Theoretical and experimental studies on the electronic, optical, and structural properties of poly-pyrrole-2-carboxylic acid films

A theoretical approach is used here to explain experimental results obtained from the electrosynthesis of polypyrrole-2-carboxylic acid (PPY-2-COOH) films in nonaqueous medium. An analysis of the Fukui function (reactivity index) indicates that the monomer (pyrrole-2-carboxylic acid, PY-2-COOH), and dimers and trimers are oxidized in the C4 or C5 positions of the heterocyclic ring of the PY-2-COOH structure. After calculating the heat of formation using semiempirical Austin Model 1 post-Hartree-Fock parameterization for dimer species, both C4 and C5 positions adjacent to the aromatic rings of PPY-2-COOH were considered the most susceptible ones to oxidative coupling reactions. The ZINDO-S/CI semiempirical method was used to simulate the electronic transitions typically seen in the UV-VIS-NIR range in monomer and oligomers with different conjugation lengths. The use of an electrochemical quartz crystal microbalance provides sufficient information to propose a polymerization mechanism of PY-2-COOH based on molecular modeling and experimental results.

Reconstruction and analysis of the NF-kB pathway interactome: a systems biology approach

Background. One of the phenomena observed in human aging is the progressive increase of a systemic inflammatory state, a condition referred to as “inflammaging”, negatively correlated with longevity. A prominent mediator of inflammation is the transcription factor NF-kB, that acts as key transcriptional regulator of many genes coding for pro-inflammatory cytokines. Many different signaling pathways activated by very diverse stimuli converge on NF-kB, resulting in a regulatory network characterized by high complexity. NF-kB signaling has been proposed to be responsible of inflammaging. Scope of this analysis is to provide a wider, systemic picture of such intricate signaling and interaction network: the NF-kB pathway interactome. Methods. The study has been carried out following a workflow for gathering information from literature as well as from several pathway and protein interactions databases, and for integrating and analyzing existing data and the relative reconstructed representations by using the available computational tools. Strong manual intervention has been necessarily used to integrate data from multiple sources into mathematically analyzable networks. The reconstruction of the NF-kB interactome pursued with this approach provides a starting point for a general view of the architecture and for a deeper analysis and understanding of this complex regulatory system. Results. A “core” and a “wider” NF-kB pathway interactome, consisting of 140 and 3146 proteins respectively, were reconstructed and analyzed through a mathematical, graph-theoretical approach. Among other interesting features, the topological characterization of the interactomes shows that a relevant number of interacting proteins are in turn products of genes that are controlled and regulated in their expression exactly by NF-kB transcription factors. These “feedback loops”, not always well-known, deserve deeper investigation since they may have a role in tuning the response and the output consequent to NF-kB pathway initiation, in regulating the intensity of the response, or its homeostasis and balance in order to make the functioning of such critical system more robust and reliable. This integrated view allows to shed light on the functional structure and on some of the crucial nodes of thet NF-kB transcription factors interactome. Conclusion. Framing structure and dynamics of the NF-kB interactome into a wider, systemic picture would be a significant step toward a better understanding of how NF-kB globally regulates diverse gene programs and phenotypes. This study represents a step towards a more complete and integrated view of the NF-kB signaling system.

Anti-Americanism in Europe: Theoretical Mechanisms and Empirical Evidence

One of the most popular explanations for post-9/11 anti-Americanism argues that resentment against America and Americans is mainly a function of the US government’s unpopular actions. The present article challenges this interpretation: first, it argues that neither the vitality of the resentment in times when the United States had no influence in the respective parts of the world nor its recent radical manifestations are accounted for in a political reductionist framework. In fact, specific traditions of anti-Americanism have an influence on the negative attitudes observed today, as a comparison between Britain, France, Germany, and Poland reveals. Second, this article suggests an alternative theoretical approach. Anti-Americanism can be explained by two basic mechanisms: it functions as a strategy to project denied and disliked self-concepts onto an external object, and it offers an interpretation frame for complex social processes that allows to reduce cognitive dissonance. Multivariate analyses based on empirical data collected in the Pew surveys of 2002 and 2007 show the fruitfulness of our theoretical approach.

Contextualización teórica del acto pedagógico en la enseñanza y el aprendizaje del proyecto arquitectónico: el caso de la E.T.S.A.M.

El taller de proyectos constituye el núcleo de la enseñanza arquitectónica. Estudiar sus procesos educativos en la actualidad implica la contextualización teórica del acto educativo y la revisión histórica de la evolución de su estructura social. Esta estructura, es heredera de la larga tradición del taller donde los maestros de obra, artesanos, arquitectos y artistas, se ocupaban desde siempre de la enseñanza de la construcción, de la artesanía, del diseño arquitectónico y del arte. Los aprendices se sometían a la autoridad de sus maestros y pasaban horas practicando, produciendo y aprendiendo junto a ellos. Con la aparición de las primeras Academias de arte y posteriormente de arquitectura, se evidenció un progresivo interés de los Estados hacía los productos artísticos y arquitectónicos. La consideración de las artes y de la arquitectura como proyecto estatal, supuso la construcción lenta, pero consolidable, de un proyecto educativo paralelo, coexistiendo simultáneamente con los talleres de los maestros, pero sin posibilidad de integración, hasta mucho más tarde. La “teoría”, que es de lo que se ocupaba la academia, con la “práctica” que es lo que se desarrollaba en el taller, no encontraban fácilmente la manera de encajarse y complementarse mutuamente en un proyecto educativo común. Las concepciones educativas de ambos, afrontaban la enseñanza y el aprendizaje desde puntos de vista también diferentes; mientras la Academia representaba el conocimiento validado y explicitado, en el taller se trabajaba con un conocimiento tácito e implícito. En la práctica artística del taller era donde se producía el aprendizaje mientras que en la Academia es donde se validaba. Esta estructura llegó en muchas ocasiones a situaciones extremas, no siendo casual que las más grandes crisis registradas en la historia de la enseñanza de las artes, coincidieran con un aumento de la distancia entre estas dos “instituciones”, talleres y academias. Por otra parte, parece que cualquier proyecto o concepto innovador, se ha fundado sobre la redistribución de estos equilibrios perdidos. En dicho contexto, en el campo de la educación y especialmente en el siglo XX, surge un debate que se estructura en base a los fines de la educación, contemplando dos posturas bien diferenciadas. Una de ellas sostiene como fin primordial de la educación, el desarrollo de la conciencia y la reciprocidad social del individuo. La otra, fija como fin el desarrollo de su singularidad. La búsqueda del equilibrio entre ambas, parte del interés por fomentar el crecimiento de lo que cada ser humano posee de individual, armonizándolo con la unidad orgánica del grupo social al que pertenece (Read 2010, 33). Sobre esta tensión se han basado muchos de los discursos pedagógicos y especialmente los aquí usados. La estructura social en los talleres de proyectos arquitectónicos, presenta hoy día una máxima integración entre las dos instituciones, el taller y la Academia, tanto a nivel del espacio, donde tiene lugar la enseñanza, como a nivel conceptual y pedagógico. Los talleres de proyectos poseen un formato de enseñanza y aprendizaje que constituye un paradigma (Schön, 2008) no solo dentro, sino también fuera del campo arquitectónico. Bajo este formato se complementa el aprendizaje práctico con el teórico y la producción, con la validación del conocimiento. Aunque tal estructura pedagógica presenta importantes variaciones entre unas escuelas de arquitectura y otras, los principales procesos que tienen lugar, son lo suficientemente similares, como para poder ser examinados desde una perspectiva común. Esta investigación, estudia el taller de proyectos desde un aspecto pedagógico, que contempla tanto los discursos educativos, como la historia de la evolución del taller como constructo social. El análisis se estructura sobre los elementos fundantes del acto didáctico: un sujeto que aprende, un sujeto que enseña, un método, la estrategia o procedimiento a través del que se enseña, un contenido y el propio acto docente (Sánchez Cerezo, 1994, 530). Además, se han añadido otros dos elementos que se consideran fundamentales para llevar a cabo el estudio: el contexto de la enseñanza, tanto el tangible como el intangible y la evaluación de la enseñanza y del aprendizaje. El caso de estudio de la presente investigación se sitúa en la Escuela de Arquitectura de Madrid en la actualidad. Sin embargo, no se pretende generar un retrato exacto de esta institución sino utilizarla como ejemplo principal en el desarrollo de los capítulos del método, contenido, acto docente y contexto, en los que también se introducen ejemplos de otras escuelas de arquitectura que amplían los argumentos presentados que constituyen la contextualización teórica del acto pedagógico en los talleres de proyectos arquitectónicos. ABSTRACT Design studio constitutes the core of architectural education. To study its current educational processes involves a theoretical approach of its educational praxis and an historic revision of how its social structure evolved. This structure is inherited from the long tradition of the workshop in which master masons, craftsmen, architects and artists have always been in charge of teaching construction, crafts, architectural design and art. Apprentices were subjected to the authority of their teachers and spent hours practicing, producing and learning along with them. With the establishment of the first Academies of Art and later of Architecture, the interest of the State in artistic and architectural products started growing. The understanding of arts and architecture as a state project entailed the slow, but robust development of a parallel education project. This project coexisted with the masters’ workshops, without the possibility of integration between two, until much later. It was difficult to find a way to synthesize academic “theory” with workshop “practice”. The workshops’ and the Academy's conception about teaching and learning differed significantly. While the Academy represented a verified and explicit knowledge, the workshop worked with a tacit and implicit knowledge. The workshops produced education through artistic practice, while the the Academy organized and verified knowledge. This dual framework has on occasions reached extremes. It is no accident that the biggest known crises in the history of arts education coincide with an increase in the distance between these two "institutions", the workshops and Academies. Furthermore, it seems that most innovative concepts or projects have been founded on restoring the lost balance between the two. In this context, in the field of education, and especially during the 20th century, a debate that contemplated the purpose of education and resulted in two quite differentiated approaches, emerged,. One position claims as the primary purpose of education the development of social awareness and mutuality in individuals. The other approach sets as a purpose developing each student's uniqueness. The quest for the right balance between these two positions is based on the assumption that the general purpose of education is to foster the growth of what is individual in each human being, at the same time harmonizing the individuality thus educed with the organic unity of the social group to which the individual belongs (Read, 2010, 33). This tension forms the basis for many pedagogical discourses, especially the ones utilized in this dissertation. The social structure of architecture studios today demonstrates a very high level of integration between the two institutions, the workshop and the Academy, both in terms of space —where the teaching takes place— as well as on a conceptual and pedagogical level. Architecture studios today have developed a format for teaching and learning that has established a paradigm (Schön, 2008) , not only in architecture, but also in other fields. Under this paradigm, practical and theoretical learning, as well as production and verification of knowledge, complement each other. And although this pedagogical structure presents important variations among different schools of architecture, the principal processes that take place in the studio are sufficiently similar so as to be examined from a common perspective. This research examines the architecture studio from a pedagogical point of view, that takes into account both the educational discourses, as well as the historical evolution of the workshop as a social structure. The analysis presented here is structured on the fundamentals of the teaching act: an individual learning, an individual teaching, a method, strategy or procedure for teaching and learning, the content and the teaching act itself (Sánchez Cerezo, 1994, 530). Two extra elements that were considered essential for carrying out this study have also been added: the context in which teaching takes place, tangible as well as intangible, and the evaluation of teaching and learning. The Madrid School of Architecture in the present day served as a case study. However the aim is not to generate an accurate portrayal of this school but to use it as the principal example for the development of the chapters of method, content, teaching act and context. In addition to that, examples from other schools of architecture are introduced in order to further the presented arguments that constitute the theoretical contextualization of the pedagogical act in architecture studios.

Interpolação projetual : explorando o espaço de possibilidades entre a menor complexidade e o maior desempenho

Tese de doutoramento, Belas-Artes (Design de Equipamento), Universidade de Lisboa, Faculdade de Belas-Artes, 2016

Theoretical and numerical analysis of large-scale heat transfer problems with temperature-dependent pore-fluid densities

Purpose - In many scientific and engineering fields, large-scale heat transfer problems with temperature-dependent pore-fluid densities are commonly encountered. For example, heat transfer from the mantle into the upper crust of the Earth is a typical problem of them. The main purpose of this paper is to develop and present a new combined methodology to solve large-scale heat transfer problems with temperature-dependent pore-fluid densities in the lithosphere and crust scales. Design/methodology/approach - The theoretical approach is used to determine the thickness and the related thermal boundary conditions of the continental crust on the lithospheric scale, so that some important information can be provided accurately for establishing a numerical model of the crustal scale. The numerical approach is then used to simulate the detailed structures and complicated geometries of the continental crust on the crustal scale. The main advantage in using the proposed combination method of the theoretical and numerical approaches is that if the thermal distribution in the crust is of the primary interest, the use of a reasonable numerical model on the crustal scale can result in a significant reduction in computer efforts. Findings - From the ore body formation and mineralization points of view, the present analytical and numerical solutions have demonstrated that the conductive-and-advective lithosphere with variable pore-fluid density is the most favorite lithosphere because it may result in the thinnest lithosphere so that the temperature at the near surface of the crust can be hot enough to generate the shallow ore deposits there. The upward throughflow (i.e. mantle mass flux) can have a significant effect on the thermal structure within the lithosphere. In addition, the emplacement of hot materials from the mantle may further reduce the thickness of the lithosphere. Originality/value - The present analytical solutions can be used to: validate numerical methods for solving large-scale heat transfer problems; provide correct thermal boundary conditions for numerically solving ore body formation and mineralization problems on the crustal scale; and investigate the fundamental issues related to thermal distributions within the lithosphere. The proposed finite element analysis can be effectively used to consider the geometrical and material complexities of large-scale heat transfer problems with temperature-dependent fluid densities.

A novel and rational approach towards designing aluminium chelators

Aluminium (Al) is known to be neurotoxic and has been associated with the aetiology of Alzheimer's Disease. To date, only desferrioxamine (DFO), a trihydroxamic acid siderophore has been used in the clinical environment for the removal of Al from the body. However, this drug is expensive, orally inactive and is associated with many side effects. These studies employed a theoretical approach, with the use of quantum mechanics (QM) via semi-empirical molecular orbital (MO) calculations, and a practical approach using U87-MG glioblastoma cells as a model for evaluating the influence of potential chelators on the passage of aluminium into cells. Preliminary studies involving the Cambridge Structural Database (CSD) identified that Al prefers binding to bidentate ligands in a 3:1 manner, whereby oxygen was the exclusive donating atom. Statistically significant differences in M-O bond lengths when compared to other trivalent metal ions such as Fe3+ were established and used as an acceptance criterion for subsequent MO calculations. Of the semi-empirical methods parameterised for Al, the PM3 Hamiltonian was found to give the most reliable final optimised geometries of simple 3:1 Al complexes. Consequently the PM3 Hamiltonian was used for evaluating the Hf of 3:1 complexes with more complicated ligands. No correlation exists between published stability constants and individual parameters calculated via PM3 optimisations, although investigation of the dicarboxylates reveals a correlation of 0.961 showing promise for affinity prediction of closely related ligands. A simple and inexpensive morin spectrofluorescence assay has been developed and optimised producing results comparable to atomic absorption spectroscopy methods for the quantitative analysis of Al. This assay was used in subsequent in vitro models, initially on E. coli, which indicated that Al inhibits the antimicrobial action of ciprofloxacin, a potent quinolone antibiotic. Ensuing studies using the second model, U87-MG cells, investigated the influence of chelators on the transmembrane transport of Al, identifying 1,2-diethylhydroxypyridin-4-one as a ligand showing greatest potential for chelating Al in the clinical situation. In conclusion, these studies have explored semi-empirical MO Hamiltonians and an in-vitro U87-MG cell line, both as possible methods for predicting effective chelators of Al.

An investigation of management accounting control systems in the palm oil industry:a sociomaterial approach to practice change

The primary aim of this research is to understand what constitutes management accounting and control (MACs) practice and how these control processes are implicated in the day to day work practices and operations of the organisation. It also examines the changes that happen in MACs practices over time as multiple actors within organisational settings interact with each other. I adopt a distinctive practice theory approach (i.e. sociomateriality) and the concept of imbrication in this research to show that MACs practices emerge from the entanglement between human/social agency and material/technological agency within an organisation. Changes in the pattern of MACs practices happens in imbrication processes which are produced as the two agencies entangle. The theoretical approach employed in this research offers an interesting and valuable lens which seeks to reveal the depth of these interactions and uncover the way in which the social and material imbricate. The theoretical framework helps to reveal how these constructions impact on and produce modifications of MACs practices. The exploration of the control practices at different hierarchical levels (i.e. from the operational to middle management and senior level management) using the concept of imbrication process also maps the dynamic flow of controls from operational to top management and vice versa in the organisation. The empirical data which is the focus of this research has been gathered from a case study of an organisation involved in a large vertically integrated palm oil industry company in Malaysia specifically the refinery sector. The palm oil industry is a significant industry in Malaysia as it contributed an average of 4.5% of Malaysian Gross Domestic Product, over the period 1990 -2010. The Malaysian palm oil industry also has a significant presence in global food oil supply where it contributed 26% of the total oils and fats global trade in 2010. The case organisation is a significant contributor to the Malaysian palm oil industry. The research access has provided an interesting opportunity to explore the interactions between different groups of people and material/technology in a relatively heavy process food industry setting. My research examines how these interactions shape and are shaped by control practices in a dynamic cycle of imbrications over both short and medium time periods.

e-Learning, e-Practising and e-Tutoring: an Integrated Approach

In this paper is described a didactic methodology combining current e-learning methods and the support of Intelligent Agents technologies. The aim is to favor the synthesis among theoretical approach and based practical approach using the so-called Intelligent Agent, software that exploits the Artificial Intelligence and that operates as tutor, facilitating the consumers in the training operations. The paper illustrates how such new Intelligent Agent algorithm (IA) is used in the training of employees working in the transportation sector, thanks to the experience gained with the PARMENIDE project - Promoting Advanced Resources and Methodologies for New Teaching and Learning Solutions in Digital Education.

The Dialectics of Modernity - Recognizing Globalization. Studies on the Theoretical Perspectives of Globalization

The volume The Dialectics of Modernity - Recognizing Globalization. Studies on the Theoretical Perspectives of Globalization is the product of a work of that quarter of the century, which has been continuing, since 1989 up today, the true beginning of the globalization. Therefore, because that concept was not existing at that time, the work is not yet directed, in the first years, on the globalization itself. As it can be seen, this concept pushed through only in the second half of the nineties, when the concept could also be already statistically revealed in the world press. How a group of researchers from Hungary was enquirying during the nineties, according to partners of conversation at home and abroad, with whom one could talk about how the new world emerging with 1989 can actually be described, is a long story, the theory of which consists in the fact, that we apparently live in a world, where the most part of the people, even worse, even most of the intellectuals are hardly interested in how this one really looks like. On looking for partners, the circle of the authors of this volume was created. In Hungary, we quickly reached our limit (which much later did not prevent us from appearing, such as if we had always been living in the theoretically worked globalization). The French group around Jacques Poulain reacted the fastest way (and later around Francois de Bernard, with his particularly valuable homepage www.mondialisations.org), not much later the contact with the Russian colleagues around Alexandr Shumakov was created, in which Encyclopedia of the Globalization our contribution could already appear in 2003. On these traces, we came to the productive relationship with Leonid Grinin and Andrey Korotayev. Finally, we mention the Fürstenfeld's initiative, founded since 2009 with Melitta Becker's help in the framework of the Centre for the Interdisciplinary Research in this Austrian city. A relevant part of the author inside this book participated from the beginning in the work of the group. The individual contributions to this volume are linked together by a common interest in knowledge. This is the theoretical view of the phenomenon of the globalization. From the beginning, it was not further defined or limited to certain approaches, particularly an independent theory of the globalization was not intended. We started from the fact, that every legitimately revealed theoretical approach can contribute legitimately to a later theory of the globalization. In this way, the further contacts with Nico Stehr and the members of the Dresden group for the investigation of the security problems arose, mainly with Ernst Woit. Hegel defined the philosophy as the flight of the Owl of Minerva, which "begins its flight only with the falling twilight". Through the theoretical investigation of the globalization always becoming interdisciplinary, we wanted by no means to debate about this incomparable aphorism. We simply started from the conviction, that a new reality should not remain without any description.

The usefulness and appropriateness of a federalist perspective as a theoretical construct for the study of government and civics at the secondary level

This dissertation is the formulation of an argument for the incorporation of a liberated federalism perspective as the foundational theoretical construct for the teaching and study of American government and civics at the secondary level. The argument asserts that the history of the nation, in terms of its basic view of government, has developed from a traditional federalist view to a natural rights view. Instruction of government and politics has paralleled that development. The argument further asserts that the current dependence on the natural rights perspective has contributed and helped legitimize, however unintentionally, the excessive levels of individualism, self-absorption, and uncivil behavior that is being experienced in our society today.^ The argumentation follows the dialectic form presented by Hegel of thesis, antithesis, and synthesis. That is, the thesis argues that the traditional federalist perspective would serve as a viable construct for the teaching of government and civics. In this portion of the argument, the republican model of political reality is presented. The antithesis promotes the natural rights perspective and relies on the political systems model for its theoretical approach. Finally, the synthesis argues that a liberated federalism perspective should be the foundational construct. Here, the argument presents its own model as a theoretical construct that is designed to assist teachers and curriculum materials writers in the development of American government and civics lessons and materials. ^

“Currículo encarnado”: cartografia simbólica e afinidades pós-coloniais

This thesis has as main objective to reflect about the defining conceptual elements of the embodied curriculum concept, ident ified curriculum conception from the analysis about the rationality employed in the doctoral work of teacher Antonio Fernando Gouvê a da Silva, entitled The construction of the curriculum in popular critical perspective: the significant words to the context ualized practices , written and defended in the Postgraduate Program in Education: Curriculum, in the Pontifícia Catholic University of São Paulo, in 2004. We looked, also, on the problematization of the affinities between postcolonial theories – analytical perspectives towards the discussion about coloniality and their effect on contemporary social weaving – and the embodied curriculum concept. We argue that the reflections present in the aforementioned work bring an articulated curriculum concept based on three conceptual symbiotic elements, namely: negativity, dialogue and praxis, which, by endorsing the possibility of a curricular ingrained practice in the life context of the individuals, have some post - colonial inclinations that lead to the problematizat ion about the neo - colonial manifestations in curricular sphere, outlining a critique of the modus operandi of the colonialism, particularly, in its cultural and epistemic dimension from which the education is inseparable. For that, we used as methodologica l procedure the symbolic cartography, knowledge building strategy systematized by Boaventura de Sousa Santos, which allowed us to construct interpretive maps that enabled the symbolization of the universe which we longed to understand, that is, the concept ual categories mentioned above, which, in our view, underlie the concept of embodied curriculum. In this direction, we anchored ourselves in a meaningful dialogue with the theoretical approach of Paulo Freire and some of his interpreters regarding the disc ussion on curriculum, especially the reflections dev eloped by Antonio Fernando Gouvê a da Silva, and authors whose theoretical developments resonate in prospects for humanization, social justice and empowerment, among which we highlight: Theodor Adorno, Hug o Zemelman, Wilfred Carr, Adolfo Sánchez Vázquez, among others. We seek, in the same manner, on the contributions of authors considered post - colonial, as Hugo Achugar, Gayatri Spivak, Boaventura de Sousa Santos and Enrique Dussel, to name a few, the reason s why we consider the embodied curriculum as a place of political - pedagogical enunciation, conducive to an educational praxis that engages in a curricular work of reality translation in order to see what overwhelms it to, then, elicit the construction of a school curriculum as an awareness project for releasing in relation to what is unjust and inhumane. We consider, finally, that the success of this curriculum embodied translation implies a larger number of speakers mobilized in the production of knowledge that yearns for social emancipation and contribute to the enrichment of human capabilities as the maintenance of the life and the dignity of people.

Generalized atoms in molecules approach (GAIM approach)

This thesis involves two parts. The first is a new-proposed theoretical approach called generalized atoms in molecules (GAIM). The second is a computational study on the deamination reaction of adenine with OH⁻/nH₂O (n=0, 1, 2, 3) and 3H₂O. The GAIM approach aims to solve the energy of each atom variationally in the first step and then to build the energy of a molecule from each atom. Thus the energy of a diatomic molecule (A-B) is formulated as a sum of its atomic energies, EA and EB. Each of these atomic energies is expressed as, EA = Hᴬ + Vₑₑᴬᴬ + 1/2Vₑₑᴬ<>ᴮ EB = Hᴮ + Vₑₑᴮᴮ + 1/2Vₑₑᴬ<>ᴮ where; Hᴬ and Hᴮ are the kinetic and nuclear attraction energy of electrons of atoms A and B, respectively; Vₑₑᴬᴬ and Vₑₑᴮᴮ are the interaction energy between the electrons on atoms A and B, respectively; and Vₑₑᴬ<>ᴮ is the interaction energy between the electrons of atom A with the electrons of atom B. The energy of the molecule is then minimized subject to the following constraint, |ρA(r)dr + |ρB(r)dr = N where ρA(r) and ρB(r) are the electron densities of atoms A and B, respectively, and N is the number of electrons. The initial testing of the performance of GAIM was done through calculating dissociation curves for H₂, LiH, Li₂, BH, HF, HCl, N₂, F₂, and Cl₂. The numerical results show that GAIM performs very well with H₂, LiH, Li₂, BH, HF, and HCl. GAIM shows convergence problems with N₂, F₂, and Cl₂ due to difficulties in reordering the degenerate atomic orbitals Pₓ, Py, and Pz in N, F, and Cl atoms. Further work for the development of GAIM is required. Deamination of adenine results in one of several forms of premutagenic lesions occurring in DNA. In this thesis, mechanisms for the deamination reaction of adenine with OH⁻/nH₂O, (n = 0, 1, 2, 3) and 3H₂O were investigated. HF/6-31G(d), B3LYP/6-31G(d), MP2/6-31G(d), and B3LYP/6-31+G(d) levels of theory were employed to optimize all the geometries. Energies were calculated at the G3MP2B3 and CBS-QB3 levels of theory. The effect of solvent (water) was computed using the polarizable continuum model (PCM). Intrinsic reaction coordinate (IRC) calculations were performed for all transition states. Five pathways were investigated for the deamination reaction of adenine with OH⁻/nH₂O and 3H₂O. The first four pathways (A-D) begin with by deprotonation at the amino group of adenine by OH⁻, while pathway E is initiated by tautomerization of adenine. For all pathways, the next two steps involve the formation of a tetrahedral intermediate followed by dissociation to yield products via a 1,3-hydrogen shift. Deamination with a single OH⁻ has a high activation barrier (190 kJ mol⁻¹ using G3MP2B3 level) for the rate-determining step. Addition of one water molecule reduces this barrier by 68 kJ mol⁻¹ calculated at G3MP2B3 level. Adding more water molecules decreases the overall activation energy of the reaction, but the effect becomes smaller with each additional water molecule. The most plausible mechanism is pathway E, the deamination reaction of adenine with 3H₂O, which has an overall G3MP2B3 activation energy of 139 and 137 kJ mol⁻¹ in the gas phase and PCM, respectively. This barrier is lower than that for the deamination with OH⁻/3H₂O by 6 and 2 kJ mol⁻¹ in the gas phase and PCM, respectively.

Understanding sound art practice: a multidisciplinary approach

Sound art has a fragmented scholarship struggling to find appropriate terminology to understand and explain itself. In this context the practitioner’s perspective is often marginalised. This thesis seeks to develop new perspectives on contemporary sound practice, informed by a multi-disciplinary approach to auditory scholarship and interviews with Australian sound practitioners. The model that emerges describes an ecology of contemporary sound art where practitioners continually negotiate disciplinary and institutional boundaries while articulating distinctive models of listening and conceptions of sound. This thesis proposes a theoretical approach to sound art that recognises its interdisciplinarity as well as a distinctive engagement with the embodied experience of sound and listening.

The study process questionnaire : a revalidation study

The Study Process Questionnaire (Biggs, 1987) has been widely used in studies investigating learning behaviours in tertiary education. Many of the studies that have used the instrument have investigated the construct validity of the SPQ using a variety of factor analytic methods and techniques in an atheoretical way. Contrary to this method, Burnett and Dart (1997) argued that the hypothesised structure of a scale should be used when assessing the construct validity of an existing instrument. This study investigated the factor structure of the SPQ using a theoretical approach and found strong support for the three approaches to learning structure of the instrument.