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.

[all | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 and earlier | Press Releases | Presentations ]

Gallery of cover images and graphics

2007 and earlier

  1. Christian Carbogno, Axel Groß and Michael Rohlfing, Ab initio investigation of the laser induced desorption of iodine from KI(100) , Appl. Phys. A 88, 579 (2007).
    [Preprint (PS), Preprint (PDF), Springer online, PDF]
  2. C. Sendner and A. Groß, Kinetic Monte Carlo simulations of the interaction of oxygen with Pt(111), J. Chem. Phys. 127, 014704 (2007).
    [Preprint (PS), Preprint (PDF), JCP online]
  3. Yoshihiro Gohda and Axel Groß, Local reactivity of ultrathin platinum overlayers and surface alloys on a gold surface , Surf. Sci. 601, 3702-3706 (2007).
    [Preprint (PS), Preprint (PDF), Surface Science online]
  4. Axel Groß and Arezoo Dianat, Hydrogen dissociation dynamics on precovered Pd surfaces: Langmuir is still right, Phys. Rev. Lett. 98, 206107 (2007).
    [Preprint (PS), Preprint (PDF), PRL online, Article]
  5. Sung Sakong and Axel Groß, Total oxidation of methanol on Cu(110): a density functional theory study, J. Phys. Chem. A 111, 8814-8822 (2007)
    [ Preprint (PDF), JPC online ]
  6. A. Bergbreiter, H.E. Hoster, S. Sakong, A. Groß, R.J. Behm, Energetics driving the short-range order in CuxPd1-x/Ru(0001) monolayer surface alloys, Phys. Chem. Chem. Phys.9, 5127-5132 (2007).
    [Preprint (PDF), PCCP online ]
  7. Sung Sakong, Christian Mosch, and Axel Groß, CO adsorption on Cu-Pd alloy surfaces: ligand versus ensemble effects, Phys. Chem. Chem. Phys. 9, 2216-2225 (2007).
    [Preprint (PS), Preprint (PDF), PCCP online ]
  8. Yoshihiro Gohda and Axel Groß, Structure-reactivity relationship for bimetallic electrodes: Pt overlayers and PtAu surface alloys on Au(111), J. Electroanal. Chem. 607, 47 (2007).
    [Preprint (PS), Preprint (PDF), J. Electroanal. Chem. online]
  9. Axel Groß, Introduction to Theoretical Surface Science, Paper 3 of the RTO/VKI Lecture Series Notes Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights, RTO/NATO, 2007.
    [Preprint (PS), Preprint (PDF), Paper (PDF)]
  10. Axel Groß, Simulation of Gas-Surface Dynamical Interactions, Paper 4 of the RTO/VKI Lecture Series Notes Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights, RTO/NATO, 2007.
    [Preprint (PS), Preprint (PDF), Paper (PDF)]
  11. M. Lischka, C. Mosch and A. Groß, Tuning catalytic properties of bimetallic surfaces: Oxygen adsorption on pseudomorphic Pt/Ru overlayers, Electrochim. Acta 52, 2219-2228 (2007).
    [Preprint (PS), Preprint (PDF), Electrochimica Acta online ]
  12. A. Groß, Adsorption at nanostructured surfaces, Chapter 89 of Handbook of Theoretical and Computational Nanotechnology, eds. Michael Rieth and Wolfram Schommers, American Scientific Publishers, 2006.
    [Preprint (PS, 1.2 MB), Preprint (PDF, 18.4 MB), American Scientific Publishers]
  13. Sung Sakong, Christian Sendner, and Axel Groß, Partial oxidation of methanol on Cu(110): energetics and kinetics, J. Mol. Struct. (Theochem) 771, 117-122 (2006).
    [Preprint (PS), Preprint (PDF), J. Mol. Struct.(Theochem) online]
  14. Axel Groß, Reactivity of bimetallic systems studied from first principles, Topics Catal. 37, 29 (2006).
    [Preprint (PS), Preprint (PDF), Topics Catal. online]
  15. S. Lorenz, M. Scheffler and A. Groß, Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface , Phys. Rev. B 73, 115431 (2006).
    [Preprint (PS), Preprint (PDF), Article (PDF), PRB online ]
    Referenced in the [Virtual Journal of Nanoscale Science & Technology, Vol. 13, 2006 ].
  16. C. Sendner, S. Sakong, and A. Groß, Kinetic Monte Carlo simulations of the partial oxidation of methanol on oxygen-covered Cu(110), Surf. Sci. 600, 3258-3265 (2006).
    [Preprint (PS), Preprint (PDF), Surface Science online ]
  17. A. Groß, A. Eichler, J. Hafner, M.J. Mehl, and D.A. Papaconstantopoulos, Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2/Pt(111), J. Chem. Phys. 124, 174713 (2006) .
    [Preprint (PS), Preprint (PDF), JCP online]
  18. H.-G. Boyen, P. Ziemann, U. Wiedwald, V. Ivanova, D. M. Kolb, S. Sakong, A. Groß, A. Romanyuk, M. Büttner, P. Oelhafen, Local density of states effects at the metal-molecule interfaces in a molecular device, Nature Materials 5, 394 (2006) [ Article (PDF), Nature Materials online]
  19. A. Roudgar and A. Groß, Hydrogen adsorption energies on bimetallic overlayer systems at the solid-vacuum and the solid-liquid interface, Surf. Sci. 597, 42 (2005).
    [Preprint (PS), Preprint (PDF), Article]
  20. Arezoo Dianat, Sung Sakong and Axel Groß, Quantum dynamics of the dissociation of H2 on Rh(111), Eur. Phys. J. B 45, 425 (2005)
    [Preprint (PS), Preprint (PDF), EPJB online]
  21. A. Groß, Quantum theory of scattering and adsorption at surfaces, Handbook of Materials Modeling, Volume one, Fundamental Models and Methods, ed. Sid Yip, pp. 1713-1733, Springer, 2005.
    [Preprint (PDF), Springer ]
  22. C. Bach, C. Carbogno, and A. Groß, Mixed quantum-classical treatment of reactions at surfaces with electronic transitions , Israel J. Chem. 45, 46 (2005) .
    [Preprint (PS), Preprint (PDF)]
  23. Sung Sakong and Axel Groß, Density functional theory study of the partial oxidation of methanol on copper surfaces, J. Catal. 231, 420 (2005).
    [Preprint (PS), Preprint (PDF), JCAT online ]
  24. Ata Roudgar and Axel Groß, Water bilayer on the Pd/Au(111) overlayer system: coadsorption and electric field effects, Chem. Phys. Lett. 409, 157 (2005).
    [Preprint (PS), Preprint (PDF), CPL online ]
  25. A. Roudgar and A. Groß, Local reactivity of supported metal clusters: Pdn on Au(111), Surf. Sci. 559, L180-L186 (2004).
    [Preprint (PS), Preprint (PDF), Surface Science online]
  26. S. Lorenz, A. Groß and M. Scheffler, Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks , Chem. Phys. Lett. 395, 210-215 (2004).
    [Preprint (PS), Preprint (PDF), CPL Online]
  27. M. Lischka, C. Mosch, and A. Groß, CO and hydrogen adsorption on Pd(210), Surf. Sci. 570, 227-236 (2004).
    [Preprint (PS), Preprint (PDF) Surface Science online]
  28. A. Dianat and A. Groß, High-dimensional quantum dynamical study of the dissociation of H2 on Pd(110), J. Chem. Phys. 120, 5339-5346 (2004).
    [Preprint (PS), Preprint (PDF), JCP Online, Article]
  29. C. Bach, T. Klüner, and A. Groß, Multidimensional mixed quantum-classical description of the laser-induced desorption of molecules , Appl. Phys. A 78, 231 (2004).
    [Preprint (PS), Preprint (PDF), Article (PDF)]
  30. M. Lischka and A. Groß, Hydrogen on palladium: a model system for the interaction of atoms and molecules with metal surfaces, in Recent Developments in Vacuum Science and Technology, edited by J. Dabrowski, Research Signpost, Kerala (India), 2003, pp. 111-132.
    [Preprint (PS, 1.8 MB), Preprint (PDF), Research Signpost]
  31. A. Groß, Dynamics of molecule-surface interactions from first principles , in Vol. 11 of The Chemical Physics of Solid Surfaces, Ed. D.P. Woodruff, chapter 1, Elsevier, 2003.
    [Preprint (PS), Preprint (PDF), Elsevier]
  32. A. Groß, Molecular trapping of oxygen at metal surfaces, in NIC Symposium 2004, Proceedings, ed. by D. Wolf, G. Münster, M. Kremer, John von Neumann Institute for Computing, Jülich, NIC Series 20, pp. 51-60, 2003.
    [Preprint (PDF), Reprint (PDF)]
  33. A. Groß, A. Eichler, J. Hafner, M.J. Mehl, and D.A. Papaconstantopoulos, Unified picture of the molecular adsorption process: O2/Pt(111), Surf. Sci. 539, L542-L548 (2003).
    [Preprint (PS), Preprint (PDF)]
  34. C. Bach, T. Klüner, and A. Groß, Simulation of laser induced desorption of NO from NiO(100) , Chem. Phys. Lett. 376, 424-431 (2003).
    [Preprint (PS), Preprint (PDF)]
  35. A. Schlapka, M. Lischka, A. Groß, U. Käsberger, and P. Jakob, Surface Strain versus Substrate Interaction in Heteroepitaxial Metal Layers: Pt on Ru(0001), Phys. Rev. Lett. 91, 016101 (2003).
    [Preprint (PS), Preprint (PDF), PRL Online, Article (PDF)]
  36. A. Roudgar and A. Groß, Local reactivity of thin Pd overlayers on Au single crystals, J. Electroanal. Chem. 548, 121 (2003).
    [Preprint (PS), Preprint (PDF), J. Electroanal. Chem. online, Article (PDF)]
  37. A. Groß, Interaction of molecules with surfaces from first principles , Gas-Surface News No. 36, March 2003.
    [Preprint (PS), Preprint (PDF), Gas-Surface News No. 36 (PDF)]
  38. A. Roudgar and A. Groß, Local reactivity of metal overlayers: Density functional theory calculations of Pd on Au, Phys. Rev. B 67, 033409 (2003).
    [Preprint (PS), Preprint (PDF), PRB Online, Article (PDF)]
  39. S. Sakong and A. Groß, Dissociative adsorption of hydrogen on strained Cu surfaces, Surf. Sci. 525, 107-118 (2003).
    [Preprint (PS), Preprint (PDF), Surf. Sci. Online, Article (PDF)]
  40. A. Groß, Theoretical Surface Science - A microscopic perspective, Springer, Berlin, 2002. X, 273 pp. 105 figs., 11 tabs., hardcover.
  41. A. Dianat and A. Groß, Rotational quantum dynamics in a non-activated adsorption system, Phys. Chem. Chem. Phys. 4, 4126 - 4132 (2002).
    [Preprint (PS), Preprint (PDF), Article (PDF)]
  42. M. Rutkowski, D. Wetzig, H. Zacharias, and A. Groß, Rotational and vibrational population of D2 desorbing from sulfur covered Pd(100), Phys. Rev. B 66, 115405 (2002).
    [Preprint (PS), Preprint (PDF), PRB Online, Article (PDF)]
  43. A. Groß, Trendbericht 2001 "Theorie heterogener Reaktionen", Nachrichten aus der Chemie 50, 342-345 (2002) (in German).
    [Preprint (PS), Preprint (PDF)]
  44. M. Lischka and A. Groß, Hydrogen adsorption on an open metal surface: H2/Pd(210), Phys. Rev. B 65, 075420 (2002).
    [Preprint (PS), Preprint (PDF), PRB Online, Article (PDF)]
  45. G.-J. Kroes, A. Groß, E.-J. Baerends, M. Scheffler, and D.A. McCormack, Quantum theory of dissociative chemisorption on metal surfaces, Acc. Chem. Res. 35, 193-200 (2002).
    [Preprint (PS), Preprint (PDF), Article (PDF)]
  46. A. Groß, The virtual chemistry lab for reactions at surfaces: Is it possible? Will it be useful?, Surf. Sci. 500, 347 (2002).
    [Preprint, ScienceDirect, Article (PDF)]
  47. Pia K. Schmidt, K. Christmann, G. Kresse, J. Hafner, M. Lischka, A. Groß, Coexistence of atomic and molecular chemisorption states: H2/Pd(210), Phys. Rev. Lett. 87, 096103 (2001).
    [Preprint (PS), Preprint (PDF), PRL Online, Article (PDF)]
  48. D. Wetzig, M. Rutkowski, H. Zacharias, and A. Groß, Vibrational and rotational population of D2 associatively desorbing from Pd(100), Phys. Rev. B 63, 205412 (2001).
    [Preprint, PRB Online, Article (PDF)]
  49. C. Bach and A. Groß, Semiclassical treatment of charge transfer in molecule-surface scattering, J. Chem. Phys. 114, 6396-6403 (2001).
    [Preprint, JCP Online, Article (PDF)]
  50. C. Bach and A. Groß, Semiclassical treatment of reactions at surfaces with electronic transitions, Faraday Diss. 117, 99 (2000).
    [Preprint, RSC Online, Article (PDF)]
  51. A. Groß and M. Scheffler, Dynamics of hydrogen dissociation at the sulfur-covered Pd(100) surface, Phys. Rev. B 61, 8425-8432 (2000).
    [Preprint, PRB Online, Article (PDF)]
  52. A. Groß, Ab initio molecular dynamics simulations of reactions at surfaces, phys. stat. sol. (b) 217, 389 (2000).
    [Preprint, Article (PDF)]
  53. A. Eichler, J. Hafner, A. Groß, and M. Scheffler, Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum dynamics calculations, Chem. Phys. Lett. 311, 1 (1999).
    [Preprint, CPL Online, Article (PDF)]
  54. A. Groß, Quantum effects in the dissociative adsorption of hydrogen, J. Chem. Phys. 110, 8696 (1999).
    [Preprint, JCP Online , Article (PDF)]
  55. A. Eichler, J. Hafner, A. Groß, and M. Scheffler, Trends in the chemical reactivity of surfaces studied by ab initio quantum dynamics calculations, Phys. Rev. B 59, 13297 (1999).
    [Preprint, PRB Online, Article (PDF)]
  56. A. Groß, M. Scheffler, M.J. Mehl, and D.A. Papaconstantopoulos, Ab initio based tight-binding Hamiltonian for the dissociation of molecules at surfaces, Phys. Rev. Lett. 82, 1209-1212 (1999).
    [Preprint, PRL Online, Article (PDF)]
  57. A. Groß, Reactions at surfaces studied by ab initio dynamics calculations, Surf. Sci. Rep. 32, 291-340 (1998).
    [Preprint]
  58. A. Groß, Hydrogen dissociation on metal surfaces - a model system for reactions on surfaces, Appl. Phys. A 67, 627-635 (1998).
    [Preprint, Springer Online]
  59. A. Groß, C. M. Wei, and M. Scheffler, Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics, Surf. Sci. 416, L1095-L1100 (1998).
    [Preprint, Science Direct]
  60. C. M. Wei, A. Groß, and M. Scheffler, Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur covered Pd(100) surface, Phys. Rev. B 57, 15572-15584 (1998).
    [PRB Online, Article (PDF)]
  61. A. Gross and M. Scheffler, Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100), Phys. Rev. B 57, 2493-2506 (1998).
    [Preprint, PRB Online, Article (PDF)]
  62. A. Gross and M. Scheffler, Role of zero-point effects in catalytic reactions involving hydrogen. J. Vac. Sci. Technol. A 15, 1624-1629 (1997).
    [Preprint  JVST Online ]
  63. A. Gross, M. Bockstedte, and M. Scheffler, Ab initio Molecular Dynamics Study of the Desorption of D2 from Si(100), Phys. Rev. Lett. 79, 701-704 (1997).
    [PRL Online, Article (PDF)]
  64. W. Brenig, A. Groß, U. Höfer, and R. Russ, Adsorption/Desorption of H2/Si: A 5-D dynamical model, phys. stat. sol. (a) 159, 75-90 (1997).
  65. A. Gross and M. Scheffler, Scattering of hydrogen molecules from a reactive surface: strong off-specular and rotationally inelastic diffraction, Chem. Phys. Lett. 263, 567-573 (1996).
    [PreprintCPL Online]
  66. A. Gross and M. Scheffler, Steering and ro-vibrational effects in the dissociative adsorption and associative desorption of H2/Pd(100), Prog. Surf. Sci. 53, 187-196 (1996).
    [Preprint]
  67. A. Gross and M. Scheffler, Gross and Scheffler Reply, Reply to a Comment by C. T. Rettner and D. A. Auerbach, Phys. Rev. Lett. 77, 405 (1996).
    [PRL Online]
  68. A. Gross and M. Scheffler, Influence of molecular vibrations on dissociative adsorption, Chem. Phys. Lett. 256, 417-423 (1996).
  69. P. Bratu, W. Brenig, A. Groß, M. Hartmann, U. Höfer, P. Kratzer, and R. Russ, Reaction dynamics of molecular hydrogen on silicon surfaces, Phys. Rev. B 54, 5978-5991 (1996).
  70. A. Gross, Dynamical Quantum Processes of Molecular Beams at Surfaces: Dissociative Adsorption of Hydrogen on Metal Surfaces, Surf. Sci. 363, 1-10 (1996).
  71. A. Gross, S. Wilke, and M. Scheffler, Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): No need for a molecular precursor adsorption state, Surf. Sci. 357/358, 614-618 (1996).
  72. A. Gross, S. Wilke, and M. Scheffler, Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects, Phys. Rev. Lett. 75, 2718-2721 (1995).
    [PRL Online, Article (PDF)]
  73. W. Brenig, A. Gross, and R. Russ, Numerically stable solution of coupled channel equations: The wave function, Z. Phys. B 97, 311-317 (1995).
  74. A. Gross, The role of lateral surface corrugation for the quantum dynamics of dissociative adsorption and associative desorption J. Chem. Phys. 102, 5045-5058 (1995).
    [Preprint (1.5 MB), JCP Online]
  75. A. Gross, B. Hammer, M. Scheffler, and W. Brenig, High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111), Phys. Rev. Lett. 73, 3121-3124 (1994).
    [PRL Online, Preprint]
  76. W. Brenig, A. Gross and R. Russ, Detailed balance and phonon assisted sticking in adsorption and desorption of H2/Si, Z. Phys. B 96, 231-234 (1994).
  77. Axel Gross, Surface temperature effects in dissociative adsorption: D2/Cu(111), Surf. Sci. 314, L843-L847 (1994), Erratum Surf. Sci. 320, L68 (1994).
  78. A. Gross and W. Brenig, Vibrational excitation in the scattering from an almost rigid surface: NO/diamond(110), Surf. Sci. 302, 403-409 (1994).
  79. W. Brenig, T. Brunner, A. Gross, R. Russ, Numerically stable solution of coupled channel equations: The local reflection matrix, Z. Phys. B 93, 91-101 (1993).
    [Z. Phys. B Online]
  80. A. Gross and W. Brenig, Adiabatic versus non-adiabatic effects in the vibrational excitation in NO/Ag scattering, Chem. Phys. 177, 497-508 (1993).
    [Chem. Phy. Online]
  81. A. Gross and W. Brenig, Vibrational excitation of NO in NO/Ag scattering revisited, Surf. Sci. 289, 335-339 (1993).
    [Surf. Sci. Online]
  82. A. Gross and H. Teichler, Real-space method for total-energy calculations in semiconductors: estimation of stacking fault energies, Phil. Mag. B 46, 413-424 (1991).
    [Phil.Mag.B Online]