Institute of Theoretical Chemistry: Selected Publications

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Publications in 2010

  1. N. Bacalis, A. Metropoulos and A. Groß, Theoretical study of the O2 interaction with a tetrahedral Al4 cluster, J. Phys. Chem. A 114, 11746 (2010).
    [ Preprint, JPCA online ]
  2. K. Tonigold and A. Groß, Adsorption of small aromatic molecules on the (111) surfaces of noble metals: a DFT study with semi-empirical corrections for dispersion effects, J. Chem. Phys. 132, 224701 (2010) .
    [ Preprint, Article , JCP online ]
  3. Xia Stammer, Katrin Tonigold, Asif Bashir, Daniel Käfer, Osama Shekhah, Christian Hülsbusch, Martin Kind, Axel Groß and Christof Wöll, A highly ordered, aromatic bidentate self-assembled monolayer on Au(111): a combined experimental and theoretical study, PCCP 12, 6445-6454  (2010).
    [ Preprint , PCCP online]
  4. B. Berberich and A. Groß, Quantum delocalization and correlation e ffects in one-dimensional chains of adsorbed hydrogen atoms, Phys. Rev. B 82, 195408 (2010)
    [ Preprint, Article , PRB online]
  5. E.I. Alexandrou, A. Groß, N.C. Bacalis, Theoretical investigation of the interaction of CH4 with Al2 and Al3 neutral and charged clusters , J. Chem. Phys. 132, 154701 (2010).
    [ Preprint, Article , JCP online]
  6. J. Kucera and A. Groß, Geometric and electronic structure of Pd/4-aminothiophenol/Au(111) metal-molecule-metal contacts: a periodic DFT study , Phys. Chem. Chem. Phys. 12, 4423-4430 (2010).
    [ Preprint , PCCP online]
  7. J.C. Meyer, S. Kurasch, H.J. Park, V. Skakalova, D. Künzel, A. Groß, A. Chuvilin,  S. Roth, and U. Kaiser,  Bonding Effects in Nitrogen Doped Graphene and Hexagonal Boron Nitride, Microsc. Microanal. 16, (Suppl.2 ) 542-543 (2010).
    [ Preprint  , Microsc. Microanal. online ]
  8. A. Groß, Ab initio molecular dynamics simulations of the adsorption of H2 on palladium surfaces,  ChemPhysChem. 11, 1374-1381 (2010).
    [ Preprint , ChemPhysChem online]
  9. Harry E. Hoster, Andreas Bergbreiter, Otávio B. Alves, R. Jürgen Behm, Axel Groß, Formation and chemical properties of nanostructured bimetallic surfaces, in: "Functional Nanostructures II", Springer Series Nanoscience & Technology, Eds. T. Schimmel and H. v. Löhneysen, Springer (2010).
    [ Preprint ]
  10. A. Lozano, A. Groß, and H. F. Busnengo, Molecular dynamics study of H2 dissociation on H-covered Pd(100), Phys. Rev. B 81, 121402(R) (2010).
    [ Article , PRB online]
  11. C. Meier, M. Roos, D. Künzel, A. Breitruck, H. Hoster, K. Landfester, A. Groß, R.J. Behm, U. Ziener, Concentration and coverage dependent adlayer structures: From two-dimensional networks to rotation in a bearing, J. Phys. Chem. C 114, 1268-1277 (2010).
    [Preprint, JPCC online]
  12. S. Schnur and A. Groß, Strain and coordination effects in the adsorption properties of early transition metals, Phys. Rev. B 81, 033402 (2010).
    [ Preprint , PRB online]
  13. Chr. Carbogno, J. Behler, K. Reuter, and Axel Groß, Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study, Phys. Rev. B 81, 035410 (2010).
    [ Preprint, PRB online]
  14. Felix Eberle, Marc Saitner, Hans-Gerd Boyen,  Jan Kucera, Axel Groß, Andriy Romanyuk, Peter Oelhafen, Marc D'Olieslaeger, Mila Manolova and Dieter M. Kolb, A molecular "double decker" - extending the limits of current metal-molecule hybrid structures,  Angew. Chem. Int. Ed. 49, 341-345 (2010).
    [Preprint, Angewandte Chemie online]