Institut für Theoretische Chemie

Institute of Theoretical Chemistry: Selected Publications

For some publications you can either download a gzipped PostScript file or a PDF file of the preprint version, a PDF file of the final article, or a link to the online version of the respective journal is provided. A download of the online version may require an authorization.

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Gallery of cover images and graphics

Publications in 2008

  1. P. Jakob , K. Anhut, S. Schnur, and A. Groß, Monodisperse microisland formation on Ni/Ru(0001) monolayers, Phys. Rev. Lett. 101, 206101 (2008).
    [Preprint (PDF), PRL online, Article (PDF)]
  2. Y. Gohda, S. Watanabe, and Axel Groß, Quantum electron transport through ultrathin Si films: effects of the interface passivation on Fermi-level pinning, Phys. Rev. Lett. 101, 166801 (2008).
    [Preprint (PDF), PRL online, Article (PDF)]
  3. Jan Kucera and Axel Groß, Adsorption of 4-mercaptopyridine on Au(111): a periodic DFT study, Langmuir , 24, 13985-13992 (2008).
    [Preprint (PDF), Langmuir online]
  4. Yoshihiro Gohda, Sebastian Schnur, Axel Groß, Influence of water on elementary reaction steps in electrocatalysis, Faraday Discuss. 140, 233-244 (2008).
    [Preprint (PDF), RSC online, Article (PDF)]
  5. C. Carbogno, J. Behler, A. Groß, and K. Reuter, Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111), Phys. Rev. Lett. 101, 096104 (2008).
    [Preprint (PDF), PRL online, Article (PDF)]
  6. C. Mosch, C. Koukounas, N. Bacalis, A. Metropoulos, A. Groß, and A. Mavridis, Interaction of dioxygen with Al clusters and Al(111): A comparative theoretical study, J. Phys. Chem. C 112, 6924 (2008).
    [Preprint (PDF), JPCC online]
  7. Stefan Frank, Christoph Hartnig, Axel Groß, and Wolfgang Schmickler, Spiral adsorbate structures on monoatomic nanowire electrodes, Chem. Phys. Chem. 9, 1371 - 1374 (2008)
    [Preprint (PDF), ChemPhysChem online]
  8. A. Groß, Ab initio molecular dynamics simulations of the adsorption of H2 on palladium surfaces, NIC Symposium 2008, Proceedings ed. by D. Wolf, G. Münster, M. Kremer, John von Neumann Institute for Computing, Jülich, NIC Series 39, pp. 213-220, 2008.
    [Preprint (PDF), Preprint (PS) , Article (PDF)]
  9. Axel Groß, Adsorption at nanostructured surfaces from first principles, J. Comput. Theor. Nanosci. 5, 894-922 (2008).
    [Preprint (PDF) , J. Comput. Theor. Nanosci. online]
  10. S. Karakalos, S. Ladas, P. Janecek, F. Sutara, V. Nehasil, N. Tsud, K. Prince, V. Matolin, C. Chab, N. I. Papanicolaou, A. Dianat, A. Groß, Comparative study of synchrotron radiation photoelectron valence band spectra and the corresponding ab-initio calculated density of states in the Sn/Ni(111) system , Thin Sol. Films 516, 2962 (2008).
    [Preprint (PDF), Thin Solid Films online]
  11. Christoph Meier, Katharina Landfester, Daniela Künzel, Thomas Markert, Axel Groß, Ulrich Ziener, Hierarchically self-assembled host-guest network at the solid/liquid-interface for single molecule manipulation, Angew. Chem. Int. Ed. 47, 3821 (2008).
    [Preprint (PDF), Angewandte online]