Titlebook: High Performance Computing in Science and Engineering ‘ 07; Transactions of the Wolfgang E. Nagel,Dietmar Kr?ner,Michael Resch Conference

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Computer Simulations of Soft Matter- and Nano-Systemsd disk mixtures in external periodic potentials has been studied as well as the transport of colloids in micro-channels and the features of proteins in lipid bilayers. Ni nanocontacts have been analyzed by Molecular Dynamics simulations with respect to their conductance and structural properties und

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Signal Transport in and Conductance of Correlated Nanostructurest properties of non-interacting electrons, based on the Landauer Büttiker formalism, the non equilibrium properties of interacting fermions are an open problem. Due to the vast improvements in experimental techniques there is an increasing theoretical interest in one-dimensional quantum systems. Sin

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Ab initio Simulations of PbTe-CdTe Nanostructuresrge number of atoms, which have to be treated fully quantum mechanically. The treatment of free standing nanodots is conceptual more difficult. For the nearly ionic IV-VI semiconductor nanodots we introduce a novel passivation scheme to model the dot-vacuum interfaces. First results for the electron

ALTER

The Basic Structure of Ti-Si-N Superhard Nanocomposite Coatings: Ab Initio Studiesnocomposite coatings, total energy calculations for the different configurations of TiN with Si addition were performed with the ab initio method. The calculation results indicate that (a) there is no interstitial solid solution of Si in the TiN crystallite under the equilibrium condition; (b) the b

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Shared Memory Parallelization of the Multi-Configuration Time-Dependent Hartree Method and Applicatiferent propagation schemes have been developed in the past, reaching from the numerically exact standard method, that can only treat very small systems to approximate ones like the time dependent Hartree method (TDH). One of those methods, the multi-configuration time-dependent Hartree (MCTDH) metho

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DFT Modelling of Oxygen Adsorption on CoCr Surfacesve oxide” which covers the surface governs the chemical and physical interactions of the metal with the outer environment. In particular in the case of alloys used in biomedical implantations, such as for instance CoCrMo, the structure and composition of the native oxide layers directly influence th

懶洋洋

Comparison of the Incorporation of Watson-Crick Complementary and Mismatched Nucleotides Catalyzed bed DNA as a template. To maintain the genomic integrity without the expensive proofreading performed by exonucleases, these polymerases have evolved a very high fidelity with error frequencies of approximately one in 103–106 bases synthesized. But for the demands of numerous biotechnical application

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