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 2009

  1. A. Groß, Ab initio molecular dynamics study of hot atom dynamics after dissociative adsorption of H2 on Pd(100), Phys. Rev. Lett. 103, 246101 (2009).
    [ Preprint, PRL online]
  2. E. Demirci, C. Carbogno, A. Groß and A. Winkler, Adsorption of CO on Ni/Cu(110) bimetallic surfaces, Phys. Rev. B  80, 085421 (2009).
    [Article (PDF), Phys. Rev. B online]
  3. D. Künzel, Th. Markert, A. Groß and D. Benoit, Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study , Phys. Chem. Chem. Phys. 11, 8867-8878 (2009).
    [Preprint, PCCP online]
  4. S. Schnur and A. Groß, Properties of metal-water interfaces studied from first principles, New J. Phys. 11,125003  (2009), Open Access.
    [Paper , NJP online ]
  5. A. Lozano, A. Groß and H.F. Busnengo, Adsorption dynamics of H2 on Pd(100) from first principles, Phys. Chem. Chem. Phys. 11, 5814-5822 (2009).
    [Preprint, PCCP online]
  6. A. Groß, Theoretical Surface Science - A microscopic perspective, Springer, 2nd, revised and enlarged edition, 342 p. 132 figs., 11 tabs., hardcover, ISBN: 978-3-540-68966-9.
    [Springer online; test an excerpt: PDF, PS]
  7. Mila Manolova, Hans-Gerd Boyen, Jan Kucera, Axel Groß, Andriy Romanyuk, Peter Oelhafen, Valentina Ivanova, and Dieter M. Kolb, Chemical interactions at metal/molecule interfaces in molecular junctions - a pathway towards molecular recognition, Adv. Mater. 21, 320 (2009).
    [Preprint (PDF), Advanced Materials online]
  8. Axel Groß, Tailoring the reactivity of bimetallic overlayer and surface alloy systems, J. Phys.: Condens. Mat. 21, 084205 (2009).
    [Preprint (PDF), J. Phys.: Condens Mat online]