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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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).
    [Preprint , 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]