Homo- and heteronuclear meso,meso-(E)-Ethene-1,2-diyl-Linked Diporphyrins : preparation, X-ray crystal structure, electronic absorption and emission spectra and density functional theory calculations

Homo-and heteronuclear meso,meso-(E)-ethene-1,2-diyl-linked diporphyrins have been prepared by the Suzuki coupling of porphyrinylboronates and iodovinylporphyrins. Combinations comprising 5,10,15-triphenylporphyrin (TriPP) on both ends of the ethene-1,2-diyl bridge M 210 (M 2=H 2/Ni, Ni 2, Ni/Zn, H 4, H 2Zn, Zn 2) and 5,15-bis(3,5-di-tert-butylphenyl)porphyrinato-nickel(II) on one end and H 2, Ni, and ZnTriPP on the other (M 211), enable the first studies of this class of compounds possessing intrinsic polarity. The compounds were characterized by electronic absorption and steady state emission spectra, 1H NMR spectra, and for the Ni 2 bis(TriPP) complex Ni 210, single crystal X-ray structure determination. The crystal structure shows ruffled distortions of the porphyrin rings, typical of Ni II porphyrins, and the (E)-C 2H 2 bridge makes a dihedral angle of 50° with the mean planes of the macrocycles. The result is a stepped parallel arrangement of the porphyrin rings. The dihedral angles in the solid state reflect the interplay of steric and electronic effects of the bridge on interporphyrin communication. The emission spectra in particular, suggest energy transfer across the bridge is fast in conformations in which the bridge is nearly coplanar with the rings. Comparisons of the fluorescence behaviour of H 410 and H 2Ni10 show strong quenching of the free base fluorescence when the complex is excited at the lower energy component of the Soret band, a feature associated in the literature with more planar conformations. TDDFT calculations on the gas-phase optimized geometry of Ni 210 reproduce the features of the experimental electronic absorption spectrum within 0.1 eV. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Contextualising learning for a real-world university: how an inverted curriculum in the first year can help better student retention

An identified issue within higher education is the high rates of student attrition after the first year, especially in the STEM disciplines. To address this issue, it is essential to reexamine and redesign the first year curriculum to engage and retain the students' interests while also scaffolding their learning experience. This session reports on an initiative based on the principles of the “inverted curriculum” within the Bachelor of Technology (BIT) course at the Queensland University of Technology (QUT) that began in 2009 and has resulted in a reduction in first-year attrition rates from 18% in 2008 to 10% in 2009 and 2010 despite a growth in student intake of 15% to 40% in the past two years. We present the process and methods that helped achieve this and initiate a discussion on the innovations that are possible within this concept of inverted curriculum and how it can be implemented.

Like our page : using Facebook to support first year students in their transition to higher education

Facebook is approaching ubiquity in the social habits and practice of many students. However, its use in higher education has been criticised (Maranto & Barton, 2010) because it can remove or blur academic boundaries. Despite these concerns, there is strong potential to use Facebook to support new students to communicate and interact with each other (Cheung, Chiu, & Lee, 2010). This paper shows how Facebook can be used by teaching staff to communicate more effectively with students. Further, it shows how it can provide a way to represent and include beginning students’ thoughts, opinions and feedback as an element of the learning design and responsive feed-forward into lectures and tutorial activities. We demonstrate how an embedded social media strategy can be used to complement and enhance the first year curriculum experience by functioning as a transition device for student support and activating Kift’s (2009) organising principles for first year curriculum design.

C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C0.5(BN)0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C0.5(BN)0.5 NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C0.5(BN)0.5 SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C0.5(BN)0.5 nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices.

The application of a set of principles to safeguard student learning engagement

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.

First principle study of hydrogenation of MgB2 : an important step toward reversible hydrogen storage in the coupled LiBH4/MgH2 system

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.

First principle studies of zigzag AlN nanoribbon

Ab initio density functional calculations were performed to study the geometry and electronic structure of a prototypical zigzag AlN nanoribbon. We find that H-terminated zigzag 10-AlN nanoribbons have a non-direct band gap and are nonmagnetic. When a transverse electric field is applied, the band gap decreases monotonically with the strength of field E. Zigzag AlN nanoribbons with the N edge unpassivated display strong spin-polarization close to the Fermi level, which will result in spin-anisotropic transport. These results suggest potential applications for the development of AlN nanoribbon-based nanoelectronics applications.

First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon

Structural and electronic properties have been studied for Boron Nitride nanoribbons (BNNR) with both zigzag and armchair shaped edge (Z-BNNR and A-BNNR) by first-principle spin-polarized total energy calculations. We found that the energy band gap of Z-BNNR is indirect and decreases monotonically with the increasing ribbon width, whereas direct energy band gap oscillation was observed for A-BNNRs. Additionally, C-substitution at either single boron or nitrogen atom site in BNNRs could induce spontaneous magnetization. Our results could be potentially useful to design magnetic nano-devices based on BNNRs.

First-principle studies of the formation and diffusion of hydrogen vacancies in magnesium hydride

Ab initio density functional theory (DFT) calculations are performed to study the formation and diffusion of hydrogen vacancies on MgH2(110) surface and in bulk. We find that the formation energies for a single H-vacancy increase slightly from the surface to deep layers. The energies for creating adjacent surface divancacies at two inplane sites and at an inplane and a bridge site are even smaller than that for the formation of a single H-vacancy, a fact that is attributed to the strong vacancy−vacancy interactions. The diffusion of an H-vacancy from an in-plane site to a bridge site on the surface has the smallest activation barrier calculated at 0.15 eV and should be fast at room temperature. The activation barriers computed for H-vacancy diffusion from the surface into sublayers are all less than 0.70 eV, which is much smaller than the activation energy for desorption of hydrogen on the MgH2(110) surface (1.78−2.80 eV/H2). This suggests that surface desorption is more likely than vacancy diffusion to be rate determining, such that finding effective catalyst on the MgH2 surface to facilitate desorption will be very important for improving overall dehydrogenation performance.

First-principle study of adsorption of hydrogen on ti-doped Mg(0001) surface

Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H2 molecules, respectively). Additionally, a molecular adsorption state of H2 above the Ti atom is observed for the first time and is attributed to the polarization of the H2 molecule by the Ti cation. Our results parallel recent findings for H2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

Guanxi as complex adaptive system : definition, description and underlying principles

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.

12 principles for the effective supervision of creative practice higher research degrees, dispatches from the field

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.

The first year experience : looking back to inform the future

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.

Ten principles of good business process management

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.

Transition Pedagogy Handbook : A Good Practice Guide for Policy and Practice in the First Year Experience at QUT

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.