113 resultados para First-principles calculation


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The hydrogenation kinetics of Mg is slow, impeding its application for mobile hydrogen storage. We demonstrate by ab initio density functional theory (DFT) calculations that the reaction path can be greatly modified by adding transition metal catalysts. Contrasting with Ti doping, a Pd dopant will result in a very small activation barrier for both dissociation of molecular hydrogen and diffusion of atomic H on the Mg surface. This new computational finding supports for the first time by ab initio simulationthe proposed hydrogen spillover mechanism for rationalizing experimentally observed fast hydrogenation kinetics for Pd-capped Mg materials.

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Student engagement is a key contributor to student achievement and retention. Increasingly, international and Australasian universities are introducing a range of specific initiatives aimed at monitoring and intervening with students who are at risk of disengaging, particularly in their first year of study. A multi-site case study formed the focus of a national learning and teaching project to develop a suite of resources to guide good practice for safeguarding student learning engagement that were consistent with the notions of equity and social justice. Pivotal to the suite of resources is the Social Justice Framework and a set of social justice principles that emerged through a synthesis of existing literature and were further refined through the examination of qualitative data collected across the participating institutions. These social justice principles reflect general notions of equity and social justice, embrace the philosophical position of recognitive social justice, and are presented in an interconnected and co-dependent way within the framework. Participants will be provided with the opportunity to identify and discuss the practical applications of the principles to student engagement activities in their own institutions.

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Recent experiments [F. E. Pinkerton, M. S. Meyer, G. P. Meisner, M. P. Balogh, and J. J. Vajo, J. Phys. Chem. C 111, 12881 (2007) and J. J. Vajo and G. L. Olson, Scripta Mater. 56, 829 (2007)] demonstrated that the recycling of hydrogen in the coupled LiBH4/MgH2 system is fully reversible. The rehydrogenation of MgB2 is an important step toward the reversibility. By using ab initio density functional theory calculations, we found that the activation barrier for the dissociation of H2 are 0.49 and 0.58 eV for the B and Mg-terminated MgB2(0001) surface, respectively. This implies that the dissociation kinetics of H2 on a MgB2 (0001) surface should be greatly improved compared to that in pure Mg materials. Additionally, the diffusion of dissociated H atom on the Mg-terminated MgB2(0001) surface is almost barrier-less. Our results shed light on the experimentally-observed reversibility and improved kinetics for the coupled LiBH4/MgH2 system.

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Recent work [S. Chaudhuri, J.T. Muckerman, J. Phys. Chem. B 109 (2005) 6952] reported that two Ti-substituted atoms on an Al(0 0 1) surface can form a catalytically active site for the dissociation of H2, but the diffusion barrier of atomic H away from Ti site is as high as 1.57 eV. By using ab initio density functional calculations, we found that two hydrogen molecules can dissociate on isolated-Ti atom doped Al(0 0 1) surface with small activation barriers (0.21 and 0.235 eV for first and second H2, respectively). Additionally, the diffusion barrier of atomic H away from Ti site is also moderate (0.47 eV). These results contribute further towards understanding the improved kinetics observed in recycling of hydrogen with Ti-doped NaAlH4.

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Guanxi has become a common term in the wider business community and has attracted an increasing attention of researchers. However, a consistent understanding of the concept continues to be elusive. We critically review the extant guanxi literature to identify the major inconsistencies in the way guanxi is currently conceptualized and develop a conceptualization of guanxi which views guanxi as a complex adaptive system formed by the strategic establishing, evolving, utilizing, and maintaining of personal relationships based upon social norms of trust and reciprocal obligation unique to the Chinese culture. This study contributes to research of guanxi and to the field of Chinese management in several ways. First, we identify four levels of inconsistency surrounding the conceptualization of guanxi in the literature, thus clarifying the current common sources of confusion. Second, this study deconstructs the level and core values of guanxi to provide a more transparent picture, enabling researchers to develop more robust measures of guanxi. Finally, we made progress towards a more comprehensive understanding of guanxi by introducing the complex adaptive system perspective into the guanxi research.

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In late 2012 and early 2013 we interviewed 25 experienced and early career supervisors of creative practice higher research degrees. This journey spanned five universities and a broad range of disciplines including visual art, music, performing art, new media, creative writing, fashion, graphic design, interaction design and interior design. Some of the supervisors we interviewed were amongst the first to complete and supervise practice-led and practice-based PhDs; some have advocated for and defined this emergent field; and some belong to the next generation of supervisors who have confidently embarked on this exciting and challenging path. Their reflections have brought to light many insights gained over the past decade. Here we have drawn together common themes into a collection of principles and best practice examples. We present them as advice rather than rules, as one thing that the supervisors were unanimous about is the need to avoid proscriptive models and frameworks, and to foster creativity and innovation in what is still an emergent field of postgraduate supervision. It is with thanks to all of the supervisors who contributed to these conversations, and their generosity in sharing their practices, that we present their advice, exemplars and case studies.

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The importance of the first year experience (FYE) to success at university has been a focus of attention in the Australian higher education sector since the 1990s. For students a successful transition into university during their first year is now regarded as crucial for student engagement, success and retention. In this review we summarise a decade of research into FYE in the Australasian context. We draw on the findings arising from this comprehensive review of FYE programs and practices to describe FYE trends through the dual lenses of the first year curriculum principles and the generational approach to FYE initiatives. We contend that the generational approach to conceptualising the FYE and first year student engagement has made a useful but limited contribution to our understanding of the first year experience. Acknowledging the criticality of student engagement in a successful FYE, we propose an alternative— the Student Engagement Success and Retention Maturity Model (SESR-MM)— as a sophisticated vehicle for achieving whole-of-institution approaches to the FYE. The SESR-MM embodies the aspirations and characteristics of the transition pedagogy, highlights the need for institutional level evaluation of the FYE, focuses attention on the capacity of institutions to mobilise for first year student engagement, and importantly builds on the generational approach to allow an assessment of institutional capacity to initiate, plan, manage, evaluate and review institutional FYE practices.

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Purpose The purpose of this paper is to foster a common understanding of business process management (BPM) by proposing a set of ten principles that characterize BPM as a research domain and guide its successful use in organizational practice. Design/methodology/approach The identification and discussion of the principles reflects our viewpoint, which was informed by extant literature and focus groups, including 20 BPM experts from academia and practice. Findings We identify ten principles which represent a set of capabilities essential for mastering contemporary and future challenges in BPM. Their antonyms signify potential roadblocks and bad practices in BPM. We also identify a set of open research questions that can guide future BPM research. Research limitation/implication Our findings suggest several areas of research regarding each of the identified principles of good BPM. Also, the principles themselves should be systematically and empirically examined in future studies. Practical implications – Our findings allow practitioners to comprehensively scope their BPM initiatives and provide a general guidance for BPM implementation. Moreover, the principles may also serve to tackle contemporary issues in other management areas. Originality/value This is the first paper that distills principles of BPM in the sense of both good and bad practice recommendations. The value of the principles lies in providing normative advice to practitioners as well as in identifying open research areas for academia, thereby extending the reach and richness of BPM beyond its traditional frontiers.

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This Handbook has been specifically designed for academic and professional staff responsible for managing first year students and curriculum and co-curricular programs at QUT. As well as presenting examples of good practice, the handbook provides a brief overview of QUT’s First Year Experience Program, a summary of QUT’s First Year Experience and Retention Policy and the Transition Pedagogy that frames both curricular and co-curricular activities. We hope you find this resource both useful and informative.

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The question concerning what makes for good BPM is often raised. A recent call from Paul Harmon on the BPTrends Discussion LinkedIN Group for key issues in BPM received 189 answers within two months, with additional answers still appearing. I have teamed up with a number of BPM researchers and practitioners to bring together our joint experience in a BPM workshop at the University in Liechtenstein in 2013, where we developed ten principles of good BPM, later published in Business Process Management Journal (vom Brocke et al., 2014). The paper, which has received considerable attention in academia, was ranked the journal’s most downloaded paper the month it was published. Slides on Slideshare that provide a brief summary of the paper have been accessed more than 3,000 times since they were first put online in March 2014. Given the importance of the topic–what makes for good BPM–and the positive response to the ten principles, I wrote this note with the co-authors of the original BPMJ paper to outline the ten principles and illustrate how to use them in practice. We invite all readers to engage in this discussion via any channel they find appropriate.

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BACKGROUND Globally there are emerging trends for non-medical health professionals to expand their scope of practice into prescribing. The NPS Prescribing Competencies Framework and the Health Professionals Prescribing Pathway Program are recent initiatives to assist with implementation of prescribing for allied health professionals (AHPs). For AHPs to become prescribers, training programmes must be designed to extend their knowledge of medicines information and medicine management principles with the aim of optimising medicines related outcomes for patients. AIM To explore the understanding and confidence in clinical therapeutic choices for patient management of those AHPs enrolled in the Allied Health Prescribing Training Program Module One: Introduction to clinical therapeutics for prescribers, delivered by Queensland University of Technology, Brisbane. METHOD A pre-post survey was developed to explore key themes around understanding and confidence in selecting therapeutic choices for patients with varying complexities of conditions. Data were collected from participants in week one and 13 of the module via an online survey using a five-point Likert scale (1 = Strongly Agree (SA) to 5 = Strongly Disagree (SD)). RESULTS In the pre-Module survey the AHPs had a limited degree (D/SD) of understanding and confidence regarding the safe and effective use of medicines and appropriate therapeutic choices for managing patients, particularly with complex patients. This improved significantly in the post Module survey (A/SA).

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Magnetic resonance is a well-established tool for structural characterisation of porous media. Features of pore-space morphology can be inferred from NMR diffusion-diffraction plots or the time-dependence of the apparent diffusion coefficient. Diffusion NMR signal attenuation can be computed from the restricted diffusion propagator, which describes the distribution of diffusing particles for a given starting position and diffusion time. We present two techniques for efficient evaluation of restricted diffusion propagators for use in NMR porous-media characterisation. The first is the Lattice Path Count (LPC). Its physical essence is that the restricted diffusion propagator connecting points A and B in time t is proportional to the number of distinct length-t paths from A to B. By using a discrete lattice, the number of such paths can be counted exactly. The second technique is the Markov transition matrix (MTM). The matrix represents the probabilities of jumps between every pair of lattice nodes within a single timestep. The propagator for an arbitrary diffusion time can be calculated as the appropriate matrix power. For periodic geometries, the transition matrix needs to be defined only for a single unit cell. This makes MTM ideally suited for periodic systems. Both LPC and MTM are closely related to existing computational techniques: LPC, to combinatorial techniques; and MTM, to the Fokker-Planck master equation. The relationship between LPC, MTM and other computational techniques is briefly discussed in the paper. Both LPC and MTM perform favourably compared to Monte Carlo sampling, yielding highly accurate and almost noiseless restricted diffusion propagators. Initial tests indicate that their computational performance is comparable to that of finite element methods. Both LPC and MTM can be applied to complicated pore-space geometries with no analytic solution. We discuss the new methods in the context of diffusion propagator calculation in porous materials and model biological tissues.

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The “Guiding Principles on Business and Human Rights: Implementing the United Nations ‘Protect, Respect and Remedy Framework’” (the Guiding Principles), endorsed by The United Nations Human Rights Council on 16 June 2011, outline obligations for nation states that currently exist under international law and provide the first authoritative reference point for corporations’ human rights responsibilities. Of the 30 principles endorsed, half relate directly to business. The Guiding Principles have far-reaching implications for all businesses, both small and large, and represent one of the most significant developments in corporate governance this century. In response to a recognition of the potential impacts of the Guiding Principles on corporate governance, the Institute of Chartered Accountants in Australia provided La Trobe Business School with grant funding to undertake groundbreaking research on the implications of the Guiding Principles for management and accounting systems within corporate Australia. This report represents the outcome of the study.

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In 2003 Robert Fardon was the first prisoner to be detained under the Dangerous Prisoners (Sexual Offenders) Act 2003 (Qld), the first of the new generation preventive detention laws enacted in Australia and directed at keeping sex offenders in prison or under supervision beyond the expiry of their sentences where a court decides, on the basis of psychiatric assessments, that unconditional release would create an unacceptable risk to the community. A careful examination of Fardon’s case shows the extent to which the administration of the regime was from the outset governed by politics and political calculation rather than the logic of risk management and community protection. In 2003 Robert Fardon was the first person detained under the Dangerous Prisoners (Sexual Offenders) Act 2003 (Qld) (hereafter DPSOA), a newly enacted Queensland law aimed at the preventive detention of sex offenders. It was the first of a new generation of such laws introduced in Australia, now also in force in NSW, Western Australia and Victoria. The laws have been widely criticized by lawyers, academics and others (Keyzer and McSherry 2009; Edgely 2007). In this article I want to focus on the details of how the Queensland law was administered in Fardon’s case, he being perhaps the most well-known prisoner detained under such laws and certainly the longest held. It will show, I hope, that seemingly abstract rule of law principles invoked by other critics are not simply abstract: they afford a crucial practical safeguard against the corruption of criminal justice in which the ends both of community protection and of justice give way to opportunistic exploitation of ‘the mythic resonance of crime and punishment for electoral purposes’ (Scheingold 1998: 888).

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As conservatoire-style dance teaching has traditionally utilised a hierarchical approach through which the student must conform to the ideal requirements of the conventional technique, current discourse is beginning to question how dance training can develop technical acuity without stifling students' ability to engage creatively. In recent years, there has been growing interest in the field of somatics and its relationship to tertiary dance training due to the understanding that this approach supports creative autonomy by radically repositioning the student's relationship to embodied learning, skill acquisition, enquiry and performance. This research addresses an observable disjuncture between the skills of dancers graduating from tertiary training and Australian dance industry needs, which increasingly demand the co-creative input of the dancer in choreographic practice. Drawing from Action Research, this paper will discuss a project which introduces somatic learning approaches, primarily from Feldenkrais Method and Hanna Somatics, to first-year dance students in their transition into tertiary education. This paper acknowledges previous research undertaken, most specifically the Somdance Manual by the University of Western Sydney, while directing focus to the first-year student transition from private dance studio training into the pre-professional arena.