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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Role of intermolecular interactions on the electronic and geometric structure of a large pi-conjugated molecule

L Kilian1, A Hauschild, R Temirov

  • 1Universität Würzburg, Experimentelle Physik II, Am Hubland, 97074 Würzburg, Germany.

Physical Review Letters
|June 4, 2008
PubMed

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