Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2020

  1. Axel Groß, Molecular Dynamics of the Electrochemical Interface and the Double Layer, in Atomic-Scale Modelling of Electrochemical Systems, edited by Marko Melander, Tomi Laurila, Kari Laasonen, 9781119605614, Copyright (IN PRESS) John Wiley and Sons Ltd.
  2. Katrin Forster-Tonigold, Jihyun Kim, Joachim Bansmann, Axel Groß, and Florian Buchner, Model studies of the Solid Electrolyte Interphase Formation: Reaction of  Li with Ultrathin Adsorbed Ionic Liquid Films and Co3O4(111) Thin Films, subm. to ChemPhysChem.
  3. Axel Groß, Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective, Curr. Opin. Electrochem., subm.
  4. Valerii V. Isaev, Artem V. Sergeev, Tatiana K. Zakharchenko, Daniil M. Itkis, Axel Groß, Lada Yashina, Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O2 Batteries, Electrochim. Acta, subm.
  5. Mohsen Sotoudeh, Manuel Dillenz, and Axel Groß, Mechanism of magnesium transport in spinel chalcogenides, submitted.
  6. Sung Sakong, David Mahlberg, Tanglaw Roman, Mengru Li, Mohnish Pandey, and Axel Groβ, Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-based Electrodes: A DFT Study, J. Phys. Chem. C, accepted for publication.
  7. Paola Quaino, Estefania Colombo, Fernanda Juarez, Elizabeth Santos, Gustavo Belletti, Axel Groß, and Wolfgang Schmickler, On the first step in zinc deposition – a case of nonlinear coupling with the solvent, Electrochem. Comm., accepted for publication, DOI: 10.1016/j.elecom.2020.106876,  Open Access
    [ PreproofElectrochem. Comm. online ]
  8. David Mahlberg and Axel Groβ, Vacancy assisted diffusion on single-atom surface alloys, ChemPhysChem, accepted for publication, DOI: 10.1002/cphc.202000838, Open Access
    [ PreprintChemPhysChem online ]
  9. Bhaghavathi Vinayan, Zhirong Zhao-Karger, Thomas Diemant, Markus Jäckle, Zhenyou Li, Torsten Scherer, Axel Groß, R. Jürgen Behm, Maximilian Fichtner, Investigation on the Formation of Mg metal Anode/Electrolyte Interfaces in Mg/S Batteries with Electrolyte Additives, J. Mater. Chem. A 8, 22998-23010 (2020), DOI: 10.1039/D0TA05762B
    [ J. Mater. Chem. A online ]
  10. Anik Sen, Stephan Kupfer, Stefanie Gräfe, and Axel Groß, The Role of Anchoring groups in Ruthenium (II) bipyridine sensitized p-Type Semiconductor Solar Cells - A Quantum Chemical Approach, J. Phys. B: At. Mol. Opt. Phys. 53, 234001 (2020), DOI: 10.1088/1361-6455/abb2d9
    [ J. Phys. B: At. Mol. Opt. Phys. online ]
  11. Manuel Dillenz, Mohsen Sotoudeh, Holger Euchner, and Axel Groß, Screening of the charge carrier migration in the MgSc2Se4 spinel structure, Front. Energy Res. 8, 584654 (2020),  DOI: 10.3389/fenrg.2020.584654, Open Access
    [ Paper , Front. Energy Res. online ]
  12. Xi Liu, Holger Euchner, Maider ZarrabeitiaXinpei GaoGiuseppe Antonio EliaAxel Groß, and Stefano Passerini, Operando pH Measurements Decipher H+/Zn2+ Intercalation Chemistry in High-Performance Aqueous Zn/δ-V2O5 Batteries, ACS Energy Lett. 5, 2979-2986 (2020), DOI: 10.1021/acsenergylett.0c01767
    [ ACS Energy Lett. online ]
  13. Holger Euchner, B. Vinayan, M. Anji Reddy, M. Fichtner and Axel Groß, Alkali metal insertion in hard carbon - the full picture, J. Mater. Chem. A 8, 14205-14213 (2020), DOI: 10.1039/D0TA04868B
    [ J. Mater. Chem. A online ]   
  14. Florian Gossenberger, Fernanda Juarez, and Axel Groß, Sulfate, bisulfate and hydrogen co-adsorption on Pt(111) and Au(111) in an electrochemical environment , Front. Chem. 8, 634 (2020), Research Topic: Interfacial Structures and Their Properties, DOI:  10.3389/fchem.2020.00634, Open Access
    [ PaperFrontiers in Chemistry online ]  
  15. Sung Sakong, Ann-Kathrin Henß, Joost Wintterlin, and Axel Groß, Diffusion on a crowded surface: kMC simulations, J. Phys. Chem.  124, 15216–15224 (2020), DOI: 10.1021/acs.jpcc.0c03042
    [ JPCC onlineSupplementary Cover ]
  16. Yanjiao Ma, Yuan Ma, Gabriele Giuli, Holger Euchner, Axel Groß, Giovanni Orazio Lepore, Francesco d'Acapito, Dorin Geiger, Johannes Biskupek, Ute Kaiser, Hanna M. Schütz, Anna Carlsson, Thomas Diemant, R. Jürgen Behm, Matthias Kuenzel,  Stefano Passerini, and Dominic Bresser, Introducing highly redox-active atomic centers into insertion-type electrodes for Lithium-ion batteries, Adv. Energy Mater. 10, 2000783 (2020), DOI:  10.1002/aenm.202000783, Open Access
    [ PaperAdv. Energy Mater. online , Inside Back Cover]  
  17. Daniel Stottmeister and Axel Groß, Strain Dependence of Metal Anode Surface Properties, ChemSusChem 13, 3147-3153 (2020), DOI: 10.1002/cssc.202000709, Open Access
    [ Paper , ChemSusChem onlineChemSusChem cover featureCover ]
  18. Holger Euchner, Jin Hyun Chang, and Axel Groß, On stability and kinetics of Li-rich transition metal oxides and oxyfluorides, J. Mater. Chem. A 8, 7956-7967 (2020), DOI: 10.1039/D0TA0154E  
    [ J. Mater. Chem. A online ]   
  19. Anik Sen and Axel Groß, Effect of Electron Withdrawing/Donating Groups on the Sensitizing Action of the Novel Organic Dye "3-(5-(4-(Diphenylamino)Styryl)Thiophen-2-yl)-2-Cyanoacrylic Acid"  for N-Type Dye Sensitized Solar Cells: A Theoretical Study, J. Phys. Chem. C 124, 8526-8540 (2020), DOI: 10.1021/acs.jpcc.0c00369
    [ JPCC online ]
  20. Sung Sakong and Axel Groß, Water structures on a Pt(111) electrode from ab initio molecular dynamics simulations for a variety of electrochemical conditions, Phys. Chem. Chem. Phys. 22, 10431-10437 (2020), DOI: 10.1039/C9CP06584A
    [ PCCP online ,  PCCP Inside front coverInside Cover ]
  21. Jie Wei, Reihaneh Amirbeigiarab, Yan-Xia Chen, Sung Sakong, Axel Groß, and Olaf Magnussen, The dynamic nature of CO adlayers on Pt(111) electrodes, Angew. Chem. Int. Ed. 59, 6182-6186 (2020), DOI: 10.1002/anie.201913412, Open Access
    [ PaperAngewandte online ]
  22. Axel Groß, Theory of solid/electrolyte interfaces, in Surface and Interface Science, Vol. 8, Interfacial Electrochemistry, 471-515, ed. by Klaus Wandelt, WILEY-VCH Verlag GmbH & Co.
    [ Wiley online ]