Titlebook: High Performance Computing in Science and Engineering ′15; Transactions of the Wolfgang E. Nagel,Dietmar H. Kr?ner,Michael M. Res Conferen

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Interfacial Properties and Growth Dynamics of Semiconductor Interfaces shown to proceed barrierless into an . structure. Comparing different interfaces of the GaP/Si system, a preference for mixed interfaces (i.e. not purely Si/Ga or Si/P) can be found and understood in terms of the electrostatic potential across the interface and chemical bonding specifics. In furthe

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Atomistic Simulation of Oligoelectrolyte Multilayers Growthnate sodium salt) oligomers adsorbed on a silica substrate. The simulation is intended to provide atomistic details on the structure of a swollen multilayer in solutions with different concentrations of added salt ions. The scale of the simulated system has been chosen to produce, at a minimum compu

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Mechanochemistry of Cyclopropane Ring-Opening Reactionsecently, astonishing results on such reactions subject to mechanochemical activation by external forces have revealed reaction pathways at sufficiently large forces which are not expected from the Woodward–Hoffmann rules. These findings have started a controversy whether the “Woodward–Hoffmann rules

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Computational Modeling of a Biocatalyst at a Hydrophobic Substrate Interfacelux of solvent molecules from the solvent environment into the active site of a protein by molecular dynamics simulations. This was achieved by introducing a solvent concentration gradient and by reorienting and rescaling the velocity vector of all solvent molecules contained within a spherical volu

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Ofir E. Alon,Vanderlei S. Bagnato,Raphael Beinke,Ioannis Brouzos,Tommaso Calarco,Tommaso Caneva,Lorequence 1, 3, 8, 16, 24, …, .., whose nth term is the least positive integer . such that .. Fielder [3] has calculated {..} for 1 ≤ . ≤ 330 and for 1 ≤ . ≤ .. - 1. This paper exhibits formulas for {..} such that .., .., or 2...

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Antonia Statt,Fabian Schmitz,Peter Virnau,Kurt Binderis assumed which only excludes the five platonic solid graphs. Starting with any ... we can construct G. by adding coronas .. which consist of all p-gons having one vertex or one edge in common with a p-gon of .. (see Figure 1 with .. to .. of .. which is one of the two Fibonacci mosaic graphs in [3