Institut für Theoretische Chemie

Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2020

  1. Sung Sakong, David Mahlberg, Tanglaw Roman, Mengru Li, Mohnish Pandey, and Axel Groß, Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-based Electrodes: A DFT Study, J. Phys. Chem. C 124, 27604-27613 (2020), DOI: 10.1021/acs.jpcc.0c09548 
    [ J. Phys. Chem. C online , Supplementary Cover ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Xi Liu, Holger Euchner, Maider Zarrabeitia, Xinpei Gao, Giuseppe Antonio Elia, Axel 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, Open Access
    [ ACS Energy Lett. online ]
  6. 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 ]   
  7. 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
    [ Paper ,  Frontiers in Chemistry online ]  
  8. Sung Sakong, Ann-Kathrin Henß, Joost Wintterlin, and Axel Groß, Diffusion on a crowded surface: kMC simulations, J. Phys. Chem. C 124, 15216–15224 (2020), DOI: 10.1021/acs.jpcc.0c03042
    [ JPCC online ,  Supplementary Cover ]
  9. 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
    [ Paper ,  Adv. Energy Mater. online , Inside Back Cover]  
  10. 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 online ,  ChemSusChem cover feature ,  Cover ]
  11. 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 ]   
  12. 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 ]
  13. 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 cover,  Inside Cover ]
  14. 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
    [ Paper ,  Angewandte online ]
  15. 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 ]