Institute of Theoretical Chemistry

Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2018

  1. Theodoros Tsatsoulis, Sung Sakong, Axel Groß, and Andreas Grüneis, Reaction energetics of Hydrogen on the Si(100) surface revisited: A periodic many-electron theory study, J. Chem. Phys. 149, 244105 (2018).
    [ Preprint  , arXiv , JCP online ]
  2. M. Anji Reddy, M. Helen,  A. Groß, Maximilian Fichtner, Holger Euchner,  Insight into Sodium Insertion and Storage Mechanism in Hard Carbon, ACS Energy Lett. 3, 2851-2857 (2018).
    [  ACS Energy Lett. online , Inside Cover ]
  3. Markus Jäckle, Katharina Helmbrecht, Malte Smits, Daniel Stottmeister, and A. Groß, Self-Diffusion Barriers: Possible Descriptors for Dendrite Growth in Batteries?, Energy Environ. Sci. 11, 3400-3407 (2018). DOI: 10.1039/C8EE01448E
    [  Energy Environ. Sci. online , Inside Cover ]
    Part of the  themed collection: [2018 Energy and Environmental Science HOT Articles ]
    Covered in Chemistry World
    [  Chemistry World online ]
  4. Sung Sakong and Axel Groß, The electric double layer at metal-water interfaces revisited based on a charge polarization scheme, J. Chem. Phys. 149, 084705 (2018).
    [ Preprint , JCP online ]
  5. Florian Buchner, Katrin Forster-Tonigold, Jihyun Kim, Christiane Adler, Joachim Bansmann, Axel Groß, R. Jürgen Behm, Experimental and Computational Study on the Interaction of an Ionic Liquid Monolayer with Lithium on Pristine and Lithiated Graphite, J. Phys. Chem. C  122, 18968-18981 (2018).
    [  JPCC online ]
  6. Maral Bozorgchenani, Florian Buchner, Katrin Forster-Tonigold, Axel Groß, R. Jürgen Behm, Adsorption of ultrathin ethylene carbonate films on pristine and lithiated graphite and their  interaction with Li, Langmuir 34, 8451–8463 (2018).
    [  Langmuir online ]
  7. M.A. Cambaz, B.P. Vinayan, H. Euchner, R.E. Johnsen, A.A. Guda, A. Mazilkin, Y.V. Rusalev, A.L. Trigub, A. Groß, and M. Fichtner, Design of Nickel-based cation-disordered rock-salt oxides: The eff ect of transition metal (M = V, Ti, Zr, Nb) substitution in LiNi0.5M0.5O2 binary systems, ACS Appl. Mater. Interfaces 10, 21957-21964 (2018).
    [  ACS Appl. Mater. Interfaces online ]
  8. A. Groß, Structure of electrode-electrolyte interfaces, modeling of double layer and electrode potential, subm. to the Handbook of Materials Modeling, Volume 2 Applications: Current and Emerging Materials, edited by Wanda Andreoni and Sidney Yip, section editors Karsten Reuter and Horia Metiu, Springer (2018), doi:  10.1007/978-3-319-50257-1_7-1
    [  Springer online ]
  9. A. Groß, Computational modelling of electrocatalytic reactions, Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Ed. Klaus Wandelt, Elsevier, vol. 5, 455-465 (2018).
    [  Elsevier online ]
  10. A. Groß, Fundamental challenges for modeling electrochemical energy storage systems at the atomic scale, Top. Curr. Chem. 376, 17 (2018).
    [  Springer online ]
  11. F. Buchner, B. Uhl, K. Forster-Tonigold, J. Bansmann, A. Gross, and R.J. Behm, Structure Formation and Surface Chemistry of Ionic Liquids on Model Electrode Surfaces - Model Studies for the Electrode | Electrolyte Interface in Li-ion Batteries, J. Chem. Phys. 148, 193821 (2018).
    [ Preprint  , JCP online ]