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.

[all | 2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 and earlier | Press Releases | Online Presentations ]

Gallery of cover images and graphics

Publications in 2017

  1. Luis A. Mancera, Albert K. Engstfeld, Andreas Bensch, R. Jürgen Behm, and A. Groß, Challenges in bimetallic multilayer structure formation: Pt growth on Cu monolayers on Ru(0001), PhysChemChemPhys   19, 24100-24014 (2017).
    [  PCCP online ]
  2. Mohammad Javad Eslamibidgoli, Axel Groß, and Michael Eikerling, Surface configuration and wettability of nickel (oxy)hydroxides: a first principles investigation, PhysChemChemPhys 19, 22659-22669 (2017). (selected as PCCP HOT article)
    [  PCCP online , Inside Cover ]
  3. F.-Q. Xie, X.-H. Lin, A. Gross, F. Evers, F. Pauly, and Th. Schimmel, Multiplicity of atomic reconfigurations in a Pb single-atom transistor, Phys. Rev. B  95, 195415 (2017).
    [ Preprint  , Phys. Rev. B online ]
  4. A. Sergeev, A. Chertovich, D. Itkis, A. Sen, A. Groß, A. Khoklov, Electrode/electrolyte interface in the Li-O2 battery: Insight from molecular dynamics study, J. Phys. Chem. C 121, 14463-14469 (2017).
    [arXiv , J. Phys. Chem. C online ]
  5. Axel Groß and Ludwig A. Kibler, Elementary reaction steps in Electrocatalysis: Theory meets experiment, Foreword of a Special Issue of Electrocatalysis, Electrocatal. 8, 499-500 (2017).
    [ Preprint , Electrocatalysis online , Front cover ]
  6. Sung Sakong and Axel Groß, Methanol oxidation on Pt(111) from first-principles in heterogeneous and electro-catalysis, Electrocatal. 8, 577-586 (2017).
    [ Preprint , Electrocatalysis online ]
  7. Sung Sakong, Julia M. Fischer, David Mahlberg, R. Jürgen Behm and Axel Groß, Influence of step and island edges on local adsorption properties: Hydrogen adsorption on Pt monolayer island modified Ru(0001) electrodes, Electrocatal. 8, 530-539 (2017).
    [ Preprint , Electrocatalysis online ]