Institute for Theoretical Chemistry: Selected Publications

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[all | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | earlier than 2006 | Press Releases]

Publications in 2017

  1. 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.
  2. A. Groß, Computational modelling of electrocatalytic reactions, subm. to the Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Ed. Klaus Wandelt, Elsevier.
  3. Luis A. Mancera, Albert K. Engstfeld, Andreas Bensch, R. Jürgen Behm, and A. Groß, Challenges in bimetallic multilayer structure formation: Pt growth on Cu monolayers on Ru(0001), PhysChemChemPhys   19, 24100-24014 (2017).
    [  PCCP online ]
  4. Mohammad Javad Eslamibidgoli, Axel Groß, and Michael Eikerling, Surface configuration and wettability of nickel (oxy)hydroxides: a first principles investigation, PhysChemChemPhys 19, 22659-22669 (2017).
    [  PCCP online ]
  5. A. Groß, Fundamental challenges for modeling electrochemical energy storage systems at the atomic scale, subm. to Topics in Current Chemistry, Springer.
  6. F.-Q. Xie, X.-H. Lin, A. Gross, F. Evers, F. Pauly, and Th. Schimmel, Multiplicity of atomic reconfigurations in a Pb single-atom transistor, Phys. Rev. B  95, 195415 (2017).
    [ Preprint  , Phys. Rev. B online ]
  7. A. Sergeev, A. Chertovich, D. Itkis, A. Sen, A. Groß, A. Khoklov, Electrode/electrolyte interface in the Li-O2 battery: Insight from molecular dynamics study, J. Phys. Chem. C 121, 14463-14469 (2017).
    [arXiv , J. Phys. Chem. C online ]
  8. Axel Groß and Ludwig A. Kibler, Elementary reaction steps in Electrocatalysis: Theory meets experiment, Foreword of a Special Issue of Electrocatalysis, Electrocatal. 8, 499-500 (2017).
    [ Preprint , Electrocatalysis online ]
  9. Sung Sakong and Axel Groß, Methanol oxidation on Pt(111) from first-principles in heterogeneous and electro-catalysis, Electrocatal. 8, 577-586 (2017).
    [ Preprint , Electrocatalysis online ]
  10. Sung Sakong, Julia M. Fischer, David Mahlberg, R. Jürgen Behm and Axel Groß, Influence of step and island edges on local adsorption properties: Hydrogen adsorption on Pt monolayer island modified Ru(0001) electrodes, Electrocatal. 8, 530-539 (2017).
    [ Preprint , Electrocatalysis online ]

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 ]
  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).
    [ 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 ]
      Journal 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]