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.

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Gallery of cover images and graphics

Publications in 2022

  1. Cornelius Gauckler, Manuel Dillenz, Fabio Maroni, Lukas Fridolin Pfeiffer, Johannes Biskupek, Mohsen Sotoudeh, Qiang Fu, Ute Kaiser, Sonia Dsoke, Holger Euchner, Peter Axmann, Margret Wohlfahrt-Mehrens, Axel Groß, Mario Marinaro, Detailed structural and electrochemical comparison between high potential layered P2-NaMnNi- and doped P2-NaMnNiMg-oxides, ACS Appl. Energy Mat. 513735−13750 (2022), DOI: 10.1021/acsaem.2c02402
    [ Preprint,   ACS Appl. Energy Mat._online]
  2. Mohsen Sotoudeh and Axel Groß, Stability of magnesium binary and ternary compounds for batteries determined from first principles, J. Phys. Chem. Lett.  1310092−10100 (2022), DOI: 10.1021/acs.jpclett.2c02316 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-m90n5
    [ J. Phys. Chem. Lett. online, Preprint, ChemRxiv ]
  3. Katrin Forster-Tonigold, Florian Buchner, Joachim Bansmann, R. Jürgen Behm, Axel Groß, A combined XPS and computational study of the chemical reduction of BMP-TFSI by lithium, Batteries Supercaps 5, e202200307 (2022), Open Access, DOI: 10.1002/batt.202200307 posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-mpb1w
    [ Paper, Supporting Information, Batteries Supercaps online, Batteries Supercaps Cover profileChemRxiv ]
  4. Mengru Li, Axel Groß, and R. Jürgen Behm, Effect of O-vacancy concentration and proximity on the electronic metal-support interactions: Ru/ZrO2 catalysts, ACS Catal. 1210065−10079 (2022), DOI: 10.1021/acscatal.2c03332
    [ Preprint, ACS_Catal._online, ACS Article on Request (50 free e-prints until August 2023) ]
  5. Axel Groß, Quantum chemistry and machine learning in computational materials and interface chemistry, Extended abstract for the 7th bwHPC Symposium 2021, Ulm University, Proceedings of the 7th bwHPC Symposium ; 7 (2022). - p. 17-22. - Art.-Nr. 4. - ISBN 978-3-948303-29-7,  DOI: 10.18725/OPARU-46060
    [ Preprint , Online version ]
  6. Jun Huang, Victor Clement, Axel Groß, Juan Feliu, Understanding Surface Charge Effects in Electrocatalysis. Part 2: Hydrogen Peroxide Reactions at Platinum, Chin. J. Catal. 43, 2837–2849 (2022), DOI: 10.1016/S1872-2067(22)64138-X
    [ CJC_online]
  7. 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 Chin. J. Catal. 43, 2850–2857 (2022), DOI: 10.1016/S1872-2067(22)64098.1 , special issue on "Fundamental Electrocatalysis", posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-jmn9c .
    [ Preprint, Supporting Information, CJC_online , ChemRxiv ]
  8. Katharina Helmbrecht, Holger Euchner, and Axel Groß, Revisiting the chevrel phase: Impact of dispersion corrections on the properties of  Mo6S8 for cathode applications, Batteries & Supercaps 5, e202200002 (2022), DOI:  10.1002/batt.202200002 , Open Access.
    [ Paper , Batteries & Supercaps online ]
  9. Axel Groß, Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view J. Phys. Chem. C 126, 11439–11446 (2022), Perspective, Open Access, DOI: 10.1021/acs.jpcc.2c02734 .
    [ Paper, J. Phys. Chem. C online ]
  10. Axel Groß and Sung Sakong,  Ab initio simulations of water/metal interfaces, Chem. Rev. 122 , 10746–10776 (2022), DOI: 10.1021/acs.chemrev.1c00679, Open Access, thematic issue on Computational Electrochemistry.
    [ Paper , Chem. Rev. online]
  11. Matthias Scheffler, Martin Aeschlimann, Martin Albrecht, Tristan Bereau, Hans-Joachim Bungartz, Claudia Felser, Mark Greiner, Axel Groß, Christoph T. Koch, Kurt Kremer, Wolfgang E. Nagel, Markus Scheidgen, Christof Wöll, Claudia Draxl, FAIR data enabling new horizons for materials research, Nature 604,  635–642 (2022), DOI:  10.1038/s41586-022-04501-x
    [ Springer Nature full-text accessNature online ] 
  12. Manuel Dillenz, Mohsen Sotoudeh, Clarissa Glaser, Jürgen Janek, Axel Groß, Holger Euchner, Unravelling charge carrier mobility in d0-metal-based spinels, Batteries & Supercaps  5, e202200164 (2022), DOI: 10.1002/batt.202200164 , Open Access, Cover Picture DOI: 10.1002/batt.202200250
    [ Paper , Batteries & Supercaps online , Cover Picture online  ]
  13. Felix D. Goll, Gerhard Taubmann, and Ulrich Ziener, Static Scanning Tunneling Microscopy Images Reveal the Mechanism of Supramolecular Polymerization of an Oligopyridine on Graphite, Angew. Chem. Int . Ed. 2022, e202117580, DOI: 10.1002/anie.202117580.
    [ Angew. Chem. Int. Ed. ]
  14. Holger Euchner and Axel Groß, Atomistic modeling of Li- and post-Li ion batteries, Phys. Rev. Mater. 6, 040302 (2022),  Research Update, DOI: 10.1103/PhysRevMaterials.6.040302, posted on arXiv, identifier 2112.05971
    [ Preprint , Phys. Rev. Mater. online arXiv]
  15. Axel Groß, Hot atom chemistry: oxygen at stepped platinum surfaces, Appl. Surf. Sci. Adv. 9, 100240 (2022), DOI:  10.1016/j.apsadv.2022.100240, Open Access,  preprint posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-tq4kw
    [ Paper , Appl. Surf. Sci. Adv. onlineChemRxiv]
  16. Sung Sakong, Jun Huang, Michael Eikerling, Axel Groß,  The Structure of the Electric Double Layer: Atomistic vs. Continuum Approaches , Curr. Opin. Electrochem. 33, 100953 (2022) , DOI: j.coelec.2022.100953 , preprint posted on OPARU,  DOI: 10.18725/OPARU-39697.
    [ Preprint  Curr. Opin. Electrochem. onlineOPARU ]
  17. Mohsen Sotoudeh and Axel Groß, Descriptor and scaling relations for ion mobility in crystalline solids, JACS Au 2, 463–471 (2022), DOI:  10.1021/jacsau.1c00505 , Open Access
    [ Paper, JACS Au online, Cover Art]
  18. 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,  J. Phys. Chem. C 126, 3060–3077 (2022), Cynthia Friend Festschrift, DOI: 10.1021/acs.jpcc.1c10070
    [ J. Phys. Chem. C online ]
  19. Fernanda Juarez, Hui Yin, and Axel Groß, Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study J. Phys. Chem. C 126, 2561–2572 (2022) , Cynthia Friend Festschrift, DOI: 10.1021/acs.jpcc.1c09963, preprint posted on ChemRxiv, DOI:  10.26434/chemrxiv-2021-h2rrd
    [ J. Phys. Chem. C online, ACS Article on Request (50 free e-prints until January 2023),  Preprint, Supporting Information, ChemRxiv ]
  20. 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, J. Vac. Sci. Technol. A 40, 023204 (2022), DOI: 10.1116/6.0001658
    [ JVST A online]
  21. David Mahlberg, Sung Sakong, and Axel Groß, Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study, Chem. Phys. 555, 111428 (2022) , Peter Saalfrank Festschrift, DOI: 10.1016/j.chemphys.2021.111428, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-shxvw
    [ Chem. Phys. online, Preprint, ChemRxiv]