Titlebook: High Performance Computing in Science and Engineering, Garching/Munich 2007; Transactions of the Siegfried Wagner,Matthias Steinmetz,Matth

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ParBaum: Large-Scale Maximum Likelihood-Based Phylogenetic Analysesignments in biological studies, which typically provide a stable topological signal due to a more favorable ratio of the number of base pairs to the number of sequences, coupled with rapid accumulation of sequence data in general, poses new challenges for high performance computing. In this paper, w

Airtight

A Theoretical Study of Polyoxometalates and?Dendrizyme Model Compoundse are, respectively, of the Lindqvist, .-Keggin, .-Wells–Dawson, and Preyssler type. A?force field for classical molecular dynamics (MD) simulations is derived from quantum chemical data for two .-Keggin tungstates. The second part of this report is devoted to results from MD simulations performed f

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Probing the Mechanical Strength of Chemical Bonds by Stretching Single Molecules microscopy (AFM) experiment. In our simulations we consider various parameters which could influence the rupture process in an experimental environment and predict that the measured rupture force is most likely to correspond to the bond between the molecule under study and the substrate. Our result

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Oxidative Dehydrogenation of Simple Molecules over RuO2(110): Density Functional Theory Calculationse calculations bring insight to the high reactivity and selectivity on this substrate, and they support the recent experimental results. In the case of NH. oxidation the?desorption of NO is the rate-determining step of the reaction, due to the high adsorption energy of NO. The oxidation of HCl is ch

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e.g. braking of a train on a railway bridge or wind load stressing on a straight tower, are to be considered in the static calculations. Therefore for these buildings dynamic models are necessary. The geometrical determination of such high-frequency oscillations on real objects with real charges can