Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2024

  1. 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 ]
  2. 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 to J. Phys. Chem. C, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-l32rb
    [ Preprint , ChemRxiv ]
  3. Fabiola Domínguez-Flores, Toni Kiljunen, Axel Groß, Sung Sakong, and Marko M. Melander, Metal–Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations, J. Chem. Phys., accepted for publication, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-l32rb
    [ Preprint , SI, ChemRxiv ]
  4. Amr Elgendy, Athanasios Papaderakis, Andinet Ejigu, Katharina Helmbrecht, Ben Spencer, Axel Gross, Alex Walton, Davind Lewis, Robert Dryfe, Nanosized Chevrel Phases for Dendrite-Free Zinc-Ion Based Energy Storage: Unraveling the Phase Transformations, Nanoscale, accepted for publication, Open Access, DOI:  10.1039/D4NR01238K
    [ Paper , Nanoscale online ]
  5. Luis Mancera, Axel Groß, and R. Jürgen Behm, Stability, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces , Phys. Chem. Chem. Phys. 26, 18435-18448 (2024), Open Access, DOI: 10.1039/D4CP01640H , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-b0jns
    [ Paper , PCCP online , ChemRxiv ] 
  6. Hannah Illner, Sung Sakong, Axel Groß, und Joost Wintterlin, Solution of the Structure of the High-Coverage CO Layer on the Ru(0001) Surface - a Combined Study by Density Functional Theory and Scanning Tunneling Microscopy, J. Chem. Phys. 161, 014703 (2024),  DOI: 10.1063/5.0215872
    [ Preprint , J. Chem. Phys. online ]
  7. Majid Rezaei, Sung Sakong, and Axel Groß, Sodium triflate water-in-salt electrolytes in advanced battery applications: A first-principles based molecular dynamics study, ACS Appl. Mater. Interfaces 16, 32169–32188 (2024), Open Access, DOI: 10.1021/acsami.4c01449 ,  posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-gk620
    [ Paper, ACS Appl. Mater. Interfaces online , ChemRxiv ]
  8. 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/
    [ Paper , npj Comput. Mater. online , ResearchSquare ]
  9. 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
    [ PaperJPCC online  ]
  10. 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 ]
  11. 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 InformationChem. Asian J. online ]
  12. 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 ]
  13. 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. onlineSupporting InformationChemRxiv ]
  14. 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 ]
  15. 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 ]
  16. D. Schäfer, K. Hankins, M. Allion, U. Krewer, F. Karcher, L. Derr, R. Schuster, J. Maibach, . Mück, D. Kramer, R. Mönig, F. Jeschull, S. Daboss, T. Philipp, G. Neusser, J. Romer, K. Palanisamy, C. Kranz, F. Buchner, R.J. Behm, A. Ahmadian, C. Kübel, I. Mohammad, A. Samoson, R. Witter, B. Smarsly, M. Rohnke, Multiscale Investigation of Sodium-Ion Battery Anodes: Analytical Techniques and Applications, Adv. Energy Mater. 14, 2302550 (2024), Open Access, DOI: 10.1002/aenm.202302830
    [ Paper , Adv. Energy Mater. online  ]
  17. 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 ]
  18. 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. onlineChemRxiv ]
  19. 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 ]
  20. 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 InformationChem. Eur. J. online , ChemRxiv ]