Publications in 2011

Articles

  1. T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw, and U. Hergenhahn,
    "Interatomic coulombic decay in mixed NeKr clusters". J. Chem. Phys. 134, 074306 (2011).
    Reprint download: pdf
  2. H. Appel, and M. Di Ventra,
    "Stochastic quantum molecular dynamics for finite and extended systems". Chem. Phys. 391, 27 (2011).
    Reprint download: pdf
  3. R.R. Araghi, C. Baldauf, U. Gerling, C.D. Cadicamo, and B. Koksch,
    "A systematic study of fundamentals in alpha-helical coiled coil mimicry by alternating sequences of beta-and gamma-amino acids". Amino Acids. 41, 733-742 (2011).
    Reprint download: pdf
  4. S. Arndt, G. Laugel, S. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl, and R. Schomäcker,
    "A critical assessment of Li/MgO-based catalysts for the oxidative coupling of methane". Cat. Rev. Science and Engineering 53, 424-514 (2011).
    Reprint download: pdf
  5. C. Attaccalite, M. Bockstedte, A. Marini, A. Rubio, and L. Wirtz,
    "Coupling of excitons and defect states in boron-nitride nanostructures". Phys. Rev. B 83, 144115 (2011).
    Reprint download: pdf
  6. T. Auckenthaler, V. Blum, H.J. Bungartz, T. Huckle, R. Johanni, L. Kraemer, B. Lang, H. Lederer, and P.R. Willems,
    "Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations". Parallel Comp. 37, 783-794 (2011).
    Reprint download: pdf
  7. E.C. Beret, L.M. Ghiringhelli, and M. Scheffler,
    "Free gold clusters: Beyond the static, mono-structure description". Faraday Discuss. 152 (1), 153-167 (2011).
    Reprint download: pdf
  8. A.M. Bradshaw, T. Hamacher, and U. Fischer,
    "Is nuclear fusion a sustainable energy form?" Fusion Eng. Des. 86, 2770-2773 (2011).
    Preprint download: pdf
  9. J. Carrasco, B. Santra, J. Klimes, and A. Michaelides,
    "To wet or not to wet? Dispersion forces tip the balance for water ice on metals". Phys. Rev. Lett. 106, 026101 (2011).
    Reprint download: pdf
  10. J.M. Carlsson, L.M. Ghiringhelli, and A. Fasolino,
    "Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene". Phys. Rev. B 84, 165423 (2011).
    Reprint download: pdf
  11. P. Cudazzo, M. Gatti, F. Roth, B. Mahns, M. Knupfer, and A. Rubio,
    "Plasmon dispersion in molecular solids: Picene and potassium-doped picene". Phys. Rev. B 84, 155118 (2011).
    Reprint download: pdf
  12. P. Cudazzo, I.V. Tokatly, and A. Rubio,
    "Dielectric screening in two-dimensional isulators: Implications for excitonic an impurity states in graphane". Phys. Rev. B 84, 085406 (2011).
    Reprint download: pdf
  13. S.K. Estreicher, D.J. Backlund, C. Carbogno, and M. Scheffler,
    "Activation Energies for Diffusion of Defects in Si: The Role of the Exchange-Correlation Functional". Angew. Chem. Int. Ed., 50, 1-6 (2011).
    Reprint download: pdf
  14. K.A. Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer, and M. Scheffler,
    "Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties". Phys. Rev. B 83, 195328 (2011).
    Reprint download: pdf
  15. M. Forster, R. Raval, A. Hodgson, J. Carrasco, and A. Michaelides,
    "c(2x2) water-hydroxyl overlayer on Cu(110): A wetting layer stabilized by Bjerrum defetcs". Phys. Rev. Lett. 106, 046103 (2011).
    Reprint download: pdf
  16. M. Förstel, M. Mucke, T. Arion, T. Lischke, S. Barth, V. Ulrich, G. Öhrwall, O. Björneholm, U. Hergenhahn, and A.M. Bradshaw,
    "Energy band dispersion in photoemission spectra of argon clusters". J. Electron Spect. 184, 107-112 (2011).
    Preprint download: pdf
  17. M. Förstel, M. Mucke, T. Arion, A.M. Bradshaw, and U. Hergenhahn,
    "Autoionization mediated by electron transfer". Phys. Rev. Lett. 106, 033402 (2011).
    Reprint download: pdf
  18. H.-J. Freund, G. Meijer, M. Scheffler, R. Schlögl, and M. Wolf,
    "CO oxidation as a prototypical reaction for heterogeneous processes". Angew. Chem. Int. 50, 10064 (2011).
    Reprint download: pdf
  19. J.I. Fuks, N. Helbig, I.V. Tokatly, and A. Rubio,
    "Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us". Phys. Rev. B 84, 075107 (2011).
    Reprint download: pdf
  20. J.I. Fuks, A. Rubio, and N.T. Maitra,
    "Charge transfer in time-dependent density-functional theory via spin-symmetry breaking". Phys. Rev. A 83, 042501 (2011).
    Reprint download: pdf
  21. T.M. Gibbons, By. Kang, and S.K. Estreicher, and Ch. Carbogno,
    "Thermal conductivity of Si nanostructures containing defects: Methodology, isotope effects, and phonon trapping". Phys. Rev. B 84, 035317 (2011).
    Reprint download: pdf
  22. C.S. Guo, K. Hermann, M. Hävecker, J.P. Thielemann, P. Kube, L.J. Gregoriades, A. Trunschke, J. Sauer, and R. Schlögl,
    "Structural Analysis of Silica-Supported Molybdena Based on X-ray Spectroscopy: Quantum Theory and Experiment". J. Phys. Chem. C 115, 15449-15458 (2011).
    Reprint download: pdf
  23. N. Helbig, J.I. Fuks, M. Casula, M. Verstraete, M. Marques, I.V. Tokatly, and A. Rubio,
    "Density functional theory beyond the linear regime: Validating an adiabatic local density approximation". Phys. Rev. A 83, 032503 (2011).
    Reprint download: pdf
  24. N. Helbig, J.I. Fuks, I.V. Tokatly, H. Appel, E.K.U. Gross, and A. Rubio,
    "Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations". Chem. Phys. 391. 1 (2011).
    Reprint download: pdf
  25. X.L. Hu, J. Carrasco, J. Klimes, and A. Michaelides,
    "Trends in water monomer adsorption and dissociation on flat insulating surfaces". Phys. Chem. Chem. Phys. 13. 12447-12453 (2011).
    Reprint download: pdf
  26. M. Huix-Rotllant, A. Ipatov, A. Rubio, and M.E. Casida,
    "Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores". J. Chem. Phys. 391. 120 (2011).
    Reprint download: pdf
  27. C. Joas, S. Katzir,
    "Analogy, extension, and novelty: Young Schrödinger on electric phenomena in solids". Stud. Hist. Philos. Mod. Physics. 42, 43-53 (2011).
    Reprint download: pdf
  28. C. Joas, G. Waysand,
    "Von Leitungsketten zur Paarhypothese". Physik Journal 10:6, 23-28 (2011).
    Reprint download: pdf
  29. W. Lew, M.C. Crowe, C.T. Campbell, J. Carrasco, and A. Michaelides
    "The Energy of Hydroxyl Coadsorbed with Water on Pt(111)". J. Phys. Chem. C 115, 23008-23012 (2011).
    Reprint download: pdf
  30. M. Maestri and K. Reuter,
    "Semiempirical rate constants for complex chemical kinetics: First-principles assessment and rational refinement". Angew. Chem. 123, 1226-1229 (2011).
    Reprint download: pdf
  31. E. Malic, C. Weber, M. Richter, V. Atalla, T. Klamroth, P. Saalfrank, S. Reich, and A. Knorr,
    "Microscopic Model of the Optical Absorption of Carbon Nanotubes Functionalized with Molecular Spiropyran Photoswitches". Phys. Rev. L. 106, 097401 (2011).
    Reprint download: pdf
  32. N. Marom, A. Tkatchenko, M. Rossi, V.V. Gobre, O. Hod, M. Scheffler, and L. Kronik,
    "Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals". J. Chem. Theory Comput. 7 3944-3951 (2011).
    Reprint download: pdf
  33. N. Marom, A. Tkatchenko, S. Kapishnikov, L. Kronik, and L. Leiserowitz,
    "Structure and formation of synthetic hemozoin: Insights from first-principles calculations". Cryst. Growth Des. 11, 3332-3341 (2011).
    Reprint download: pdf
  34. N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky, L. Kronik,
    "Electronic structure of copper phthalocyanine from G0W0 calculations". Phys. Rev. B 84, 195143 (2011).
    Reprint download: pdf
  35. N. Marom, J. E. Moussa,X. Ren, A. Tkatchenko, J. R. Chelikowsky.
    "Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory". Phys. Rev. B 84, 245115 (2011).
    Reprint download: pdf
  36. S. Matera, H. Meskine, and K. Reuter,
    "Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in the CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo". J. Chem. Phys., 134, 064713 (2011).
    Reprint download: pdf
  37. J. Meyer and K. Reuter,
    "Electron-hole pairs during the adsorption dynamics of O2 on Pd(100) – Exciting or not?" New J. Phys. 13, 085010 (2011).
    Reprint download: pdf, abs, src ps, European mirror: abs src, ps
  38. D. Palagin, M. Gramzow, and K. Reuter,
    "On the stability of "non-magic" endohedrally doped Si clusters: A first-principles sampling study of MSi16+ (M =Ti,V,Cr)". J. Chem. Phys. 134, 244705 (2011).
    Reprint download: pdf, abs, src, ps, European mirror: abs, src, ps
  39. R. Püttner, T. Arion, M. Förstel, T. Lischke, M. Mucke, V. Sekushin, G. Kaindl, A.M. Bradshaw, and U. Hergenhahn,
    "Probing dissociative molecular dictations by mapping of vibrational wave functions". Phys. Rev. A 83, 043404 (2011).
    Reprint download: pdf
  40. X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler,
    "Beyond the random-phase approximation for the electron correlation Energy: The Importance of single excitations". Phys. Rev. Lett. 106, 153003 (2011).
    Reprint download: pdf
  41. M. Ropo, K. Kokko, E. Airiskallio, M. Punkkinnen, S. Hogmark, J. Kollar, B. Johansson, and L. Vitos,
    "First-principles atomistic study of surfaces of Fe-rich Fe-Cr". J. Phys.-Cond. Matter. 23, 265004 (2011).
    Reprint download: pdf
  42. B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michelides, R. Car, and M. Scheffler,
    "Hydrogen bonds and van der Waals forces in ice at ambient and high pressures". Phys. Rev. Lett. 107, 185701 (2011).
    Reprint download: pdf, supplementary material: pdf
  43. R. Scipioni, D. Donadio, L.M. Ghiringhelli, and L. Delle Site,
    "Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps". J. Chem. Theory and Comp. 7, 2681-2684 (2011).
    Reprint download: pdf
  44. L. Stella, C. Attaccalite, S. Sorella, and A. Rubio,
    "Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study". Phys. Rev. B 84, 245117 (2011).
    Reprint download: pdf
  45. A. Tkatchenko, M. Rossi, V. Blum, J. Ireta, and M. Scheffler,
    "Unraveling the stability of polypeptide helices: Critical role of van der waals interactions". Phys. Rev. Lett. 106, 118102 (2011).
    Reprint download: pdf, supplementary material: pdf
  46. V. Ulrich, S. Barth, T. Lischke, S. Joshi, T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw, and U. Hergenhahn,
    "Photoelectron-Auger electron coincidence spectroscopy of free molecules: New experiment". J. Electron Spect. Rel. Phen. - Kai Siegbahn Memorial Volume, 183, 70 (2011).
    Preprint download: pdf
  47. Q. Yan, P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler, and C.G. Van de Walle,
    "Band parameters and strain effects in ZnO and group-III nitrides". Semicond. Sci. Technol. 26, 014037 (2011).
    Reprint download: pdf
  48. M. Yoon, Y. Miyamoto, and M. Scheffler,
    "Enhanced dipole moments in photo-excited TTF-TCNQ dimers". New J. Phys. 13, 073039 (2011).
    Reprint download: pdf
  49. M. Yoon, H.H. Weitering, and Z. Zhang,
    "First-principles studies of hydrogen interaction with ultrathin Mg and Mg-based alloy films". Phys. Rev. B 83, 045413 (2011).
    Reprint download: pdf
  50. Ch. Zaum, M. Rieger, K. Reuter, and K. Morgenstern,
    "Anomalous scaling in heteroepitaxial island dynamics on Ag(100)". Phys. Rev. Lett. 107, 046101 (2011).
    Reprint download: pdf
  51. G.X. Zhang, A. Tkatchenko, J. Paier, H. Appel, and M. Scheffler,
    "Van der Waals interactions in ionic and semiconductor solids". Phys. Rev. Lett. 107, 245501 (2011).
    Reprint download: pdf, supplementary material: pdf

Ph.D. Theses

  1. M. Rossi Carvalho,
    "Ab initio study of alanine-based polypeptides secondary-structure motifs in the gas phase". TU Berlin, 2011.
    Reprint download: pdf

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