Institute for Theoretical Chemistry: Selected Publications

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[all | 2012 |2011 | 2010 |2009|2008|2007|2006|2005|2004|2003|2002|earlier than 2002| Press Releases]

Publications in 2012

  1. C. Carbogno, A. Groß, J. Meyer, and K. Reuter, O2 Adsorption Dynamics at Metal Surfaces: Non-Adiabatic Effects, Dissociation and Dissipation,  to appear in "Dynamics of Gas-Surface Interactions: Atomic-level Description of Elementary Processes", eds. Ricardo Díez Muiño and Heriberto Fabio Busnengo, Springer.
    [Preprint]
  2. 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  ]
  3. A. Groß, Hydrogen on metal surfaces: Forever young, Surf. Sci. 606, 690-691 (2012).
    [Preprint , Surface Science online  ]
  4. Tanglaw Roman and A. Groß, Structure of water layers on hydrogen-covered Pt electrodes, Catal. Today, submitted.
    [Preprint]
  5. 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  ]
  6. A. Groß, Ab initio molecular dynamics simulations of the adsorption on complex surfaces, Proceedings of the NIC Symposium 2012, John von Neumann Institute for Computing, 2012, Jülich, NIC Series Volume 45, 107-114.
    [Preprint , NIC online  ]
  7. Thomas Waldmann, Daniela Künzel, Harry E. Hoster, Axel Groß, R. Jürgen Behm, Oxidation of an organic adlayer - a bird's eye view, subm. to JACS
  8. 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  ]
  9. T. Waldmann, C. Nenon, K. Tonigold, H.E. Hoster, A. Groß, and R.J. Behm, Substrate configuration effects on large organic molecule adsorption, subm. to ACS Nano.