DFT study of alpha-alanine as a function of the medium polarity

The zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G** level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen atoms of alpha -alanine and vibrational spectrum were analyzed in the different environments employed: acetonitrile, ethanol, carbon tetrachloride and gas phase. The Z species is a stationary point in acetonitrile and ethanol, but not in carbon tetrachloride and gas phase media. The geometry of N, Z and TS was similar in acetonitrile and ethanol. The vibrational spectrum of Z was similar in the two solvents studied. (C) 2001 Elsevier B.V. B.V. All lights reserved.

Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A

Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and interatomic geometries) were found to be in reasonable agreement with theoretical ones, obtained at B3LYP level for three different basis sets (6-31G/6-31G(d)/6-31G(d,p)). Additionally, the dipolar moments calculation allowed explaining the different solubility for these molecules. The (13)C NMR theoretical chemical shifts were calculated with the GIAO method and the solvent effects were taken into account by means of the PCM approximation. In this work, the DFT/GIAO methodology shows to be a reliable tool in the assignment of experimental NMR chemical shifts of similar molecules. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 2408-2416, 2008.

Structural and Electronic Properties of Lithiated SnO2. A Periodic DFT Study

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Calculation of habitable dwelling surfaces : an empirical analysis for the agglomerations of Munich and Sydney

In many countries the calculation of habitable dwelling surface is characterised by a chaotic variety of calculation variants hardly comprehensible for the end user - sometimes not even reproducible for the expert. Therefore dossiers were analysed on the basis of a random choice in order to determine the method according to which the habitable dwelling surface was measured and to find out wether customers can scrutinize the calculations. The paper compares Sydney and Munich, where in both cases property prices are situated at the high end of the market

Approaches for calculation of holding costs in the context of greenfield residential development

There are increasing indications that the contribution of holding costs and its impact on housing affordability is very significant. Their importance and perceived high level impact can be gauged from considering the unprecedented level of attention policy makers have given them recently. This may be evidenced by the embedding of specific strategies to address burgeoning holding costs (and particularly those cost savings associated with streamlining regulatory assessment) within statutory instruments such as the Queensland Housing Affordability Strategy, and the South East Queensland Regional Plan. However, several key issues require further investigation. Firstly, the computation and methodology behind the calculation of holding costs varies widely. In fact, it is not only variable, but in some instances completely ignored. Secondly, some ambiguity exists in terms of the inclusion of various elements of holding costs and assessment of their relative contribution. Perhaps this may in part be explained by their nature: such costs are not always immediately apparent. They are not as visible as more tangible cost items associated with greenfield development such as regulatory fees, government taxes, acquisition costs, selling fees, commissions and others. Holding costs are also more difficult to evaluate since for the most part they must be ultimately assessed over time in an ever-changing environment based on their strong relationship with opportunity cost which is in turn dependant, inter alia, upon prevailing inflation and / or interest rates. This paper seeks to provide a more detailed investigation of those elements related to holding costs, and in so doing determine the size of their impact specifically on the end user. It extends research in this area clarifying the extent to which holding costs impact housing affordability. Geographical diversity indicated by the considerable variation between various planning instruments and the length of regulatory assessment periods suggests further research should adopt a case study approach in order to test the relevance of theoretical modelling conducted.

Bearing damage analysis by calculation of capacitive coupling between inner and outer races of a ball bearing

Bearing damage in modern inverter-fed AC drive systems is more common than in motors working with 50 or 60 Hz power supply. Fast switching transients and common mode voltage generated by a PWM inverter cause unwanted shaft voltage and resultant bearing currents. Parasitic capacitive coupling creates a path to discharge current in rotors and bearings. In order to analyze bearing current discharges and their effect on bearing damage under different conditions, calculation of the capacitive coupling between the outer and inner races is needed. During motor operation, the distances between the balls and races may change the capacitance values. Due to changing of the thickness and spatial distribution of the lubricating grease, this capacitance does not have a constant value and is known to change with speed and load. Thus, the resultant electric field between the races and balls varies with motor speed. The lubricating grease in the ball bearing cannot withstand high voltages and a short circuit through the lubricated grease can occur. At low speeds, because of gravity, balls and shaft voltage may shift down and the system (ball positions and shaft) will be asymmetric. In this study, two different asymmetric cases (asymmetric ball position, asymmetric shaft position) are analyzed and the results are compared with the symmetric case. The objective of this paper is to calculate the capacitive coupling and electric fields between the outer and inner races and the balls at different motor speeds in symmetrical and asymmetrical shaft and balls positions. The analysis is carried out using finite element simulations to determine the conditions which will increase the probability of high rates of bearing failure due to current discharges through the balls and races.

An investigation of dose calculation accuracy in intensity-modulated radiotherapy of sites in the head & neck

Knowledge of the accuracy of dose calculations in intensity-modulated radiotherapy of the head and neck is essential for clinical confidence in these highly conformal treatments. High dose gradients are frequently placed very close to critical structures, such as the spinal cord, and good coverage of complex shaped nodal target volumes is important for long term-local control. A phantom study is presented comparing the performance of standard clinical pencil-beam and collapsed-cone dose algorithms to Monte Carlo calculation and three-dimensional gel dosimetry measurement. All calculations and measurements are normalized to the median dose in the primary planning target volume, making this a purely relative study. The phantom simulates tissue, air and bone for a typical neck section and is treated using an inverse-planned 5-field IMRT treatment, similar in character to clinically used class solutions. Results indicate that the pencil-beam algorithm fails to correctly model the relative dose distribution surrounding the air cavity, leading to an overestimate of the target coverage. The collapsed-cone and Monte Carlo results are very similar, indicating that the clinical collapsed-cone algorithm is perfectly sufficient for routine clinical use. The gel measurement shows generally good agreement with the collapsed-cone and Monte Carlo calculated dose, particularly in the spinal cord dose and nodal target coverage, thus giving greater confidence in the use of this class solution.

Preliminary modelling outcomes : calculation of holding costs in greenfield residential development

Many of the costs associated with greenfield residential development are apparent and tangible. For example, regulatory fees, government taxes, acquisition costs, selling fees, commissions and others are all relatively easily identified since they represent actual costs incurred at a given point in time. However, identification of holding costs are not always immediately evident since by contrast they characteristically lack visibility. One reason for this is that, for the most part, they are typically assessed over time in an ever-changing environment. In addition, wide variations exist in development pipeline components: they are typically represented from anywhere between a two and over sixteen years time period - even if located within the same geographical region. Determination of the starting and end points, with regards holding cost computation, can also prove problematic. Furthermore, the choice between application of prevailing inflation, or interest rates, or a combination of both over time, adds further complexity. Although research is emerging in these areas, a review of the literature reveals attempts to identify holding cost components are limited. Their quantification (in terms of relative weight or proportionate cost to a development project) is even less apparent; in fact, the computation and methodology behind the calculation of holding costs varies widely and in some instances completely ignored. In addition, it may be demonstrated that ambiguities exists in terms of the inclusion of various elements of holding costs and assessment of their relative contribution. Yet their impact on housing affordability is widely acknowledged to be profound, with their quantification potentially maximising the opportunities for delivering affordable housing. This paper seeks to build on earlier investigations into those elements related to holding costs, providing theoretical modelling of the size of their impact - specifically on the end user. At this point the research is reliant upon quantitative data sets, however additional qualitative analysis (not included here) will be relevant to account for certain variations between expectations and actual outcomes achieved by developers. Although this research stops short of cross-referencing with a regional or international comparison study, an improved understanding of the relationship between holding costs, regulatory charges, and housing affordability results.

Probabilistic load flow calculation for AC traction supplies with AT feeding

Power load flow analysis is essential for system planning, operation, development and maintenance. Its application on railway supply system is no exception. Railway power supplies system distinguishes itself in terms of load pattern and mobility, as well as feeding system structure. An attempt has been made to apply probability load flow (PLF) techniques on electrified railways in order to examine the loading on the feeding substations and the voltage profiles of the trains. This study is to formulate a simple and reliable model to support the necessary calculations for probability load flow analysis in railway systems with autotransformer (AT) feeding system, and describe the development of a software suite to realise the computation.

The Foot Heath Status Questionnaire : correct scale score calculation

This letter is in response to the recently published article “Evaluation of two self-referent foot health instruments” by Robert Trevethan (RT) and is in regard to the scale scores he derived when using the quality of life measure, the Foot Health Status Questionnaire [1]. Unfortunately, the journal reviewers and editor did not identify, or address, a fundamental flaw in the methodology of this paper. Subsequently, the inference drawn from this paper could, in all reasonableness, mislead the reader

Activity analysis in complicated scenes using DFT coefficients of particle trajectories

Modelling activities in crowded scenes is very challenging as object tracking is not robust in complicated scenes and optical flow does not capture long range motion. We propose a novel approach to analyse activities in crowded scenes using a “bag of particle trajectories”. Particle trajectories are extracted from foreground regions within short video clips using particle video, which estimates long range motion in contrast to optical flow which is only concerned with inter-frame motion. Our applications include temporal video segmentation and anomaly detection, and we perform our evaluation on several real-world datasets containing complicated scenes. We show that our approaches achieve state-of-the-art performance for both tasks.

The calculation of acoustic indices to characterise acoustic recordings of the environment

This technical report describes the methods used to obtain a list of acoustic indices that are used to characterise the structure and distribution of acoustic energy in recordings of the natural environment. In particular it describes methods for noise reduction from recordings of the environment and a fast clustering algorithm used to estimate the spectral richness of long recordings.