Institut für Theoretische Chemie

Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2014

  1. P. Schnäbele, R. Korytar, A. Bagrets, T. Roman,T. Schimmel, A. Groß, and F. Evers, Ab-initio Transport Calculations for Single-atom Copper Junctions in the Presence of Hydrogen Chloride, J. Phys. Chem. C 118, 28252 (2014).  
    [ JPCC online]
  2. Axel Groß, Theory of solid/electrolyte interfaces, Psi-k Highlight #125, shortened version of a book chapter that will appear in Surface and Interface Science, Vol. 7: Solid/Liquid and Biological Interfaces, ed. by Klaus Wandelt, WILEY-VCH Verlag GmbH & Co.
    [ Psi-k Highlight, Psi-k Webpage]
  3. Markus Jäckle and Axel Groß, Microscopic properties of lithium, sodium and magnesium battery anode materials related to possible dendrite growth, J. Chem. Phys. 141, 174710 (2014).
    [Preprint , JCP online]
  4. Katrin Forster-Tonigold and Axel Groß, Dispersion corrected RPBE studies of liquid water, J. Chem. Phys. 141, 064501 (2014).
    [Preprint, JCP online]
  5. Axel Groß, Florian Gossenberger, Xiaohang Lin, Maryam Naderian, Sung Sakong, and Tanglaw Roman, Water structures at metal electrodes studied by ab initio molecular dynamics simulations, J. Electrochem. Soc. 161, E3015-E3020 (2014).
    [Preprint , JES online]
  6. Tanglaw Roman, Florian Gossenberger, Katrin Forster-Tonigold, and  Axel Groß, Halide adsorption on close-packed metal electrodes, PhysChemChemPhys 16,  13630-13634 (2014).
    [Preprint, PCCP online ]
  7. Nicolas Hörmann and  Axel Groß, Polar surface energies of iono-covalent materials: Implications of a charge transfer model tested on  Li2FeSiO4 surfaces, ChemPhysChem 15,  2058-2069 (2014).
    [ ChemPhysChem online]
  8. Axel Groß, Kleinste Teilchen mit großer Wirkung, HZwei, Magazin für Wasserstoff und Brennstoffzellen 14, 26 (2014).
    [Preprint, HZwei online]
  9. Xiaohang Lin, Arindam Dasgupta, Fangqing Xie, Thomas Schimmel, Ferdinand Evers and  Axel Groß, Exchange processes in the contact formation of Pb electrodes, Electrochim. Acta 140, 505-510 (2014).
    [Preprint, Electrochim. Acta online ]
  10. Florian Gossenberger, Tanglaw Roman, Katrin Forster-Tonigold, and  Axel Groß, Change of the work function of platinum electrodes induced by halide adsorption, Beilstein J. Nanotechnol. 5, 152-161 (2014).
    [Preprint, BJNano online, Article ]
  11. Nicolas Hörmann and  Axel Groß, Stability, composition and properties of Li2FeSiO4 surfaces studied by DFT, J. Solid State Electrochem. 18, 1401-1413 (2014).
    [Preprint , J. Solid State Electrochem online]
  12. Michael Mehlhorn, Sebastian Schnur, Axel Groß and Karina Morgenstern, Molecular-scale imaging of water near charged surfaces, ChemElectroChem 1, 431-435 (2014).
    [Preprint , ChemElectroChem online]
  13. Cristina Diaz, Axel Gross, Bret Jackson, and Geert-Jan Kroes, Elementary Molecule-Surface Scattering Processes Relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations, in Molecular Quantum Dynamics: From Theory to Applications, ed. Fabien Gatti, Springer Physical Chemistry in Action, pp. 31-58 (2014), DOI 978-3-642-45290-1_2 .
    [ Springer online]