Electronic structures of 4d transition metal monoxides by density functional theory

Bond distances, dissociation energies, ionization potentials and electron affinities of 4d transition metal monoxides from YO to CdO and their positive and negative ions were studied by use of density functional methods B3LYP, BLYP, B3PW91, BPW91, B3P86, BP86, SVWN, MPW1PW91 and PBE1PBE. It was found that calculated properties are highly dependent on the functionals employed, especially for dissociation energy. For most neutral species, pure density functionals BLYP, BPW91 and BP86 have good performance in predicting dissociation energy than hybrid density functionals B3LYP, B3PW91 and B3P86. In addition, BLYP gives the largest bond distance compared with other density functional methods, while SVWN gives shortest bond distance, largest dissociation energy and electron affinity. For the ground state, the spin multiplicity of the charged species can be obtained by +/- 1 of their corresponding neutral species.

Electronic structures of 3d-metal mononitrides

Bond distances, vibrational frequencies, electron affinities, ionization potentials, and dissociation energies of the title molecules in neutral, positively, and negatively charged ions were studied by use of density functional methods B3LYP, BLYP, BHLYP, BPW91, and B3PW91. The calculated results are compared with experiments and previous theoretical studies. It was found that the calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy and vibrational frequency. For neutral species, pure density functional methods BLYP and BPW91 have relatively good performance in reproducing the experimental bond distance and vibrational frequency. For cations, hybrid exchange functional methods B3LYP and B3PW91 are good in predicting the dissociation energy. For both neutral and charged species, BHLYP tends to give smaller dissociation energy.

Managanese and dicopper complexes for bioinspired oxidation reactions: catalytic and mechanistic studies on C-H and C=C oxidations

Enzymes are high-weight molecules which catalyze most of the metabolic processes in living organisms. Very often, these proteins contain one or more 1st row transition metal ions in their active center (Fe, Cu, Co, Mn, Zn, etc.), and are known as metalloenzymes or metalloproteins. Among these, metalloenzymes that activate molecular oxygen and use it as terminal oxidant stand out because of the wide range of catalyzed reactions and their exquisite selectivity. In this PhD dissertation we develop low-weight synthetic bioinspired complexes that can mimic structural and/or functional features of the active center of oxigenases. In the first part, we describe the use of unsymmetric dinuclear Cu complexes which are capable of performing the oxidation of phenols and phenolates in a analogous manner of the tyrosinase protein. In the second part, we describe the use of mononuclear manganese complexes in the oxidation of alcanes and alquenes.

The generator coordinate method in the unrestricted Hartree-Fock formalism

The generator coordinate method was implemented in the unrestricted Hartree-Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight functions show a similar behavior to those found in the generator coordinate restricted Hartree-Fock method, i.e., they are smooth, continuous, and tend to zero in the limits of integration. Moreover, the weight functions obtained are different for spin-up and spin-down electrons what is a result from spin polarization. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

Determinants of driver vs. second row occupant posture modelling

Digital human modeling (DHM), as a convenient and cost-effective tool, is increasingly incorporated into product and workplace design. In product design, it is predominantly used for the development of driver-vehicle systems. Most digital human modeling software tools, such as JACK, RAMSIS and DELMIA HUMANBUILDER provide functions to predict posture and positions for drivers with selected anthropometry according to SAE (Society of Automotive Engineers) Recommended Practices and other ergonomics guidelines. However, few studies have presented 2nd row passenger postural information, and digital human modeling of these passenger postures cannot be performed directly using the existing driver posture prediction functions. In this paper, the significant studies related to occupant posture and modeling were reviewed and a framework of determinants of driver vs. 2nd row occupant posture modeling was extracted. The determinants which are regarded as input factors for posture modeling include target population anthropometry, vehicle package geometry and seat design variables as well as task definitions. The differences between determinants of driver and 2nd row occupant posture models are significant, as driver posture modeling is primarily based on the position of the foot on the accelerator pedal (accelerator actuation point AAP, accelerator heel point AHP) and the hands on the steering wheel (steering wheel centre point A-Point). The objectives of this paper are aimed to investigate those differences between driver and passenger posture, and to supplement the existing parametric model for occupant posture prediction. With the guide of the framework, the associated input parameters of occupant digital human models of both driver and second row occupant will be identified. Beyond the existing occupant posture models, for example a driver posture model could be modified to predict second row occupant posture, by adjusting the associated input parameters introduced in this paper. This study combines results from a literature review and the theoretical modeling stage of a second row passenger posture prediction model project.

Taken in 1894. 4th Grade, 1st Ward

Also on mount: Harold D. Wines. 8 yrs. old. 2nd from left, bottom row.

Introduction to the Proceedings of the 1st EDOC 2009 Workshop on Service-Oriented Business Networks and Ecosystems (SOBNE '09)

The first Workshop on Service-Oriented Business Networks and Ecosystems (SOBNE ’09) is held in conjunction with the 13th IEEE International EDOC Conference on 2 September 2009 in Auckland, New Zealand. The SOBNE ’09 program includes 9 peer-reviewed papers (7 full and 2 short papers) and an open discussion session. This introduction to the Proceedings of SOBNE ’09 starts with a brief background of the motivation for the workshop. Next, it contains a short description of the peer-reviewed papers, and finally, after some concluding statements and the announcement of the winners of the Best Reviewer Award and the Most Promising Research Award, it lists the members of the SOBNE ’09 Program Committee and external reviewers of the workshop submissions.

Histology challenge : an interactive program for 1st year students

Our students come from diverse backgrounds. They need flexibility in their learning, and opportunities to review aspects of curriculum they are less confident with. An online teaching and learning programme called the Histology Challenge has been developed to supplement learning experiences offered in several first year anatomy and anatomy & physiology units at QUT. The programme is designed to be integrated with the existing Blackboard sites. The Histology Challenge emphasises the foundation concept that a complex system, such as the human body, can be better understood by examining its simpler components. The tutorial allows students to examine the cells and tissues which ultimately determine structural and functional properties of body organs. The program is interactive, asking students to make decisions and choices, demonstrating an integrated understanding of systemic and cellular aspects. It provides users with the ability to progress at their own pace and to test their understanding and knowledge. For the developer the learning activity can be easily controlled and modified via the use of text files. There are several key elements of this programme, designed to promote specific aspects of student learning. Minimum text is used, instead there is a strong emphasis on instructive artwork and original, high quality histology images presented within a framework that reinforces learning and promotes problem solving skills.

Teaching middle years : rethinking curriculum, pedagogy and assessment [1st ed.]

The middle years of schooling are increasingly recognised as a crucial stage in students' lives, one that has significant consequences for ongoing educational success. International research indicates that young adolescents benefit from programs designed especially for their needs, and the middle years have become an important reform issue for education systems. Teaching Middle Years offers a systematic overview of the philosophy, principles and issues in middle schooling. It includes contributions from academics and school-based practitioners on intellectual and emotional development in early adolescence, pedagogy, curriculum and assessment of middle years students. Written for teachers, student teachers, education leaders and policy makers, Teaching Middle Years is an essential resource for anyone involved in educating young adolescents. Teaching Middle Years is the first comprehensive Australian book to match and surpass the quality of many overseas publications.'

The subtropical row house charrette

Current urban development in South East Queensland (SEQ) is impacted by a number of factors: growth and sprawl eroding subtropical character and identity; changing demographics and housing needs; lack of developable land; rising transport costs; diminishing fresh water supply; high energy consumption; and generic building designs which ignore local climate, landscape and lifestyle conditions. The Subtropical Row House project sought to research ‘best practice’ planning and design for contemporary and future needs for urban development in SEQ, and stimulate higher-density housing responses that achieve sustainable, low-energy and low water outcomes and support subtropical character and identity by developing a workable new typology for homes that the local market can adopt. The methodology was that of charrette, an established methodology in architecture and design. Four leading Queensland architectural firms were invited to form multidisciplinary creative teams. During the two-day charrette, the teams visited a selected greenfield site, defined the problems and issues, developed ideas and solutions, and benchmarked performance of designs using the Australian Green Building Council’s Pilot Green Star Multi-Unit residential tool. Each of the four resulting designs simultaneously express a positive relationship with climate and place by demonstrating: suitability for the subtropical climate; flexibility for a diversity of households; integrated building/site/vegetation strategies; market appeal to occupants and developers; affordability in operation; constructability by ‘domestic’ builders; and reduced energy, water and wastage. The project was awarded a Regional Commendation by the Australian Institute of Architects.

Knowledge-Intensive Business Processes: Proceedings of the 1st International Workshop on Knowledge-intensive Business Processes [CEUR Workshop Proceedings, Volume 861]

Nowadays, Workflow Management Systems (WfMSs) and, more generally, Process Management Systems (PMPs) are process-aware Information Systems (PAISs), are widely used to support many human organizational activities, ranging from well-understood, relatively stable and structures processes (supply chain management, postal delivery tracking, etc.) to processes that are more complicated, less structured and may exhibit a high degree of variation (health-care, emergency management, etc.). Every aspect of a business process involves a certain amount of knowledge which may be complex depending on the domain of interest. The adequate representation of this knowledge is determined by the modeling language used. Some processes behave in a way that is well understood, predictable and repeatable: the tasks are clearly delineated and the control flow is straightforward. Recent discussions, however, illustrate the increasing demand for solutions for knowledge-intensive processes, where these characteristics are less applicable. The actors involved in the conduct of a knowledge-intensive process have to deal with a high degree of uncertainty. Tasks may be hard to perform and the order in which they need to be performed may be highly variable. Modeling knowledge-intensive processes can be complex as it may be hard to capture at design-time what knowledge is available at run-time. In realistic environments, for example, actors lack important knowledge at execution time or this knowledge can become obsolete as the process progresses. Even if each actor (at some point) has perfect knowledge of the world, it may not be certain of its beliefs at later points in time, since tasks by other actors may change the world without those changes being perceived. Typically, a knowledge-intensive process cannot be adequately modeled by classical, state of the art process/workflow modeling approaches. In some respect there is a lack of maturity when it comes to capturing the semantic aspects involved, both in terms of reasoning about them. The main focus of the 1st International Workshop on Knowledge-intensive Business processes (KiBP 2012) was investigating how techniques from different fields, such as Artificial Intelligence (AI), Knowledge Representation (KR), Business Process Management (BPM), Service Oriented Computing (SOC), etc., can be combined with the aim of improving the modeling and the enactment phases of a knowledge-intensive process. The 1st International Workshop on Knowledge-intensive Business process (KiBP 2012) was held as part of the program of the 2012 Knowledge Representation & Reasoning International Conference (KR 2012) in Rome, Italy, in June 2012. The workshop was hosted by the Dipartimento di Ingegneria Informatica, Automatica e Gestionale Antonio Ruberti of Sapienza Universita di Roma, with financial support of the University, through grant 2010-C26A107CN9 TESTMED, and the EU Commission through the projects FP7-25888 Greener Buildings and FP7-257899 Smart Vortex. This volume contains the 5 papers accepted and presented at the workshop. Each paper was reviewed by three members of the internationally renowned Program Committee. In addition, a further paper was invted for inclusion in the workshop proceedings and for presentation at the workshop. There were two keynote talks, one by Marlon Dumas (Institute of Computer Science, University of Tartu, Estonia) on "Integrated Data and Process Management: Finally?" and the other by Yves Lesperance (Department of Computer Science and Engineering, York University, Canada) on "A Logic-Based Approach to Business Processes Customization" completed the scientific program. We would like to thank all the Program Committee members for the valuable work in selecting the papers, Andrea Marrella for his valuable work as publication and publicity chair of the workshop, and Carola Aiello and the consulting agency Consulta Umbria for the organization of this successful event.

Child car restraints : mandating type and seating row according to age with positive effect in regional city in Queensland, Australia

Road trauma is a leading cause of child injury worldwide. In highly motorised countries, injury as a passenger represents a major proportion of all child road deaths and hospitalisations. Australia is no exception, particularly since there are high levels of private motor vehicle travel to school in most Australian states. Recently the legislation governing the type of car restraints required for children aged under 7 years has changed in Australia, aligning requirements better with accepted best practice. However, it is unclear what effect these changes have had on children’s seating positions or the types of restraints used. A mixed methods evaluation of the impact of the new legislation on compliance was conducted at three times: baseline (Time 1); after announcement that changes were going to be implemented but before enforcement began (Time 2); and after enforcement commenced (Time 3). Measures of compliance were obtained using two methods: road-side observations of vehicles with child passengers; and parental self-report (intercept interviews conducted at Time 2 and Time 3 only). Results from the observations suggested an overall positive effect. Proportions of children occupying front seats decreased overall and use of dedicated child seats increased to almost 40% of the observed children by Time 3. However, almost a quarter of the children observed still occupied front seats. These results differed from those of the interview study where almost no children were reported as usually travelling in the front seat, and reported use of dedicated restraints with children was almost 90%, over twice that of the observations.