Institute of Theoretical Chemistry: Selected Publications
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Publications in 2025
- Mona E. Arnold, Robert Toews, Lars Schneider, Jonas Schmid, Miftahussurur Hamidi Putra, Michael Busch, Axel Groß, Felix Deschler,3* Andreas Köhn, and Alexander J. C. Kuehne, The Impact of Donor-Orientation on the Emission Properties of Chlorinated Trityl Radicals, subm., posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-2sjb8
[ Preprint, ChemRxiv ] - Katharina Helmbrecht and Axel Groß, Ca mobility in NASICON battery materials studied from first principles, submitted to the JPCC Francesc Illas and Gianfranco Pacchioni Festschrift, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-1fqq5
[ Preprint, ChemRxiv ] - Mengru Li, Sung Sakong, Fabiola Dominguez-Flores, NaNa Ma, and Axel Groß, The role of surface stoichiometry in the activity of doped vanadia-based catalysts for the selective catalytic reduction, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-p965m
[ Preprint, ChemRxiv ] - Majid Rezaei and Axel Groß, Degradation of a water-in-salt electrolyte at graphite and Na metal electrodes from first principles, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-nbqqp
[ Preprint , ChemRxiv ] - Jameela Karol, Charles O. Ogolla, Manuel Dillenz, Mohsen Sotoudeh, Ellen Vollmer, Maider Zarrabeitia, Axel Groß, Benjamin Butz, Simon Fleischmann, Nanoconfinement geometry of pillared V2O5 determines electrochemical ion intercalation mechanism and diffusion pathway, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-x5ggt
[ Preprint , ChemRxiv ] - R. Jürgen Behm and Axel Groß, The Chemistry of Bimetallic Surfaces - Evolution of an Atomic-scale Picture, Surf. Sci. 754. 122677 (2025), Open Access, DOI: 10.1016/j.susc.2024.122677, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-m1dzh
[ Paper, Surf. Sci. online, ChemRxiv ] - Lukas Fridolin Pfeiffer, Manuel Dillenz, Nora Burgard, Premsyl Beran, Daniel Roscher, Maider Zarrabeitia, Paul Drews, Charles Hervoches, Daria Mikhailova, Ahmad Omar, Volodymyr Baran, Neelima Paul, Mohsen Sotoudeh, Michael Busch, Margret Wohlfahrt-Mehrens, Axel Groß, Stefano Passerini, Peter Axmann, From structure to electrochemistry: The Influence of Transition Metal Ordering on Na+/vacancy Orderings in P2-type NaxMO2 Cathode Materials for Sodium-Ion Batteries, J. Mater. Chem. A. 13. 540-560 (2025), Open Access, DOI: 10.1039/D4TA04786A
[ Paper, J. Mater. Chem. online]