Institut für Theoretische Chemie

Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2024

  1. Sung Sakong, Axel Groß, and R. Jürgen Behm, Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First Principles, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-l32rb
    [ Preprint , ChemRxiv ]
  2. Luis Mancera, Axel Groß, and R. Jürgen Behm, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces , submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-b0jns
    [ Preprint , ChemRxiv ] 
  3. Majid Rezaei, Sung Sakong, and Axel Groß, Sodium triflate water-in-salt electrolytes in advanced battery applications: A first-principles based molecular dynamics study, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-gk620
    [ Preprint, ChemRxiv ]
  4. Simon Daubner, Manuel Dillenz, Lukas Pfeiffer, Cornelius Gauckler, Maxim Rosin, Nora Burgard, Jan Martin, Peter Axmann, Mohsen Sotoudeh, Axel Groß, Daniel Schneider, Britta Nestler,  Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results, npj Comput. Mater. 10, 75 (2024), Open Access, DOI: 10.1038/s41524-024-01258-x , posted on ResearchSquare, DOI: 10.21203/rs.3.rs-3125461/v1
    [ Paper , npj Comput. Mater. online , ResearchGate ]
  5. Florian Keller, Johannes Döhn, Axel Groß, Michael Busch, Exploring the mechanism of the electrochemical polymerization of CO2 to hard carbon over CeO2(110), J. Phys. Chem. C 128, 6280–6293 (2024), DOI: 10.1016/j.coelec.2024.101494,  Open Access,  DOI: 10.1021/acs.jpcc.3c08356
    [ Paper ,  JPCC online  ]
  6. Mohsen Sotoudeh and Axel Groß, Computational screening and descriptors for the Ion mobility in energy storage materials, Curr. Opin. Electrochem. 46, 101494 (2024), Open Access, DOI: 10.1016/j.coelec.2024.101494, posted on ChemRxiv, DOI:  10.26434/chemrxiv-2024-54f63 
    [ Paper , Curr. Opin. Electrochem. online , ChemRxiv ]
  7. Y.P. Budiman, M.H. Putra, M.R. Ramadhan, R. Hannifah, C. Luz, I.Z. Ghafara, R. Rustaman, E.E. Ernawati, T. Mayanti, A. Groß, U. Radius, T.B. Marder, Pd-Catalyzed Oxidative C-H Arylation of (Poly)fluoroarenes with Aryl Pinacol Boronates and Experimental and Theoretical Studies of its Reaction Mechanism, Chem. Asian J. 19, e202400094 (2024) , DOI: 10.1002/asia.202400094
    [ Preprint, Supporting Information,  Chem. Asian J. online ]
  8. Jafar Azizi, Axel Groß, Holger Euchner, Computational investigation of carbon based anode materials for Li and post Li-ion batteries, ChemSusChem, e202301493 (2024), Open Access, DOI: 10.1002/cssc.202301493
    [ Paper , ChemSusChem online ]
  9. Johannes Döhn and Axel Groß, Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material, Adv. Energy Sustainability Res. 5, 2300204 (2024), Open Access, DOI: 10.1002/aesr.202300204, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-vj973
    [ Paper, Adv. Energy Sustainability Res. online ,  Supporting Information,  ChemRxiv ]
  10. Daniel Stottmeister, Leonie Wildersinn, Julia Maibach, Andreas Hofmann, Fabian Jeschull, and Axel Groß, Unraveling propylene oxide formation in alkali metal batteries, ChemSusChem 17, e202300995 (2024), Open Access, DOI: 10.1002/cssc.202300995 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6tsq4
    [ Paper , ChemSusChem online , ChemRxiv ]
  11. Mohsen Sotoudeh, Sebastian Baumgart, Manuel Dillenz, Johannes Döhn, Katrin Forster-Tonigold, Katharina Helmbrecht, Daniel Stottmeister, and Axel Groß, Ion mobility in crystalline battery materials, Adv. Energy Mater. 14, 2302550 (2024), Open Access, DOI: 10.1002/aenm.202302550 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-2bb18
    [ Paper , Adv. Energy Mater. online, Cover, Cover Picture, ChemRxiv ]
  12. Ananyo Roy, Mohsen Sotoudeh , Sirshendu Dinda , Yushu Tang , Christian Kübel , Axel Groß, Zhirong Zhao-Karger, Maximilian Fichtner, Zhenyou Li, Improving Rechargeable Magnesium Batteries through Dual Cation Co-Intercalation Strategy, Nat. Comm. 15, 492 (2024), Open Access, DOI: 10.1038/s41467-023-44495-2
    [ Paper, Supporting Information, Nat. Comm. online ]
  13. Kanchan Sarkar, Darius Hübner, Daniel Stottmeister, and Axel Groß, Unraveling the Intricacies of Surface Salt Formation on Mg(0001): Implications for Chloride-Ion Batteries, Phys. Rev. Mater. 8, 015401 (2024), DOI: 10.1103/PhysRevMaterials.8.015401,  posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-hs8t9
    [ Preprint , Phys. Rev. Mater. online,  ChemRxiv ]
  14. Niklas Herrmann, Holger Euchner, Axel Groß, and Birger Horstmann, The cycling mechanism of manganese-oxide cathodes in zinc batteries: A theory-based approach,  Adv. Energy Mater. 14, 2302553 (2024), Open Access, DOI: 10.1002/aenm.202302553, posted on arXiv, DOI:  10.48550/arXiv.2308.03352
    [ Paper,  Adv. Energy Mater. online , arXiv ]
  15. Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Groß, Prediction of strong solvatochromism in a molecular photocatalyst, Chem. Eur. J. 30, e202302643 (2024), Open Access, DOI: 10.1002/chem.202302643, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qv22c
    [ Paper, Supporting Information,  Chem. Eur. J. online , ChemRxiv ]