Institute of Theoretical Chemistry: Selected Publications

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Publications in 2012

  1. S.P. Rittmeyer and A. Groß, Structural and Electronic Properties of Oligo- and Polythiophenes Modified by Substituents, Beilstein J. Nanotechnol.  3, 909–919 (2012).
    [Preprint , BJNano online, Article ]
  2. S. Sakong, C. Mosch, A. Lozano, H.F. Busnengo, and A. Groß, Lowering reaction barriers in surface reactions through concerted reaction mechanisms, ChemPhysChem 13, 3467–3471 (2012).
    [Preprint, ChemPhysChem online  , Inside cover ]
  3. Tanglaw Roman, Jan Kucera, Katrin Tonigold, Xiaohang Lin, Daniela Künzel and A. Groß, Structures and processes at metal-liquid interfaces, inside 10, 48-53 (2012).
    [Preprint, inside online  ]
  4. T. Waldmann, C. Nenon, K. Tonigold, H.E. Hoster, A. Groß, and R.J. Behm, Substrate configuration effects on large organic molecule adsorption, PCCP 14, 10726–10731 (2012).
    [ Preprint , PCCP online  ]
  5. N. Bacalis, A. Metropoulos, and A. Groß, Theoretical study of the O2 + Al4 (tetrahedal) system in its singlet state and comparison with its triplet state, J. Phys. Chem. C 116, 16430–16435 (2012).
    [Preprint, J. Phys. Chem. C online  ]
  6. Thomas Waldmann, Daniela Künzel, Harry E. Hoster, Axel Groß, R. Jürgen Behm, Oxidation of an organic adlayer - a bird's eye view, J. Am. Chem. Soc. 134, 8817–8822 (2012).
    [Preprint , JACS online  ]
  7. Xiaohang Lin and A. Groß, First-principles study of the water structure on flat and stepped gold surfaces, Surf. Sci. 606, 886-891 (2012).
    [Preprint , Surface Science online  ]
  8. A. Groß, Hydrogen on metal surfaces: Forever young, Surf. Sci. 606, 690-691 (2012).
    [Preprint , Surface Science online  ]
  9. Katrin Tonigold and A. Groß, Dispersive interactions in water bilayers at metallic surfaces: a comparison of the PBE and RPBE functional including semi-empirical dispersion corrections, J. Comput. Chem. 33, 695-701 (2012) .
    [Preprint, JCC online  ]
  10. A. Groß, Ab initio molecular dynamics simulations of the adsorption on complex surfacesProceedings of the NIC Symposium 2012, John von Neumann Institute for Computing, 2012, Jülich, NIC Series Volume 45, 107-114.
    [Preprint , NIC online  ]
  11. J. Kucera and A. Groß, Reduced Pd density of states in Pd/SAM/Au junctions: the role of adsorbed hydrogen atoms, PhysChemChemPhys 14, 2353-2361 (2012).
    [ Preprint , PCCP online  ]