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 2021

  1. Miftahussurur Hamidi Putra, Sebastian Seidenath, Stephan Kupfer, Stefanie Gräfe, Axel Groß, Coupling of photoactive transition metal complexes to a functional polymer matrix, Chem. Eur. J. 27, 17104 (2021), DOI: 10.1002/chem.202102776, Open Access, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-2wlll
    [ Paper , Chem. Eur. J. online , Preprint, ChemRxiv]
  2. Axel Groß, Molecular Dynamics of the Electrochemical Interface and the Double Layer, p. 201-220, 2021, in Atomic-Scale Modelling of Electrochemical Systems, edited by Marko Melander, Tomi Laurila, Kari Laasonen, ISBN: 978-1-119-60561-4, John Wiley and Sons Ltd.
    [ Wiley online ]
  3. Mohammad J. Eslamibidgoli, Jun Huang, Piotr M. Kowalski, Michael H. Eikerling, Axel Groß, Deprotonation and Cation Adsorption on the NiOOH/Water Interface: A Grand-Canonical First-Principles Investigation, Electrochim. Acta 398, 139253 (2021), DOI: 10.1016/j.electacta.2021.139253 ,  ChemRxiv, DOI: 10.33774/chemrxiv-2021-l2mbl
    [ Electrochimica Acta , Preprint, ChemRxiv , Open Access until December 2, 2021  ]
  4. Jun Huang, Mengru Li, Mohammad J. Eslamibidgoli, Michael Eikerling, Axel Groß,  Cation overcrowding effect on the oxygen evolution reaction, JACS Au 1, 1752-1765 (2021), DOI: 10.1021/jacsau.1c00315 , Open Access
    [ Paper , JACS Au]
  5. Xiaohang Lin, Xue-Lei Tian, Lin Song, Minghao Hua, Axel Groß, Restructuring of lead electrodes upon adsorption of NO3- anions studied from first-principles and its relevance for the operation of lead quantum switches, J. Phys. Chem. C 125, 17962–17970 (2021), DOI: 10.1021/acs.jpcc.1c04352 
    [ JPCC online ]
  6. Mohsen Sotoudeh, Manuel Dillenz, and Axel Groß, Mechanism of magnesium transport in spinel chalcogenides, Adv. Energy Sustainability Res. 2, 2100113 (2021), DOI: 10.1002/aesr.202100113, Open Access.
    [ Paper, AESR online, Inside Back Cover ]
  7. Jin Han, Holger Euchner, Matthias Kuenzel, Seyed Milad Hosseini, Axel Groβ, Alberto Varzi, Stefano Passerini, A Thin and Uniform Fluoride-based Artificial Interphase for the Zinc Metal Anode Enabling Reversible Zn/MnO2 Batteries, ACS Energy Lett. 6, 3063–3071 (2021), DOI: 10.1021/acsenergylett.1c01249 
    [  ACS Energy Lett. online ]
  8. Shilong Chen, Ali M. Abdel-Mageed, Mengru Li, Sebastian Cisneros, Joachim Bansmann, Jabor Rabeah, Angelika Brückner, Axel Groß, and R. Jürgen Behm, Electronic Metal-Support Interactions and their Promotional Effect on CO2 Methanation on Ru/ZrO2 Catalysts, J. Catal. 400, 407 (2021), DOI: 10.1016/j.jcat.2021.06.028 
    [ J. Catal. online ]
  9. Mengru Li, Sung Sakong, and Axel Groß, In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2, ACS Catal. 11, 7411-7421 (2021), DOI: 10.1021/acscatal.1c01406
    [ ACS Catalysis, Preprint, ChemRxiv]
  10. Behnaz Rahmani Didar, Lada Yashina, and Axel Groß, First-principles study of the surfaces and equilibrium shape of discharge products in Li-air batteries, ACS Appl. Mater. Interfaces 13, 24984–24994 (2021),  DOI: 10.1021/acsami.1c05863
    [ ACS Appl. Mater. Interfaces online ]
  11. Valerii V. Isaev, Artem V. Sergeev, Tatiana K. Zakharchenko, Daniil M. Itkis, Axel Groß, Lada Yashina, Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O2 Batteries, J. Electrochem. Soc. 168, 030520 (2021), DOI: 10.1149/1945-7111/abe6ec 
    [  JES online ]
    Erratum  DOI: 10.1149/1945-7111/ac2acd
    [ JES_online ]
  12. Yanjiao Ma, Yuan Ma, Holger Euchner, Xu Liu, Huang Zhang, Bingsheng Qin, Dorin Geiger, Johannes Biskupek, Anna Carlsson, Ute Kaiser, Axel Groß,  Stefano Passerini, and Dominic Bresser, An alternative charge storage mechanism for high-performance sodium-ion and potassium-ion anodes, ACS Energy Lett. 6, 915-924 (2021), DOI: 10.1021/acsenergylett.0c02365
    [  ACS Energy Lett. online , Supplementary Cover ]
  13. Katrin Forster-Tonigold, Jihyun Kim, Joachim Bansmann, Axel Groß, and Florian Buchner, Model studies of the Solid Electrolyte Interphase Formation: Reaction of  Li with Ultrathin Adsorbed Ionic Liquid Films and Co3O4(111) Thin Films, ChemPhysChem 22, 441-454 (2021), DOI: 10.1002/cphc.202001033, Open Access
    [ Reprint, ChemPhysChem online]
  14. Axel Groß, Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective, Curr. Opin. Electrochem. 27, 100684 (2021), DOI: 10.1016/j.coelec.2020.100684
    [ Preprint,  Curr. Opin. Electrochem. online ]
  15. David Mahlberg and Axel Groß, Vacancy assisted diffusion on single-atom surface alloys, ChemPhysChem 22, 29-39 (2021), DOI: 10.1002/cphc.202000838, Open Access
    [ Reprint,  ChemPhysChem online, ChemPhysChem cover feature ]
  16. Paola Quaino, Estefania Colombo, Fernanda Juarez, Elizabeth Santos, Gustavo Belletti, Axel Groß, and Wolfgang Schmickler, On the first step in zinc deposition – a case of nonlinear coupling with the solvent, Electrochem. Comm. 122, 106876 (2021),  DOI: 10.1016/j.elecom.2020.106876,  Open Access
    [ Paper,  Electrochem. Comm. online ]