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 | 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. Axel Groß, Hot atom chemistry: oxygen at stepped platinum surfaces, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-tq4kw
    [ Preprint , ChemRxiv]
  2. Jun Huang, Victor Clement, Axel Groß, Juan Feliu,  pH effects on hydrogen peroxide reactions at platinum signal a cation-mediated surface charge effect, submitted.
  3. Behnaz Rahmani Didar and Axel Groß, Solvation structure and dynamics of Li and LiO2 and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations,  invited submission to the special issue on "Fundamental Electrocatalysis" of the Chin. J. Catal., posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-jmn9c
    [ Preprint, Supporting Information, ChemRxiv ]
  4. Holger Euchner and Axel Groß, Atomistic modeling of Li- and post-Li ion batteries, submitted as a Research Update to Phys. Rev. Mater., posted on arXiv, identifier 2112.05971
    [ Preprint , arXiv]
  5. Katharina Helmbrecht, Holger Euchner, and Axel Groß, Revisiting the chevrel phase: Impact of dispersion corrections on the properties of  Mo6S8 for cathode applications, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-d77zd
    [ Preprint , ChemRxiv]
  6. Florian Buchner, Katrin Forster-Tonigold, Tim Bolter, Alexander Rampf, Jens Klein, Axel Groß, R. Jürgen Behm, Interaction of Mg with the Ionic Liquid BMP-TFSI – An Experimental and Computational Model Study of the Electrode – Electrolyte Interface in Post-Lithium Batteries, submitted to J. Vac. Sci. Technol. A.
  7. Luis A. Mancera, Thomas Diemant, Axel Groß and R. Jürgen Behm, Molecular and dissociative hydrogen adsorption on bimetallic PdAg/Pd(111) surface alloys: A combined experimental and theoretical study, submitted to J. Phys. Chem. C.
  8. Manuel Dillenz, Mohsen Sotoudeh, Clarissa Glaser, Jürgen Janek, Axel Groß, Holger Euchner, Unravelling charge carrier mobility in d0-metal-based spinels, invited submission to Adv. Energy Mater.
  9. Fernanda Juarez, Hui Yin, and Axel Groß, Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study invited submission to the Cynthia Friend Festschrift, J. Phys. Chem. C, posted on ChemRxiv, DOI:  10.26434/chemrxiv-2021-h2rrd
    [ Preprint, Supporting Information, ChemRxiv   ]
  10. Axel Groß, Quantum chemistry and machine learning in computational materials and interface chemistry, Extended abstract for the 7th bwHPC Symposium 2021, Ulm University, accepted.
    [ Preprint ]
  11. Mohsen Sotoudeh and Axel Groß, Descriptor and scaling relations for ion mobility in crystalline solids, JACS Au, accepted for publication, DOI: 10.1021/jacsau.1c00505 . Preprint posted at Reseach Square, DOI: 10.21203/
    [ Preprint, Research Square]
  12. Sung Sakong, Jun Huang, Michael Eikerling, Axel Groß,  The Structure of the Electric Double Layer: Atomistic vs. Continuum Approaches , Curr. Opin. Electrochem., submitted, posted on OPARU,  DOI: 10.18725/OPARU-39697
    [ Preprint , OPARU]
  13. Axel Groß and Sung Sakong,  Ab initio simulations of water/metal interfaces, invited contribution to the thematic issue on Computational Electrochemistry in Chem. Rev., submitted, posted on OPARU,  DOI: 10.18725/OPARU-38522
    [ Preprint , OPARU]
  14. 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
    [ Preprint , Chem. Eur. J. onlineChemRxiv]
  15. 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 ]
  16. 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
    [ Preprint , Electrochimica Acta , ChemRxiv , Open Access until December 2, 2021  ]
  17. Jun Huang, Mengru Li, Mohammad J. Eslamibidgoli, Michael Eikerling, Axel Groß,  Cation overcrowding effect on the oxygen evolution reactions, JACS Au 1, 1752-1765 (2021), DOI: 10.1021/jacsau.1c00315 , Open Access
    [ Paper , JACS Au]
  18. 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 ]
  19. 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.
    [ PaperAESR online, Inside Back Cover ]
  20. 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 ]
  21. 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 ]
  22. 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
    Preprint, ACS CatalysisChemRxiv]
  23. 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 ]
  24. 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 ]
  25. 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 ]
  26. 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]
  27. 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
    [ PreprintCurr. Opin. Electrochem. online ]
  28. 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
    [ ReprintChemPhysChem online, ChemPhysChem cover feature ]
  29. 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
    [ PaperElectrochem. Comm. online ]