Institute of Theoretical Chemistry

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 2013

  1. Oliver Potzel and Gerhard Taubmann, The pressure dependence of the solid state structure of biphenyl from DFT calculations, PhysChemChemPhys  15, 20288–10293 (2013).
    [Preprint, PCCP online]
  2. Berndt Koslowski, Anna Tschetschetkin, Norbert Maurer, and Paul Ziemann, Jan Kučera and Axel Groß, 4,4'-dithiodipyridine on Au(111): a combined STM, STS, and DFT study, J. Phys. Chem. C 117, 20060-20067 (2013).
    [Preprint , JPCC online ]
  3. Katrin Forster-Tonigold, Xia Stammer, Christof Wöll, and  Axel Groß, Temperature e ffects in the vibrational spectra of self-assembled monolayers, Phys. Rev. Lett. 111, 086102 (2013).
    [Preprint, PRL online]
  4. Florian Buchner, Katrin Forster-Tonigold, Benedikt Uhl, Dorothea Alwast, Nadja Wagner, Axel Groß, and R. Jürgen Behm, Towards the Microscopic Identification of Anions and Cations at the Ionic Liquid | Ag(111) Interface: A Combined Experimental and Theoretical Investigation , ACS Nano 7, 7773-7784 (2013).
    [Preprint, ACS Nano online]
  5. P. Quaino, N. Luque, G. Soldano, R. Nazmutdinov, E. Santos, T. Roman, A. Lundin, A. Groß, and W. Schmickler,  Solvated protons in density functional theory - a few examples , Electrochim. Acta 105, 248-253 (2013).
    [Preprint, Electrochim. Acta online]
  6. Daniela Künzel and  Axel Groß, Influence of the solvent on the stability of bis(terpyridine) structures on graphite, Beilstein J. Nanotechnol.  4, 269–277 (2013).
    [Preprint, BJNano online, Article ]
  7. Tanglaw Roman and  Axel Groß, Periodic density-functional theory calculations on work-function changes induced by adsorption of halogens on Cu(111), Phys. Rev. Lett. 110, 156804 (2013).
    [Preprint, PRL online]
  8. X. Lin, A. Dasgupta, F. Xie, A. Groß, F. Evers, and Th. Schimmel, Elucidating microscopic processes in electrochemically controlled Pb atomic-scale switches,  in: Advances in Nanotechnology - Physics, Chemistry, and biology of Functional Nanostructures, Eds. T. Schimmel, H. v. Loehneysen, and M. Barczewski, Baden-Württemberg Stiftung "Research" Series No. 69, 197-219 (2013), ISBN 978-3-00-039257-3.
    [Preprint]
  9. L. Mancera, R.J. Behm, and A. Groß, Structure and local reactivity of PdAg/Pd(111) surface alloys, PhysChemChemPhys  15, 1497–1508 (2013).
    [Preprint, PCCP online]
  10. L. Mancera and D.M. Benoit, Towards an understanding of the vibrational spectrum of the neutral Au7 cluster, PhysChemChemPhys  15, 1929–1943 (2013).
    [ PCCP online]
  11. C. Carbogno, A. Groß, J. Meyer, and K. Reuter, O2 Adsorption Dynamics at Metal Surfaces: Non-Adiabatic Effects, Dissociation and Dissipation,  in "Dynamics of Gas-Surface Interactions: Atomic-level Description of Elementary Processes", eds. Ricardo Díez Muiño and Heriberto Fabio Busnengo, Springer Series in Surface Sciences, Vol. 50, pp. 389-419 (2013).
    [Preprint, Springer online]
  12. Tanglaw Roman and A. Groß, Structure of water layers on hydrogen-covered Pt electrodes, Catal. Today.  202, 183–190 (2013).
    [Preprint, Catalysis Today online  ]
  13. A. Groß, Ab initio molecular dynamics study of H2 adsorption on sulfur- and chlorine-covered Pd(100) , Surf. Sci.  608, 249–254 (2013).
    [Preprint, Surface Science online  ]