ and gain insight into facts.

Book review : Ethics and organizational practice : questioning the moral foundations of management

The arena of ethics and business is a colossus: thousands of books, multiple dedicated journals, de rigueur organizational ethics policies and CSR initiatives - most of which we can be fairly confident would receive poor reviews by the editors and authors of Ethics and organizational practice: Questioning the moral foundations of management. This edited collection is a self-identified ‘critical’ take on business ethics, one that according to the editors’ introduction wishes to ‘expose business ethics to its crises’ and ‘critically investigate(s) what ethics means’. The ‘critical’ which Muhr, Sørensen and Vallentin invoke is one that would be familiar to authors and readers of Critical Management Studies – that is, to use Fournier and Grey’s (2000) oft-referenced depiction, the study of management and organization that is non-performative with regards to managerialist concerns of efficiency and profitability, that seeks to denaturalize taken-for-granted legitimations, and the normalization of current organizational practices and ideologies, and one which demonstrates significant reflexivity with regard to the philosophies and methodologies it deploys. To the above, we may also add pluralism, and indeed some playfulness, with a wide diversity of conceptual, theoretical, historical and popular sources mined for their potential to help us reconsider the organizational present.

The limitations of front-end loading in undergraduate university programs

This paper shows how Mead’s theory of emergence can prove explanatory in how the theory-practice gap is co-created and sustained in front-end loading university programs. Taking teacher education as an exemplar, we argue that the trainee teacher encounters different and oft-times conflicting environmental, social and cultural conditions in the two “fields of interaction” of the training program, namely, on-campus work and in-school experience. The argument draws on interview and focus group data collected via a study of first-year graduate teachers of an Australian teacher education program. We conclude that role taking and self-regulated behaviour within the two environmental fields of interaction in front-end loading programs inhibit the trainee professional from exercising the power of agency to implement theory learned at university in practice in the workplace. Further, we propose that Mead’s theory of emergence proves effective in explaining a major limitation of front-end-loaded university programs.

Using Mead's Theory of Emergence as a framework for sociological inquiry into pre-service teacher education

In this paper we take up Chang's (2004) challenge to apply Mead's theory of emergence in sociological inquiry. Largely overlooked by scholars, this theory is shown to prove explanatory in one field where limited solutions have been found to date. Specifically, the theory sheds light on how the theory-practice gap is created and sustained in pre-service teacher education. The argument is that under current institutional arrangements the trainee/beginning teacher encounters different and oft-times conflicting environmental, social and cultural conditions in the two 'fields of interaction' (Mead, 1934: 249) of their training program, namely, the on-campus pre-service program and the school. The argument draws on interview and focus group data collected via a study of first-year graduate teachers of an Australian pre-service teacher education program. We conclude that the Meadian mechanisms of role taking and self-regulated behaviour within the two environmental fields of interaction inhibit the trainee/beginning teacher from exercising the power of agency to implement theory learned at university in practice in the classroom. In this sense Mead's theory of emergence predicts the obduracy of the gap between theory and practice in teacher education.

The limitations of front-end loading in undergraduate university programs

This paper shows how Mead’s theory of emergence can prove explanatory in how the theory-practice gap is co-created and sustained in front-end loading university programs. Taking teacher education as an exemplar, we argue that the trainee teacher encounters different and oft-times conflicting environmental, social and cultural conditions in the two “fields of interaction” of the training program, namely, on-campus work and in-school experience. The argument draws on interview and focus group data collected via a study of first-year graduate teachers of an Australian teacher education program. We conclude that role taking and self-regulated behaviour within the two environmental fields of interaction in front-end loading programs inhibit the trainee professional from exercising the power of agency to implement theory learned at university in practice in the workplace. Further, we propose that Mead’s theory of emergence proves effective in explaining a major limitation of front-end-loaded university programs.

'Ecological embeddedness' and its public health implications: findings from an exploratory study

Western culture over the last two centuries has become significantly ecologically 'dis-embedded', with nature increasingly reduced to resources for human use. The consequence is global environmental degradation, including accelerating climate change. Much recent research supports associations between nature contact and human health and well-being, and between feelings of nature-connectedness and pro-environmental attitudes and behaviours. The oft-cited Ottawa Charter for Health Promotion (WHO, Ottawa Charter for Health Promotion, 1986) emphasises human-environment inextricability; however public health discourse and response has not fully engaged with this recognition. This qualitative study explored the attitudes, motivations, and experiences-including formative influences-of six individuals whose behaviour was congruent with recognition of human-nature interconnectedness; such individuals may be understood as ecologically embedded. Key aspects of participants' experience, identified through grounded theory thematic analysis, were (i) connecting with nature (especially in childhood); (ii) seeing the threat and taking it personally; (iii) the nature of reality; (iv) dedicated beyond the ego-oriented self; and (v) sustaining the eco-centric self. The findings highlight the necessity for cross-sectoral advocacy at all levels of government policy development focused on recognition of human-environment connectedness, especially bridging health, planning and education policies affecting children. Only thus will both population health and ecological health on which population health depends be possible.

Bushfire catastrophe in Victoria, Australia : public record, accountability, commemoration, memorialization and heritage protection

In Australia, 7 February 2009 has become known as ‘Black Saturday’ because of the bushfire catastrophe that took 173 lives and devastated communities in the central parts of the State of Victoria. The paper considers how the 2009 fires have been recorded, how the issue of accountability has been dealt with, particularly in relation to the State and its agencies but also individual residents in the fire-devastated areas, and how bushfire deaths and other losses have been commemorated through remembrance events and museum collection projects and memorialized through the creation of new monuments and the protection of remaining physical structures as official heritage. Despite the major impact of bushfires on the State, to date few bushfire-related places have been protected. The former Cockatoo Kindergarten, which acted as a community refuge during an earlier catastrophic Victorian bushfire on Ash Wednesday, 16 February 1983, is an exception. Inscribed in 2012, the former kindergarten is the only bushfire-related place inscribed on the Victorian Heritage Register, in this case for its historical and social value as a place resonating with other communities affected by other bushfires and helping the broader Victorian public to come to terms with bushfire catastrophe. But, while bushfire commemoration activities and physical memorials, like those relating to war, help many societies remember individual and community pain and suffering, they can divert attention from the more fundamental questions of why they were there in the first place and what must be done to ensure the same catastrophe does not recur in the future. In this regard, the paper questions the oft-cited claim that bushfires are embedded in the Australian psyche, seeing links between the rhetoric around bushfire survival and Australian myth-making and nation-building.

The place of place-based education in the Australian primary geography curriculum

The idea for this paper emerged from a recent qualitative investigation which examined the ways in which six Australian primary teachers conceptualised geography and geography teaching (Preston, 2014b). A finding of this research was a strong correlation between the breadth of geographical understandings and the years of experience and age of participants. For early career teachers, conceptions of geography were narrowly confined to information-oriented perceptions. Whereas, the two teachers, with more than 30 years in primary schools, portrayed much more complex understandings. Their conceptions depicted geography as process-oriented and in relational terms, that is, understandings of geography that recognise the interactions and interdependence of people and environments (Bradbeer, Healey, & Kneale, 2004). Both these experienced teachers were also committed to place-based, inquiry approaches to geography teaching and had been using placebased methodologies long before it became a new movement in education (Morgan, 2009, p. 521 ). This prompted me to question why geography education seldom features in discourses of place-based education and to contemplate the oft-cited argument (at least in the United States) that the recent focus on curriculum standards is incompatible with locally responsive curriculum (Jennings, Swidler, & Koliba, 2005).
In order to answer these questions, I explore the intersections and divergences between place-based education and geography education in the Australian context. Drawing on Smith's (2002) and Gruenewald's (2003) conception of place-based education, and the new. Australian geography curriculum document, I argue that primary geography education has strong synergies with place-based education methodologies and aims. I further suggest that a geographical perspective can augment placebased education to enrich and broaden students' understandings of the complex interactions between and within places. This argument is balanced with a critical examination of the practice of geography education acknowledging that the tradition of fieldwork might benefit from placebased education approaches that enable more embodied, socially engaged interactions with places. Thus, I contend, place-based education and geography education are mutually supportive and each can extend the other. The paper concludes with a reflection on the challenges in Australia in preparing primary teachers for the implementation of the new (place-based) geography curriculum.

Effect of Artemisia annua L. leaves essential oil and ethanol extract on behavioral assays

Artemisia annua tem sido utilizada tradicionalmente para o tratamento de malária e febre na China devido à presença do princípio ativo, artemisinina. O presente trabalho avaliou a atividade central de do óleo essencial obtido por hidrodestilação e do extrato etanólico bruto de folhas frescas de A. annua em modelo in vivo como parte de um screening farmacológico dessa espécie. Sono induzido por pentobarbital, nado forçado e o ensaio de campo aberto são modelos de estudo conhecidos para o estudo de fármacos sobre depressão induzida. A administração do óleo essencial ou extrato bruto etanólico de A. annua aumentaram o tempo de imobilidade no teste do nado forçado. Por outro lado, diminuíram outros parâmetros no campo aberto, como ambulação, exploração, o ato de lamber as patas ou se lamber. Ambos produtos aumentaram o tempo de sono induzido por pentobarbital, com o óleo essencial apresentando um efeito superior ao do extrato. Pela análise dos resultados, é possível sugerir que tanto o extrato bem como o óleo essencial podem atuar como depressores do Sistema Nervoso Central (SNC).

A NEW SPECIES of AFRICANA (NEMATODA: HETERAKIDAE) FROM LIZARDS of SOUTHERN AMAZON, BRAZIL

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)