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 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 and earlier | Press Releases | Presentations ]

Gallery of cover images and graphics

Gallery of cover images and graphics

  • Sung Sakong, Ann-Kathrin Henß, Joost Wintterlin, and Axel Groß, Diffusion on a crowded surface: kMC simulations, J. Phys. Chem. C 124, 15216–15224 (2020), DOI: 10.1021/acs.jpcc.0c03042
    [ JPCC online ]  
  • Yanjiao Ma, Yuan Ma, Gabriele Giuli, Holger Euchner, Axel Groß, Giovanni Orazio Lepore, Francesco d'Acapito, Dorin Geiger, Johannes Biskupek, Ute Kaiser, Hanna M. Schütz, Anna Carlsson, Thomas Diemant, R. Jürgen Behm, Matthias Kuenzel,  Stefano Passerini, and Dominic Bresser, Introducing highly redox-active atomic centers into insertion-type electrodes for Lithium-ion batteries, Adv. Energy Mater.  10, 2000783 (2020), DOI:  10.1002/aenm.202000783
    [ Adv. Energy Mater. online ]  
  • Daniel Stottmeister and Axel Groß, Strain Dependence of Metal Anode Surface Properties, ChemSusChem 13, 3147-3153 (2020), DOI: 10.1002/cssc.202000709 
    [ ChemSusChem online ]  
  • Sung Sakong and Axel Groß, Water structures on a Pt(111) electrode from ab initio molecular dynamics simulations for a variety of electrochemical conditions, Phys. Chem. Chem. Phys. 22, 10431-10437 (2020),  DOI: 10.1039/C9CP06584A
    [ PCCP online ]
  • M. Anji Reddy, M. Helen,  A. Groß, Maximilian Fichtner, Holger Euchner,  Insight into Sodium Insertion and Storage Mechanism in Hard Carbon, ACS Energy Lett. 3, 2851-2857 (2018).
    [  ACS Energy Lett. online ]
  • Markus Jäckle, Katharina Helmbrecht, Malte Smits, Daniel Stottmeister, and A. Groß, Self-Diffusion Barriers: Possible Descriptors for Dendrite Growth in Batteries?, Energy Environ. Sci. 11, 3400-3407 (2018).
    [  Energy Environ. Sci. online ]
  • 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 ]
  • 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 ]
  • 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 ]
  • 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 ]
  • Julia M. Fischer, David Mahlberg, Tanglaw Roman, and Axel Groß, Water adsorption on bimetallic PtRu/Pt(111)  surface alloys,  Proc. R. Soc. A 472, 20160618 (2016).
    [ Preprint   ,   Proceedings A online ]
  • Sung Sakong, Katrin Forster-Tonigold, and Axel Groß, The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles, J. Chem. Phys. 144,  194701 (2016); JCP featured article.
    [ Preprint  , JCP online ]
  • S. Sakong, C. Mosch, A. Lozano, H.F. Busnengo, and A. Groß, Lowering reaction barriers in surface reactions through concerted reaction mechanisms, ChemPhysChem 13, 3467–3471 (2012).
    [Preprint, ChemPhysChem online  ]