Institute for 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.

[all | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 and earlier | Press Releases]

Publications in 2019

  1.  M. Cambaz, B. Vinayan, H. Euchner, S.A. Geßwein, T. Braun, A. Groß, M. Fichtner, Design and tuning of the electrochemical properties of Vanadium-based cation disordered rock-salt oxide positive electrode material for lithium-ion batteries, ACS Appl. Mater. Interfaces 2019, accepted for publication.
    [ ACS Appl. Mater. Interfaces online ]
  2. F. Belviso, et int., A. Groß, et int., D. Puggioni, R. Cortese, A. Cammarata, Atomic-scale design protocols towards energy, electronic, catalysis and sensing applications, Inorg. Chem., accepted for publication, doi: 10.1021/acs.inorgchem.9b01785.
  3.  B. Vinayan, H. Euchner, Z. Zhao-Karger, T. Diemant, Z. Li, R.J. Behm, A. Groß, M. Fichtner, Operando Raman and impedance spectroscopy investigation of magnesium-sulfur batteries, subm. to ACS Nano.
  4. Anik Sen and Axel Groß, Does involving additional linker always increase the efficiency of an organic dye for p-type dye sensitized solar cells?, ACS Appl. Energy Mat. 2, 6341-6347 (2019).
    [ ACS Appl. Energy Mat. online ]
  5. Eleni I. Alexandrou, Axel Groß, and Naoum C. Bacalis, Electronic factors determining the methane bond breaking process on small aluminum clusters, Int. J. Quantum Chem.  119, e26003 (2019), DOI:10.1002/qua.26003
    [ IJQC online ]
  6. F. Buchner,  K. Forster-Tonigold, J. Bansmann, J. Kim, A. Gross, and R.J. Behm, Interaction between Li, Ultrathin Adsorbed Ionic Liquid Films and CoO(111) Thin Films: A Model Study of the Solid|Electrolyte Interphase Formation, Chem. Mater.  31, 5537-5549 (2019).
    [ Chem. Mater. online ]
  7. Anik Sen and Axel Groß, Promising sensitizers for Dye Sensitized Solar Cells - A comparison of Ru(II) with other earth’s scarce and abundant metal polypyridine complexes, Int. J. Quant. Chem. 119, e25963 (2019).
    [ IJQC online ]
  8. Nicolas Hörmann and Axel Groß, Phase field parameters for battery compounds from first principles calculations, Phys. Rev. Mater. 3, 055401 (2019).
    [ Phys. Rev.  Mater. online ]
  9. David Mahlberg, Sung Sakong, Katrin Forster-Tonigold and Axel Groß, Improved DFT adsorption energies with semi-empirical dispersion corrections, J. Chem. Theory Comput. 15, 3250-3259 (2019).
    [ JCTC online ]
  10. Holger Euchner and Axel Groß, Predicting accurate phonon spectra: An improved description of the lattice dynamics in thermoelectric clathrates based on the SCAN meta-GGA functional, Chem. Mater. 31, 2571-2576 (2019).
    [ Chem. Mater. online ]
  11. Axel Groß and Sung Sakong, Modelling the electric double layer at electrode-electrolyte interfaces, Curr. Opin. Electrochem. 14, 1-6 (2019).
    [Preprint  ,   Curr. Opin. Electrochem. online ]
  12. Olaf Magnussen and Axel Groß, Towards an atomic-scale understanding of electrochemical interface structure and dynamics, perspective, J. Am. Chem. Soc.141, 4777-4790 (2019).
    [ JACS online ]
  13.  Ann-Kathrin Henß, Sung Sakong, Philipp K. Messer, Joachim Wiechers, Rolf Schuster, Don C. Lamb, Axel Groß, and Joost Wintterlin, Density fluctuations as door-opener for diffusion on crowded surfaces, Science363, 715-718 (2019).
    [ Science online ]
    See Physics Today 72, 19 (2019).
    [ Physics Today online ]
    See Nature Materials 18, 431 (2019).
    [ Nature Materials online  ]
    Press Release LMU München
    [ LMU (in English)LMU (in German) ]

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 ]
  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).
    [  Energy Environ. Sci. online ]
    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, 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 LiNi0.5M0.5O2binary systems, ACS Appl. Mater. Interfaces10, 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, 193281 (2018).
    [Preprint  , JCP online ]

Publications in 2017

  1. 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 ]
  2. 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). (selected as PCCP HOT article)
    [  PCCP online ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. Axel Groß, Theory of solid/electrolyte interfaces, to appear in Surface and Interface Science, Vol. 7: Solid/Liquid and Biological Interfaces, ed. by Klaus Wandelt, WILEY-VCH Verlag GmbH & Co.