Institut für Theoretische Chemie

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 2026

  1. Miftahussurur Hamidi Putra, Alexander Mengele, Benedikt Bagemihl, Sven Rau, Michael Busch, Axel Groß, Elucidation of the Hydrogen Evolution Reaction on a Photochemical Molecular Device, submitted, posted on Research Square, DOI: 10.21203/rs.3.rs-5775846/v1
    [ Preprint,  Research Square ]
  2. Jing Liu and Axel Groß, Exploring the hydrogen evolution reaction performance on a borophene monolayer, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-vtj3k
    [ Preprint,  ChemRxiv ]
  3. Sebastian Baumgart, Mohsen Sotoudeh, Ivano E. Castelli, Axel Groß, Improved calculation framework for Prussian Blue analogues as a battery material, EES Batteries, 2026, Advance Article, DOI: 10.1039/D5EB00211G, Open Access, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-s63k4
    [ Paper, EES Batteries,  SI,  ChemRxiv ]
  4. Haocheng Guo, Mohsen Sotoudeh, Sri Rezeki, Yang Hu, Robert Leiter, Julia Wellmann, Maximilian Fichtner, Martin Oschatz, Axel Groß, Simon Fleischmann,  Regulating solvent co-intercalation in bi-layered vanadium oxides for zinc-ion batteries by nanoconfinement chemistry, Angew. Chem. Int. Ed. e20990 (2025), DOI: 10.1002/anie.202520990, Open Access, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-wbkcl
    [ Paper, Angew. Chem. Int. Ed. online, ChemRxiv ]
  5. Jafar Azizi, Axel Groß, Holger Euchner, Tailoring adsorption properties of graphitic surfaces: Towards improved anode materials for Li- and post-Li ion batteries, Batteries Supercaps e202500382 (2025),  Open Access, DOI: 10.1002/batt.202500382
    [ Paper, Batteries Supercaps online ]
  6. Andrey A. Koverga, Edson A. Ticianelli, and Axel Groß, Interaction of Li, Na and K overlayers with Pt(111): structure and fundamental properties, Appl. Surf Sci. 718, 164918 (2026) , Open Access, DOI: 10.1016/j.apsusc.2025.164918, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-c7h32
    [ Paper, Appl. Surf. Sci. online, ChemRxiv ]