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  • RPI SCOREC - Technical Reports
    junctions where sandwiched boronic acid molecules L are covalently linked to two graphene nanoribbons GNRs of different edge chiralities The transport properties are governed by both tunneling and quasiresonant regimes We determine how the presence of linker molecules affects the transport properties and establish that the through molecule transport properties can be tuned by varying the chemical composition of the pillar molecules but are not significantly modified when changing the

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=640 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    electronic transport properties of three terminal graphene based triangular patches are investigated using a combination of semi empirical tight binding calculations and Green s function based transport theory within Landauer s framework The junctions are composed of a triangular structure based on armchair edged graphene nanoribbons We show how details of the central region influence the resonant electronic transport across the triangular patches and highlight the unique features of the

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=641 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    are utilized to investigate the geometric electronic and magnetic structures of the stripe ordered 1 2 surface of Ca Fe1 xCox 2As2 x 0 0 075 The surface is terminated with a 50 Ca layer Compared to the bulk the surface Ca layer has a large inward relaxation 0 5 Å and the underneath As Fe2 As layer displays a significant buckling First principles calculations show that the 1 2

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=642 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    of coronene derived graphitic nanoribbons recently synthesized in a pre programmed nanotube assisted chemical route Talyzin et al Nano Lett 2011 11 4352 and Fujihara et al J Phys Chem C 2012 116 15141 We employ a combination of density functional theory and spin polarized tight binding methods to show how details of the molecular building blocks and their assembly uniquely determine the electronic structure of the resulting ribbon We

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=643 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    paradigm of how simulations are used by scientists engineers and other practitioners to address discovery and design We consider in this work an active flow control application on a realistic wing design that could be leveraged only by a scal able fully implicit unstructured nite element flow solver and the access to high performance computing resources After a brief introduction we fi rst describe the main objectives and promises of

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=659 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    solver constructs the primal and dual trial steps from the subspace generated by the generalized Arnoldi procedure used in flexible GMRES FGMRES This permits the use of a wide range of preconditioners for the primal dual system In contrast with FGMRES the proposed method selects the subspace solution that minimizes a quadratic penalty function over a trust region Analysis of the method indicates the potential for fast asymptotic convergence near

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=660 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    in the design One consequence of this sensitive dependence is that increasing the averaging period which improves the accuracy of the objective causes the gradient to diverge To overcome this issue the proposed algorithm uses an ensemble objective in a Newton Krylov trust region framework The ensemble objective averages a set of objective functions each of which uses a reduced time averaging period and independent state variable this independence permits

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=661 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    Kolb Title Bringing HPC to Engineering Innovation Year 2013 Journal Computing in Science and Engineering Digital Manufacturing Volume 15 Pages 10 Issue 1 Abstract Although there is a wide spread belief that the effective application of high performance computing will dramatically increase industrial innovation progress in this area has been slow and limited due to a combination of technical and economic impediments This paper outlines these impediments and discusses a

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=561 (2015-07-15)
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