午夜探花

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 Gro脽, 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  , , ]
  2. Julia M. Fischer, David Mahlberg, Tanglaw Roman, and Axel Gro脽, Water adsorption on bimetallic PtRu/Pt(111)  surface alloys,  Proc. R. Soc. A 472, 20160618 (2016).
    [ Preprint   , , Front Cover ]
  3. Maryam Naderian and Axel Gro脽 , From single molecules to water networks: dynamics of water adsorption on Pt(111), J. Chem. Phys. 145, 094703 (2016).
    [ Preprint  , ]
  4. Maral Bozorgchenani, Maryam Naderian, Hanieh Farhkondeh, Johannes Schnaidt, Benedikt Uhl, Joachim Bansmann, Axel Gro脽, J眉rgen Behm, and Florian Buchner, Structure Formation and Thermal Stability of Mono- and Multilayers of Ethylene Carbonate on Cu(111) 鈥� A Model Study of the Electrode|Electrolyte Interface, J. Phys. Chem. C 120, 16791-16803 (2016).
    [ Preprint  , ]
  5. Florian Gossenberger, Tanglaw Roman and Axel Gro脽 , Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective, Electrochim. Acta 216,  152-159 (2016).
    [ Preprint ,  ]
  6. Sung Sakong and Axel Gro脽, The importance of the electrochemical environment in the electro-oxidation of methanol on Pt(111), ACS Catal. 6,  5575 (2016).
    [ , ]
  7. Tanglaw Roman and Axel Gro脽, Polymorphism of water in two dimensions, J. Phys. Chem. C 120,  13649 (2016)
    [ Preprint , ]
  8. Sung Sakong, Katrin Forster-Tonigold, and Axel Gro脽, 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  , , Front cover ]
  9. Xiaohang Lin, Ferdinand Evers, and Axel Gro脽 , First-principles study of the structure of water layers on flat and stepped Pb electrodes, Beilstein J. Nanotechnol. 7, 533 (2016).
    [ Preprint  , Paper ,  ]
  10. K.M. Sch眉ttler, L.A. Mancera, T. Diemant, A. Gro脽, 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 , ]
  11. Y. Dai, B. Eggers, M. Metzler, D. K眉nzel, A. Gro脽, 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).
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  12. F. Gschwind, G. Rodriguez-Garcia, D.J.S. Sandbeck, A. Gro脽, M. Weil, M. Fichtner, N. H枚rmann, Fluoride ion batteries: Theoretical performance, safety, toxicity and a combinatorial screening of new electrodes, J. Fluorine Chem. 182,  76-90 (2016).
    [ ]
  13. Axel Gro脽, Ab initio molecular dynamics simulations of the O2/Pt(111) interaction, Catal. Today  260,  60-65 (2016).
    [ Preprint , ]
  14. Florian Buchner, Katrin Forster-Tonigold, Maral Bozorgchenani, Axel Gro脽, and R. J眉rgen 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 , ]