Algebraic-matrix calculation of vibrational levels of triatomic molecules

We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which can be based on entirely {\it ab initio} data, is parameterized as a product Morse-cosine expansion, expressed in bond-angle internal coordinates, and includes explicit interactions among the local modes. We describe the stretching degrees of freedom in the framework of a Morse-type expansion on a suitable algebraic basis, which provides exact analytical expressions for the elements of a sparse Hamiltonian matrix. Likewise, we use a cosine power expansion on a spherical harmonics basis for the bending degree of freedom. The resulting matrix representation in the product space is very sparse and vibrational levels and eigenfunctions can be obtained by efficient diagonalization techniques. We apply this method to carbonyl sulfide OCS, hydrogen cyanide HCN, water H$_2$O, and nitrogen dioxide NO$_2$. When we base our calculations on high-quality PESs tuned to the experimental data, the computed spectra are in very good agreement with the observed band origins.Comment: 11 pages, 2 figures, containg additional supporting information in epaps.ps (results in tables, which are useful but not too important for the paper

Near-field Pollutant Dispersion in an Actual Urban Area: Analysis of the Mass Transport Mechanism by High-Resolution Large Eddy Simulation

Large-Eddy Simulation of near-field pollutant dispersion from stacks on the roof of a low-rise building in downtown Montreal is performed. Two wind directions are considered, with different wind-flow patterns and plume behavior. The computed mean concentration field is analyzed by means of the convective and turbulent (including subgrid-scale) mass fluxes. This decomposition provides insight into the dispersion process and allows an evaluation of common turbulent transport models used with the Reynolds-Averaged Navier–Stokes approach, such as the standard gradient-diffusion hypothesis. Despite the specific character of the flow and dispersion patterns due to the complex geometry of the urban area under study, some similarities are found with the generic case of dispersion around an isolated simple building. Moreover, the analysis of dispersion in downtown Montreal is facilitated by the physical insight gained by the study of the generic case. In this sense, the present study supports the use of generic, simplified cases to investigate and understand environmental processes as they occur in real and more complex situations. Reciprocally, the results of this applied study show the influence on the dispersion process of the rooftop structures and of the orientation of the emitting building with respect to the incoming wind flow, providing directions for further research on generic cases

CFD Simulation of Near-Field Pollutant Dispersion on a High-Resolution Grid: A Case Study by LES and RANS for a Building Group in Downtown Montreal

Turbulence modeling and validation by experiments are key issues in the simulation of micro-scale atmospheric dispersion. This study evaluates the performance of two different modeling approaches (RANS standard k-ε and LES) applied to pollutant dispersion in an actual urban environment: downtown Montreal. The focus of the study is on near-field dispersion, i.e. both on the prediction of pollutant concentrations in the surrounding streets (for pedestrian outdoor air quality) and on building surfaces (for ventilation system inlets and indoor air quality). The high-resolution CFD simulations are performed for neutral atmospheric conditions and are validated by detailed wind-tunnel experiments. A suitable resolution of the computational grid is determined by grid-sensitivity analysis. It is shown that the performance of the standard k-ε model strongly depends on the turbulent Schmidt number, whose optimum value is case-dependent and a priori unknown. In contrast, LES with the dynamic subgrid-scale model shows a better performance without requiring any parameter input to solve the dispersion equation

O-band QKD link over a multiple ONT loaded carrier-grade GPON for FTTH applications

We have successfully integrated an O-band commercial Quantum-Key-Distribution (QKD) system over a lit GPON testbed that replicates a carrier-grade Fiber-to-the-Home (FTTH) optical access network with multiple ONTs to emulate real-life FTTH operational deployments.Comment: 3 page

On Convergence of the Inexact Rayleigh Quotient Iteration with the Lanczos Method Used for Solving Linear Systems

For the Hermitian inexact Rayleigh quotient iteration (RQI), the author has established new local general convergence results, independent of iterative solvers for inner linear systems. The theory shows that the method locally converges quadratically under a new condition, called the uniform positiveness condition. In this paper we first consider the local convergence of the inexact RQI with the unpreconditioned Lanczos method for the linear systems. Some attractive properties are derived for the residuals, whose norms are $\xi_{k+1}$'s, of the linear systems obtained by the Lanczos method. Based on them and the new general convergence results, we make a refined analysis and establish new local convergence results. It is proved that the inexact RQI with Lanczos converges quadratically provided that $\xi_{k+1}\leq\xi$ with a constant $\xi\geq 1$. The method is guaranteed to converge linearly provided that $\xi_{k+1}$ is bounded by a small multiple of the reciprocal of the residual norm $\|r_k\|$ of the current approximate eigenpair. The results are fundamentally different from the existing convergence results that always require $\xi_{k+1}<1$, and they have a strong impact on effective implementations of the method. We extend the new theory to the inexact RQI with a tuned preconditioned Lanczos for the linear systems. Based on the new theory, we can design practical criteria to control $\xi_{k+1}$ to achieve quadratic convergence and implement the method more effectively than ever before. Numerical experiments confirm our theory.Comment: 20 pages, 8 figures. arXiv admin note: text overlap with arXiv:0906.223

Current Indications of Secondary Enucleation in Retinoblastoma Management: A Position Paper on Behalf of the European Retinoblastoma Group (EURbG).

Secondary enucleation (SE) puts an irreversible end to eye-preserving therapies, whenever their prolongation is expected to violate the presumed state of metastatic grace. At present, it must be acknowledged that clear criteria for SE are missing, leading to empiric and subjective indications commonly related to disease progression or relapse, disease persistence masking the optic nerve head or treatment-related complications obscuring the fundus view. This absence of evidence-based consensus regarding SE is explained by the continuously moving frontiers of the conservative management as a result of diagnostic and therapeutic advances, as well as by the lack of studies sufficiently powered to accurately stratify the risk of metastasis in conservatively treated patients. In this position paper of the European Retinoblastoma Group (EURbG), we give an overview of the progressive shift in the indications for SE over the past decades and propose guidelines to assist decision-making with respect to when SE becomes imperative or recommended, with corresponding absolute and relative SE indications. Further studies and validation of biologic markers correlated with the risk of metastasis are expected to set more precisely the frontiers of conservative management and thus consensual criteria for SE in the future

Gemcitabine based combination chemotherapy in advanced pancreatic cancer-indirect comparison

<p>Abstract</p> <p>Background</p> <p>Recent meta-analyses have found a survival advantage with gemcitabine based combinations over single agent gemcitabine in patients with advanced pancreatic cancer. There is paucity of evidence in the form of direct head-to-head randomised controlled trials to determine which combinations are to be preferred.</p> <p>Method</p> <p>Using the adjusted indirect comparison method proposed by Bucher et al, we have assessed randomised controlled trials of four gemcitabine based combinations namely gemcitabine plus a platinum compound or 5-fluorouracil or irinotecan or capecitabine.</p> <p>Results</p> <p>No particular combination was significantly superior to another, but the indirect evidence suggests some important trends.</p> <p>Conclusion</p> <p>The strongest trends on indirect comparison are towards favouring gemcitabine plus capecitabine or gemcitabine plus a platinum compound over gemcitabine plus irinotecan, and to a lesser degree, over gemcitabine plus 5-fluorouracil.</p

Lateral Gene Expression in Drosophila Early Embryos Is Supported by Grainyhead-Mediated Activation and Tiers of Dorsally-Localized Repression

The general consensus in the field is that limiting amounts of the transcription factor Dorsal establish dorsal boundaries of genes expressed along the dorsal-ventral (DV) axis of early Drosophila embryos, while repressors establish ventral boundaries. Yet recent studies have provided evidence that repressors act to specify the dorsal boundary of intermediate neuroblasts defective (ind), a gene expressed in a stripe along the DV axis in lateral regions of the embryo. Here we show that a short 12 base pair sequence (“the A-box”) present twice within the ind CRM is both necessary and sufficient to support transcriptional repression in dorsal regions of embryos. To identify binding factors, we conducted affinity chromatography using the A-box element and found a number of DNA-binding proteins and chromatin-associated factors using mass spectroscopy. Only Grainyhead (Grh), a CP2 transcription factor with a unique DNA-binding domain, was found to bind the A-box sequence. Our results suggest that Grh acts as an activator to support expression of ind, which was surprising as we identified this factor using an element that mediates dorsally-localized repression. Grh and Dorsal both contribute to ind transcriptional activation. However, another recent study found that the repressor Capicua (Cic) also binds to the A-box sequence. While Cic was not identified through our A-box affinity chromatography, utilization of the same site, the A-box, by both factors Grh (activator) and Cic (repressor) may also support a “switch-like” response that helps to sharpen the ind dorsal boundary. Furthermore, our results also demonstrate that TGF-β signaling acts to refine ind CRM expression in an A-box independent manner in dorsal-most regions, suggesting that tiers of repression act in dorsal regions of the embryo