Institute of Theoretical Chemistry

Institute of Theoretical Chemistry: Selected Publications

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Publications in 2011

  1. A. Groß, Coverage effects in the adsorption on H2 on Pd(100) studied by ab initio molecular dynamics simulations, J. Chem. Phys. 135, 174707 (2011). (selected as a JCP Research Highlight)
    [ Preprint , Article, JCP online  ]
  2. Daniel Caterbow, Daniela Künzel, Michael G. Mavros, Axel Groß, Katharina Landfester, and Ulrich Ziener, Septipyridines as conformationally controlled substitutes for inaccessible bis(terpyridine)s in two-dimensional self-assembly, Beilstein J. Nanotech. 2, 405-415 (2011).
    [ Paper , Beilstein  online  ]
  3. Simon Kurasch, Jannik C. Meyer, Daniela Künzel, Axel Groß, and Ute Kaiser, Simulation of Bonding effects in HRTEM images of light element materials, Beilstein J. Nanotech.  2, 394-404 (2011).
    [ Paper , Beilstein  online  ]
  4. Jan Kucera and Axel Groß, Influence of water on the properties of an Au/Mpy/Pd metal-molecule-metal junction, Beilstein J. Nanotech. 2, 384-393 (2011).
    [ Paper , Beilstein  online  ]
  5. M. Roos, B. Uhl, D. Künzel, H.E. Hoster, A. Groß, R.J. Behm, Intermolecular vs molecule-substrate interaction - a combined STM and theoretical study of supramolecular phases on graphene/Ru(0001), Beilstein J. Nanotech.,  2, 365-373 (2011).
    [ Paper , Beilstein  online  ]
  6. H.E. Hoster, A. Bergbreiter, O.B. Alves, R.J. Behm, and A. Groß, Electrocatalytic reactivity of bimetallic nanostructures and nanostructured surfaces, in: Nanotechnology-Fundamentals and Application of Functional Nanostructures, Eds. T. Schimmel, H. v. Loehneysen, and M. Barczewski, Baden-Württemberg Stiftung, Research Series. No. 56, Karlsruhe (2011), p. 333-354. ISBN: 978-3-00-030810-9
    [Baden-Württemberg-Stiftung online  ]
  7. D. Künzel, K. Tonigold, J. Kucera, M. Roos, H.E. Hoster, R.J. Behm, A. Groß, Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study, ChemPhysChem 12,  2242-2245 (2011).
    [ Preprint , ChemPhysChem online ]
  8. M. Roos, D. Künzel, B. Uhl, H. Huang, O.B. Alves, H.E. Hoster, Axel Groß, R.J. Behm, Hierarchical Interactions and their Influence upon the Adsorption of Organic Molecules on a Graphene Film, J. Am. Chem. Soc. 133, 9208-9211 (2011).
    [ Preprint , JACS online ]
  9. O. Potzel and G. Taubmann, The pressure induced B1–B2 phase transition of alkaline halides and alkaline earth chalcogenides. A first principles investigation , J. Solid State Chem. 184, 1079-1084 (2011).
    [ J. Solid State Chem. online ]
  10. J.C. Meyer, S. Kurasch, H.J. Park, V. Skakalova, D. Künzel, A. Groß, A. Chuvilin, G. Algara-Siller, S. Roth, T. Iwasaki, U. Starke, J. Smet and U. Kaiser,  Experimental analysis of charge redistribution due to chemical bonding by High-Resolution Transmission Electron Microscopy, Nature Materials 10, 209-215 (2011).
    [Preprint (arXiv) , Nature Materials online ]
  11. S. Schnur and A. Groß, Challenges in the first-principles description of reactions in electrocatalysis, Catal. Today 165, 129-137 (2011).
    [ Preprint , Catalysis Today online ]
  12. A. Groß, Dynamics of reactions at surfaces, in "Modelling of Heterogeneous Catalytic Reactions", ed. Olaf Deutschmann, Wiley, 2011, pp. 39-70.
    [Preprint,   Wiley online ]
  13. A. Groß and Sebastian Schnur, Computational chemistry applied to reactions in electrocatalysis,  in "Catalysis in Electrochemistry: From Fundamentals to Strategies for Fuel Cell Development", ed. Elizabeth Santos and Wolfgang Schmickler, Wiley, 2011, pp. 165-196.
    [Preprint, Wiley online ]