Institute for Theoretical Chemistry: Selected Publications

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[all | 2013 | 2012 |2011 | 2010 |2009|2008|2007|2006|2005|2004|2003|2002|earlier than 2002| Press Releases]

Publications in 2013

1. 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, subm. to PhysChemChemPhys.
2. Katrin Tonigold-Forster, Xia Stammer, Christof Wöll, and  Axel Groß, Temperature effects in the vibrational spectra of self-assembled monolayers, subm. to Phys. Rev. Lett.
   [Preprint]
3. 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 , subm. to ACS Nano
   [Preprint]
4. Nicolas Hörmann and  Axel Groß, Stability, composition and properties of Li₂FeSiO₄ surfaces studied by DFT, subm. to J. Solid State Electrochem.
   [Preprint]
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. Michael Mehlhorn, Sebastian Schnur, Axel Groß and Karina Morgenstern, The influence of the electric field on the water structure near charged surfaces, ChemElectroChem, accepted for publ., DOI: 10.1002/celc.201300063.
7. 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 ]
8. 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]
9. X. Lin, A. Dasgupta, F. Xie, A. Groß, F. Evers, and Th. Schimmel, Elucidating microscopic processes in electrochemically controlled Pb atomic-scale switches,  in: Nanotechnology-Fundamentals and Application of Functional Nanostructures, Eds. T. Schimmel, H. v. Loehneysen, and M. Barczewski, Baden-Württemberg Stiftung, submitted.
   [Preprint]
10. 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]
11. 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]
12. 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]
13. Tanglaw Roman and A. Groß, Structure of water layers on hydrogen-covered Pt electrodes, Catal. Today.  202, 183–190 (2013).
    [Preprint, Catalysis Today online  ]
14. 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  ]