Institute of Theoretical Chemistry

Institute of Theoretical Chemistry: Selected Publications

For some publications you can either download a gzipped PostScript file or a PDF file of the preprint version, a PDF file of the final article, or a link to the online version of the respective journal is provided. A download of the online version may require an authorization.

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Gallery of cover images and graphics

Publications in 2016

  1. Xiaohang Lin, Florian Gossenberger, and Axel Groß, Ionic adsorbate structures on metal electrodes calculated from first principles,  Ind. Eng. Chem. Res.  55, 11107-11113 (2016); Special Issue on Best Presentations ACS 2016 - San Diego.
    [ Preprint  ,  I&EC Research online ,   Virtual Special Issue ]
  2. Julia M. Fischer, David Mahlberg, Tanglaw Roman, and Axel Groß, Water adsorption on bimetallic PtRu/Pt(111)  surface alloys,  Proc. R. Soc. A 472, 20160618 (2016).
    [ Preprint   ,   Proceedings A online , Front Cover ]
  3. Maryam Naderian and Axel Groß , From single molecules to water networks: dynamics of water adsorption on Pt(111), J. Chem. Phys. 145, 094703 (2016).
    [ Preprint  ,  JCP online ]
  4. Maral Bozorgchenani, Maryam Naderian, Hanieh Farhkondeh, Johannes Schnaidt, Benedikt Uhl, Joachim Bansmann, Axel Groß, Jürgen Behm, and Florian Buchner, Structure Formation and Thermal Stability of Mono- and Multilayers of Ethylene Carbonate on Cu(111) ‒ A Model Study of the Electrode|Electrolyte Interface, J. Phys. Chem. C 120, 16791-16803 (2016).
    [ Preprint  ,  JPCC online]
  5. Florian Gossenberger, Tanglaw Roman and Axel Groß , Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective, Electrochim. Acta 216,  152-159 (2016).
    [ Preprint ,  Electrochim. Acta online ]
  6. Sung Sakong and Axel Groß, The importance of the electrochemical environment in the electro-oxidation of methanol on Pt(111), ACS Catal. 6,  5575 (2016).
    [ ACS article on Request , ACS Catal. online ]
  7. Tanglaw Roman and Axel Groß, Polymorphism of water in two dimensions, J. Phys. Chem. C 120,  13649 (2016)
    [ Preprint , JPCC online ]
  8. Sung Sakong, Katrin Forster-Tonigold, and Axel Groß, The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles, J. Chem. Phys. 144,  194701 (2016); JCP featured article.
    [ Preprint  , JCP online , Front cover ]
  9. Xiaohang Lin, Ferdinand Evers, and Axel Groß , First-principles study of the structure of water layers on flat and stepped Pb electrodes, Beilstein J. Nanotechnol. 7, 533 (2016).
    [ Preprint  , Paper ,  BJNano online ]
  10. K.M. Schüttler, L.A. Mancera, T. Diemant, A. Groß, and R.J. Behm, Interaction of CO with PtxAg1-x/Pt(111) surface alloys: More than dilution by Ag atoms, Surf. Sci. 650, 237-254 (2016).
    [ Preprint , Surf. Sci. online ]
  11. Y. Dai, B. Eggers, M. Metzler, D. Künzel, A. Groß, T. Jacob, U. Ziener, Cyanophenyl vs. pyridine substituent: Impact on adlayer structure and formation of HOPG and Au(111), Phys. Chem. Chem. Phys. 18,  6668-6675 (2016).
    [ PCCP online]
  12. F. Gschwind, G. Rodriguez-Garcia, D.J.S. Sandbeck, A. Groß, M. Weil, M. Fichtner, N. Hörmann, Fluoride ion batteries: Theoretical performance, safety, toxicity and a combinatorial screening of new electrodes, J. Fluorine Chem. 182,  76-90 (2016).
    [ J. Fluorine Chem. online ]
  13. Axel Groß, Ab initio molecular dynamics simulations of the O2/Pt(111) interaction, Catal. Today  260,  60-65 (2016).
    [ Preprint , Catal. Today online]
  14. Florian Buchner, Katrin Forster-Tonigold, Maral Bozorgchenani, Axel Groß, and R. Jürgen Behm, Interaction of a Self-assembled Ionic Liquid Layer with Graphite(0001): A Combined Experimental and Theoretical Study, J. Phys. Chem. Lett. 7,  226-233 (2016).
    [ Preprint , JPCL online]