988 resultados para Hartree Fock scheme correlation errors


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Measurements of particle concentrations and distributions in terms of number, surface area, and mass were performed simultaneously at eight sampling points within a symmetric street canyon of an Italian city. The aim was to obtain a useful benchmark for validation of wind tunnel experiments and numerical schemes: to this purpose, the influence of wind directions and speeds was considered. Particle number concentrations (PNCs) were higher on the leeward side than the windward side of the street canyon due to the wind vortex effect. Different vertical PNC profiles were observed between the two canyon sides depending on the wind direction and speed at roof level. A decrease in particle concentrations was observed with increasing rooftop wind speed, except for the coarse fraction indicating a possible particle resuspension due to the traffic and wind motion. This study confirms that particle concentration fields in urban street canyons are strongly influenced by traffic emissions and meteorological parameters, especially wind direction and speed.

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Precise satellite orbit and clocks are essential for providing high accuracy real-time PPP (Precise Point Positioning) service. However, by treating the predicted orbits as fixed, the orbital errors may be partially assimilated by the estimated satellite clock and hence impact the positioning solutions. This paper presents the impact analysis of errors in radial and tangential orbital components on the estimation of satellite clocks and PPP through theoretical study and experimental evaluation. The relationship between the compensation of the orbital errors by the satellite clocks and the satellite-station geometry is discussed in details. Based on the satellite clocks estimated with regional station networks of different sizes (∼100, ∼300, ∼500 and ∼700 km in radius), results indicated that the orbital errors compensated by the satellite clock estimates reduce as the size of the network increases. An interesting regional PPP mode based on the broadcast ephemeris and the corresponding estimated satellite clocks is proposed and evaluated through the numerical study. The impact of orbital errors in the broadcast ephemeris has shown to be negligible for PPP users in a regional network of a radius of ∼300 km, with positioning RMS of about 1.4, 1.4 and 3.7 cm for east, north and up component in the post-mission kinematic mode, comparable with 1.3, 1.3 and 3.6 cm using the precise orbits and the corresponding estimated clocks. Compared with the DGPS and RTK positioning, only the estimated satellite clocks are needed to be disseminated to PPP users for this approach. It can significantly alleviate the communication burdens and therefore can be beneficial to the real time applications.

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Chlamydia pecorum is globally associated with several ovine diseases including keratoconjunctivitis and polyarthritis. The exact relationship between the variety of C. pecorum strains reported and the diseases described in sheep remains unclear, challenging efforts to accurately diagnose and manage infected flocks. In the present study, we applied C. pecorum multi-locus sequence typing (MLST) to C. pecorum positive samples collected from sympatric flocks of Australian sheep presenting with conjunctivitis, conjunctivitis with polyarthritis, or polyarthritis only and with no clinical disease (NCD) in order to elucidate the exact relationships between the infecting strains and the range of diseases. Using Bayesian phylogenetic and cluster analyses on 62 C. pecorum positive ocular, vaginal and rectal swab samples from sheep presenting with a range of diseases and in a comparison to C. pecorum sequence types (STs) from other hosts, one ST (ST 23) was recognised as a globally distributed strain associated with ovine and bovine diseases such as polyarthritis and encephalomyelitis. A second ST (ST 69) presently only described in Australian animals, was detected in association with ovine as well as koala chlamydial infections. The majority of vaginal and rectal C. pecorum STs from animals with NCD and/or anatomical sites with no clinical signs of disease in diseased animals, clustered together in a separate group, by both analyses. Furthermore, 8/13 detected STs were novel. This study provides a platform for strain selection for further research into the pathogenic potential of C. pecorum in animals and highlights targets for potential strain-specific diagnostic test development.

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Widening participation brings with it increasing diversity, increased variation in the level of academic preparedness (Clarke, 2011; Nelson, Clarke, & Kift 2010). Cultural capital coupled with negotiating the academic culture creates an environment based on many assumptions about academic writing and university culture. Variations in staff and student expectations relating to the teaching and learning experience is captured in a range of national and institutional data (AUSSE, CEQ, LEX). Nationally, AUSSE data (2009) indicates that communication, writing, speaking and analytic skills, staff expectations are quite a bit higher than students. The research team noted a recognisable shift in the changing cohort of students and their understanding and engagement with feedback and CRAs, as well as variations in teaching staff and student expectations. The current reality of tutor and student roles is that: - Students self select when/how they access lectures and tutorials. - Shorter tutorial times result in reduced opportunity to develop rapport with students. - CRAs are not always used consistently by staff (different marking styles and levels of feedback). - Marking is not always undertaken by the student’s tutor/lecturer. - Student support services might be recommended to students once a poor grade has been given. Students can perceive this as remedial and a further sense of failure. - CRA sheet has a mark /grade attached to it. Stigma attached to low mark. Hard to focus on the CRA feedback with a poor mark etched next to it. - Limited opportunities for sessionals to access professional development to assist with engaging students and feedback. - FYE resources exist, however academic time is a factor in exploring and embedding these resources. Feedback is another area with differing expectations and understandings. Sadler (2009) contends that students are not equipped to decode the statements properly. For students to be able to apply feedback, they need to understand the meaning of the feedback statement. They also need to identify, the particular aspects of their work that need attention. The proposed Checklist/guide would be one page and submitted with each assessment piece thereby providing an interface to engage students and tutors in managing first year understandings and expectations around CRAs, feedback, and academic practice.

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Background Previously studies showed that inverse dynamics based on motion analysis and force-plate is inaccurate compared to direct measurements for individuals with transfemoral amputation (TFA). Indeed, direct measurements can appropriately take into account the absorption at the prosthetic foot and the resistance at the prosthetic knee. [1-3] However, these studies involved only a passive prosthetic knee. Aim The objective of the present study was to investigate if different types of prosthetic feet and knees can exhibit different levels of error in the knee joint forces and moments. Method Three trials of walking at self-selected speed were analysed for 9 TFAs (7 males and 2 females, 47±9 years old, 1.76±0.1 m 79±17 kg) with a motion analysis system (Qualisys, Goteborg, Sweden), force plates (Kitsler, Winterthur, Switzerland) and a multi-axial transducer (JR3, Woodland, USA) mounted above the prosthetic knee [1-17]. TFAs were all fitted with an osseointegrated implant system. The prostheses included different type of foot (N=5) and knee (N=3) components. The root mean square errors (RMSE) between direct measurements and the knee joint forces and moments estimated by inverse dynamics were computed for stance and swing phases of gait and expressed as a percentage of the measured amplitudes. A one-way Kruskal-Wallis ANOVA was performed (Statgraphics, Levallois-Perret, France) to analyse the effects of the prosthetic components on the RMSEs. Cross-effects and post-hoc tests were not analysed in this study. Results A significant effect (*) was found for the type of prosthetic foot on anterior-posterior force during swing (p=0.016), lateral-medial force during stance (p=0.009), adduction-abduction moment during stance (p=0.038), internal-external rotation moment during stance (p=0.014) and during swing (p=0.006), and flexion-extension moment during stance (p = 0.035). A significant effect (#) was found for the type of prosthetic knee on anterior-posterior force during swing (p=0.018) and adduction-abduction moment during stance (p=0.035). Discussion & Conclusion The RMSEs were larger during swing than during stance. It is because the errors on accelerations (as derived from motion analysis) become substantial with respect to the external loads. Thus, inverse dynamics during swing should be analysed with caution because the mean RMSEs are close to 50%. Conversely, there were fewer effects of the prosthetic components on RMSE during swing than during stance and, accordingly, fewer effects due to knees than feet. Thus, inverse dynamics during stance should be used with caution for comparison of different prosthetic components.

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Dissecting how genetic and environmental influences impact on learning is helpful for maximizing numeracy and literacy. Here we show, using twin and genome-wide analysis, that there is a substantial genetic component to children’s ability in reading and mathematics, and estimate that around one half of the observed correlation in these traits is due to shared genetic effects (so-called Generalist Genes). Thus, our results highlight the potential role of the learning environment in contributing to differences in a child’s cognitive abilities at age twelve.

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On the basis of local data, we write in support of the conclusions of Smith and Ahern that current Pharmaceu- tical Benefits Scheme (PBS) criteria for tumour necrosis factor (TNF)-a inhibitors in ankylosing spondylitis (AS) are not evidence-based. 1 As a prerequisite to the appropriate use of biological therapy in AS, three aspects of the disease need to be defined: (i) diagnosis, (ii) activity and (iii) therapeutic failure (Table 1)....

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An explicit near-optimal guidance scheme is developed for a terminal rendezvous of a spacecraft with a passive target in circular orbit around the earth. The thrust angle versus time profile for the continuous-thrust, constant-acceleration maneuver is derived, based on the assumption that the components of inertial acceleration due to relative position and velocity are negligible on account of the close proximity between the two spacecraft. The control law is obtained as a ''bilinear tangent law'' and an analytic solution to the state differential equations is obtained by expanding a portion of the integrand as an infinite series in time. A differential corrector method is proposed, to obtain real-time updates to the guidance parameters at regular time intervals. Simulation of the guidance scheme is carried out using the Clohessy-Wiltshire equations of relative motion as well as the inverse-square two-body equations of motion. Results for typical examples are presented.

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The hydrodynamic modes and the velocity autocorrelation functions for a dilute sheared inelastic fluid are analyzed using an expansion in the parameter epsilon=(1-e)(1/2), where e is the coefficient of restitution. It is shown that the hydrodynamic modes for a sheared inelastic fluid are very different from those for an elastic fluid in the long-wave limit, since energy is not a conserved variable when the wavelength of perturbations is larger than the ``conduction length.'' In an inelastic fluid under shear, there are three coupled modes, the mass and the momenta in the plane of shear, which have a decay rate proportional to k(2/3) in the limit k -> 0, if the wave vector has a component along the flow direction. When the wave vector is aligned along the gradient-vorticity plane, we find that the scaling of the growth rate is similar to that for an elastic fluid. The Fourier transforms of the velocity autocorrelation functions are calculated for a steady shear flow correct to leading order in an expansion in epsilon. The time dependence of the autocorrelation function in the long-time limit is obtained by estimating the integral of the Fourier transform over wave number space. It is found that the autocorrelation functions for the velocity in the flow and gradient directions decay proportional to t(-5/2) in two dimensions and t(-15/4) in three dimensions. In the vorticity direction, the decay of the autocorrelation function is proportional to t(-3) in two dimensions and t(-7/2) in three dimensions.

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While frame-invariant solutions for arbitrarily large rotational deformations have been reported through the orthogonal matrix parametrization, derivation of such solutions purely through a rotation vector parametrization, which uses only three parameters and provides a parsimonious storage of rotations, is novel and constitutes the subject of this paper. In particular, we employ interpolations of relative rotations and a new rotation vector update for a strain-objective finite element formulation in the material framework. We show that the update provides either the desired rotation vector or its complement. This rules out an additive interpolation of total rotation vectors at the nodes. Hence, interpolations of relative rotation vectors are used. Through numerical examples, we show that combining the proposed update with interpolations of relative rotations yields frame-invariant and path-independent numerical solutions. Advantages of the present approach vis-a-vis the updated Lagrangian formulation are also analyzed.

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Background The genome of a wide variety of prokaryotes contains the luxS gene homologue, which encodes for the protein S-ribosylhomocysteinelyase (LuxS). This protein is responsible for the production of the quorum sensing molecule, AI-2 and has been implicated in a variety of functions such as flagellar motility, metabolic regulation, toxin production and even in pathogenicity. A high structural similarity is present in the LuxS structures determined from a few species. In this study, we have modelled the structures from several other species and have investigated their dimer interfaces. We have attempted to correlate the interface features of LuxS with the phenotypic nature of the organisms. Results The protein structure networks (PSN) are constructed and graph theoretical analysis is performed on the structures obtained from X-ray crystallography and on the modelled ones. The interfaces, which are known to contain the active site, are characterized from the PSNs of these homodimeric proteins. The key features presented by the protein interfaces are investigated for the classification of the proteins in relation to their function. From our analysis, structural interface motifs are identified for each class in our dataset, which showed distinctly different pattern at the interface of LuxS for the probiotics and some extremophiles. Our analysis also reveals potential sites of mutation and geometric patterns at the interface that was not evident from conventional sequence alignment studies. Conclusion The structure network approach employed in this study for the analysis of dimeric interfaces in LuxS has brought out certain structural details at the side-chain interaction level, which were elusive from the conventional structure comparison methods. The results from this study provide a better understanding of the relation between the luxS gene and its functional role in the prokaryotes. This study also makes it possible to explore the potential direction towards the design of inhibitors of LuxS and thus towards a wide range of antimicrobials.

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A detailed study of the solvation dynamics of a charged coumarin dye molecule in gamma-cyclodextrin/water has been carried out by using two different theoretical approaches. The first approach is based on a multishell continuum model (MSCM). This model predicts the time scales of the dynamics rather well, provided an accurate description of the frequency-dependent dielectric function is supplied. The reason for this rather surprising agreement is 2-fold. First, there is a cancellation of errors, second, the two-zone model mimics the heterogeneous microenvironment surrounding the ion rather well. The second approach is based on the molecular hydrodynamics theory (MI-IT). In this molecular approach, the solvation dynamics has been studied by restricting the translational motion of the solvent molecules enclosed within the cavity. The results from the molecular theory are also in good agreement with the experimental results. Our study indicates that, in the present case, the restricted environment affects only the long time decay of the solvation time correlation function. The short time dynamics is still governed by the librational (and/or vibrational) modes present in bulk water.

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A toxic effect of a,a-trehalose in an angiospermic plant, Cuscuta reflexa (dodder), Is described. This disaccharide and Its analogs, 2-aminotrehalose and 4-aminotbhakose, induced a raid blackening of the terminal region of the vine which is Involved in elongation growth. From the results of in vitro growth of several angkiopermic plants and determination of trehalase activity in them, it is concluded that the toxic effect of trehalose in Cucaa is because of the very low trehalas activity In the vine. As a result, trehalose accumulates In the vine and interferes with some process closely associated with growth. The growth potential of Lemma (a duckweed) in a medium containing trehalose as the carbon source was ihreversibly lost upon addition of trealosamine, an Inhibitor of trehalase activity. It is concluded that, if allowed to accumulate within the tissue, trehalose may be potentiaMly toxic or inhibitory to higher plants in generaL The presence of trhalase actvity in plants, where Its substrate has not been found to occur, is envisged to relieve the plant from the toxic effects of trehalose which it may encounter in soil or during association with fungi or insects.

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BACKGROUND AND PURPOSE Inflammation is a recognized risk factor for the vulnerable atherosclerotic plaque. The study explores the relationship between the degree of Magnetic Resonance (MR)"defined inflammation using Ultra Small Super-Paramagnetic Iron Oxide (USPIO) particles and the severity of luminal stenosis in asymptomatic carotid plaques. METHODS Seventy-one patients with an asymptomatic carotid stenosis of ĝ‰¥40% underwent multi-sequence USPIO-enhanced MR imaging. Stenosis severity was measured according to the NASCET and ECST methods. RESULTS No demonstrable relationship between inflammation as measured by USPIO-enhanced signal change and the degree of luminal stenosis was found. CONCLUSIONS Inflammation and stenosis are likely to be independent risk factors, although this needs to be further validated.

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Objective: The aim of this study was to explore whether there is a relationship between the degree of MR-defined inflammation using ultra small super-paramagnetic iron oxide (USPIO) particles, and biomechanical stress using finite element analysis (FEA) techniques, in carotid atheromatous plaques. Methods and Results: 18 patients with angiographically proven carotid stenoses underwent multi-sequence MR imaging before and 36 h after USPIO infusion. T2 * weighted images were manually segmented into quadrants and the signal change in each quadrant normalised to adjacent muscle was calculated after USPIO administration. Plaque geometry was obtained from the rest of the multi-sequence dataset and used within a FEA model to predict maximal stress concentration within each slice. Subsequently, a new statistical model was developed to explicitly investigate the form of the relationship between biomechanical stress and signal change. The Spearman's rank correlation coefficient for USPIO enhanced signal change and maximal biomechanical stress was -0.60 (p = 0.009). Conclusions: There is an association between biomechanical stress and USPIO enhanced MR-defined inflammation within carotid atheroma, both known risk factors for plaque vulnerability. This underlines the complex interaction between physiological processes and biomechanical mechanisms in the development of carotid atheroma. However, this is preliminary data that will need validation in a larger cohort of patients.