261 resultados para Quantum Chemistry Calculation


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Enormous amounts of money and energy are being devoted to the development, use and organisation of computer-based scientific visualisations (e.g. animations and simulations) in science education. It seems plausible that visualisations that enable students to gain visual access to scientific phenomena that are too large, too small or occur too quickly or too slowly to be seen by the naked eye, or to scientific concepts and models, would yield enhanced conceptual learning. When the literature is searched, however, it quickly becomes apparent that there is a dearth of quantitative evidence for the effectiveness of scientific visualisations in enhancing students’ learning of science concepts. This paper outlines an Australian project that is using innovative research methodology to gather evidence on this question in physics and chemistry classrooms.

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The mineral schlossmacherite (H3O,Ca)Al3(AsO4,PO4,SO4)2(OH)6 , a multi-cation-multi-anion mineral of the beudantite mineral subgroup has been characterised by Raman spectroscopy. The mineral and related minerals functions as a heavy metal collector and is often amorphous or poorly crystalline, such that XRD identification is difficult. The Raman spectra are dominated by an intense band at 864 cm-1, assigned to the symmetric stretching mode of the AsO43- anion. Raman bands at 809 and 819 cm-1 are assigned to the antisymmetric stretching mode of AsO43- . The sulphate anion is characterised by bands at 1000 cm-1 (ν1), and at 1031, 1082 and 1139 cm-1 (ν3). Two sets of bands in the OH stretching region are observed: firstly between 2800 and 3000 cm-1 with bands observed at 2850, 2868, 2918 cm-1 and secondly between 3300 and 3600 with bands observed at 3363, 3382, 3410, 3449 and 3537 cm-1. These bands enabled the calculation of hydrogen bond distances and show a wide range of H-bond distances.

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The single crystal Raman spectra of natural mineral paulmooreite Pb2As2O5 from the Långban locality, Filipstad district, Värmland province, Sweden are presented for the first time. It is a monoclinic mineral containing an isolated [As2O5]4-. Depolarised and single crystal spectra of the natural and synthetic sample compare favorably and are characterized by strong bands around 186 and 140 cm-1 and three medium bands at 800 – 700 cm-1. Band assignments were made based on band symmetry and spectral comparison between experimental band positions and those resulting from Hartree-Fock calculation of an isolated [As2O5]4- ion. Spectral comparison was also made with lead arsenites such as synthetic PbAs2O4 and Pb2(AsO2)3Cl and natural finnemanite in order to determine the contribution of the terminal and bridging O in paulmooreite. Bands at 760 – 733 cm-1 were assigned to terminal As-O vibrations, whereas stretches of the bridging O occur at 562 and 503 cm-1. The single crystal spectra showed good mode separation, allowing bands to be assigned a symmetry species of Ag or Bg.

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This position paper provides an overview of work conducted and an outlook of future directions within the field of Information Retrieval (IR) that aims to develop novel models, methods and frameworks inspired by Quantum Theory (QT).

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Semiconductor epitaxial nanostructures have been recently proposed as the key building blocks of many innovative applications in materials science and technology. To bring their tremendous potential to fruition, a fine control of nanostructure size and placement is necessary. We present a detailed investigation of the self-ordering process in the prototype case of Ge/Si heteroepitaxy. Starting from a bottom-up strategy (step-bunching instabilities), our analysis moves to lithographic techniques (scanning tunneling lithography, nanomechanical stamping, focused ion beam patterning) with the aim of developing a hybrid approach in which the exogenous intervention is specifically designed to suit and harness the natural self-organization dynamics of the system.

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Context-based chemistry education aims to improve student interest and motivation in chemistry by connecting canonical chemistry concepts with real-world contexts. Implementation of context-based chemistry programmes began 20 years ago in an attempt to make the learning of chemistry meaningful for students. This paper reviews such programmes through empirical studies on six international courses, ChemCom (USA), Salters (UK), Industrial Science (Israel), Chemie im Kontext (Germany), Chemistry in Practice (The Netherlands) and PLON (The Netherlands). These studies are categorised through emergent characteristics of: relevance, interest/attitudes motivation and deeper understanding. These characteristics can be found to an extent in a number of other curricular initiatives, such as science-technology-society approaches and problem-based learning or project based science, the latter of which often incorporates an inquiry-based approach to science education. These initiatives in science education are also considered with a focus on the characteristics of these approaches that are emphasised in context-based education. While such curricular studies provide a starting point for discussing context-based approaches in chemistry, to advance our understanding of how students connect canonical science concepts with the real-world context, a new theoretical framework is required. A dialectical sociocultural framework originating in the work of Vygotsky is used as a referent for analysing the complex human interactions that occur in context-based classrooms, providing teachers with recent information about the pedagogical structures and resources that afford students the agency to learn.

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Concerns regarding groundwater contamination with nitrate and the long-term sustainability of groundwater resources have prompted the development of a multi-layered three dimensional (3D) geological model to characterise the aquifer geometry of the Wairau Plain, Marlborough District, New Zealand. The 3D geological model which consists of eight litho-stratigraphic units has been subsequently used to synthesise hydrogeological and hydrogeochemical data for different aquifers in an approach that aims to demonstrate how integration of water chemistry data within the physical framework of a 3D geological model can help to better understand and conceptualise groundwater systems in complex geological settings. Multivariate statistical techniques(e.g. Principal Component Analysis and Hierarchical Cluster Analysis) were applied to groundwater chemistry data to identify hydrochemical facies which are characteristic of distinct evolutionary pathways and a common hydrologic history of groundwaters. Principal Component Analysis on hydrochemical data demonstrated that natural water-rock interactions, redox potential and human agricultural impact are the key controls of groundwater quality in the Wairau Plain. Hierarchical Cluster Analysis revealed distinct hydrochemical water quality groups in the Wairau Plain groundwater system. Visualisation of the results of the multivariate statistical analyses and distribution of groundwater nitrate concentrations in the context of aquifer lithology highlighted the link between groundwater chemistry and the lithology of host aquifers. The methodology followed in this study can be applied in a variety of hydrogeological settings to synthesise geological, hydrogeological and hydrochemical data and present them in a format readily understood by a wide range of stakeholders. This enables a more efficient communication of the results of scientific studies to the wider community.

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Consider the concept combination ‘pet human’. In word association experiments, human subjects produce the associate ‘slave’ in relation to this combination. The striking aspect of this associate is that it is not produced as an associate of ‘pet’, or ‘human’ in isolation. In other words, the associate ‘slave’ seems to be emergent. Such emergent associations sometimes have a creative character and cognitive science is largely silent about how we produce them. Departing from a dimensional model of human conceptual space, this article will explore concept combinations, and will argue that emergent associations are a result of abductive reasoning within conceptual space, that is, below the symbolic level of cognition. A tensor-based approach is used to model concept combinations allowing such combinations to be formalized as interacting quantum systems. Free association norm data is used to motivate the underlying basis of the conceptual space. It is shown by analogy how some concept combinations may behave like quantum-entangled (non-separable) particles. Two methods of analysis were presented for empirically validating the presence of non-separable concept combinations in human cognition. One method is based on quantum theory and another based on comparing a joint (true theoretic) probability distribution with another distribution based on a separability assumption using a chi-square goodness-of-fit test. Although these methods were inconclusive in relation to an empirical study of bi-ambiguous concept combinations, avenues for further refinement of these methods are identified.

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As computers approach the physical limits of information storable in memory, new methods will be needed to further improve information storage and retrieval. We propose a quantum inspired vector based approach, which offers a contextually dependent mapping from the subsymbolic to the symbolic representations of information. If implemented computationally, this approach would provide exceptionally high density of information storage, without the traditionally required physical increase in storage capacity. The approach is inspired by the structure of human memory and incorporates elements of Gardenfors’ Conceptual Space approach and Humphreys et al.’s matrix model of memory.

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Increasing global competitiveness worldwide has forced manufacturing organizations to produce high-quality products more quickly and at a competitive cost which demand of continuous improvements techniques. In this paper, we propose a fuzzy based performance evaluation method for lean supply chain. To understand the overall performance of cost competitive supply chain, we investigate the alignment of market strategy and position of the supply chain. Competitive strategies can be achieved by using a different weight calculation for different supply chain situations. By identifying optimal performance metrics and applying performance evaluation methods, managers can predict the overall supply chain performance under lean strategy.

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Compositionality is a frequently made assumption in linguistics, and yet many human subjects reveal highly non-compositional word associations when confronted with novel concept combinations. This article will show how a non-compositional account of concept combinations can be supplied by modelling them as interacting quantum systems.

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Volume measurements are useful in many branches of science and medicine. They are usually accomplished by acquiring a sequence of cross sectional images through the object using an appropriate scanning modality, for example x-ray computed tomography (CT), magnetic resonance (MR) or ultrasound (US). In the cases of CT and MR, a dividing cubes algorithm can be used to describe the surface as a triangle mesh. However, such algorithms are not suitable for US data, especially when the image sequence is multiplanar (as it usually is). This problem may be overcome by manually tracing regions of interest (ROIs) on the registered multiplanar images and connecting the points into a triangular mesh. In this paper we describe and evaluate a new discreet form of Gauss’ theorem which enables the calculation of the volume of any enclosed surface described by a triangular mesh. The volume is calculated by summing the vector product of the centroid, area and normal of each surface triangle. The algorithm was tested on computer-generated objects, US-scanned balloons, livers and kidneys and CT-scanned clay rocks. The results, expressed as the mean percentage difference ± one standard deviation were 1.2 ± 2.3, 5.5 ± 4.7, 3.0 ± 3.2 and −1.2 ± 3.2% for balloons, livers, kidneys and rocks respectively. The results compare favourably with other volume estimation methods such as planimetry and tetrahedral decomposition.

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We report an inverse Spatially Offset Raman Spectrometer capable of non-invasively identifying packaged substances from a distance. Usual inverse SORS spectrometer has a non-contact distance that is equivalent to the focal distance of the collection system. In this work we demonstrate the defocused geometry with a modified data analysis method capable of making inverse SORS measurements from a distance greater than the focal distance of the collection lenses. With the defocused geometry we were able to detect acetaminophen, concealed inside a 2 mm thick plastic bottle, at a non-contact distance of 30 cm.

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Silicon substrates coated with a bromide-terminated silane are transformed into highly reactive, cyclopentadiene covered analogues. These surfaces undergo rapid cycloaddition reactions with various dienophile-capped polymers. Mild heating of the substrates causes the retro-Diels-Alder reaction to occur, thus reforming the reactive cyclopentadiene surface, generating an efficiently switchable surface.

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We utilise the well-developed quantum decision models known to the QI community to create a higher order social decision making model. A simple Agent Based Model (ABM) of a society of agents with changing attitudes towards a social issue is presented, where the private attitudes of individuals in the system are represented using a geometric structure inspired by quantum theory. We track the changing attitudes of the members of that society, and their resulting propensities to act, or not, in a given social context. A number of new issues surrounding this "scaling up" of quantum decision theories are discussed, as well as new directions and opportunities.