FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universit├Ąt zu Berlin

Publications

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2012

Articles

  1. T. Arion, R. Püttner, C. Lupulescu, R. Ovsyannikov, M. Förstel, G. Öhrvall, A. Lindblad, K. Ueda, S. Svensson, A.M. Bradshaw, W. Eberhardt, and U. Hergenhahn,
    New Insight into the Auger Decay Process in O2: The Coincidence Perspective. J. Electron Spectrosc. Rel. Phenom. 185, 234 (2012).
    Preprint download: pdf
  2. C. Baldauf and H.-J. Hofmann,
    Ab initio MOTheory – An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of w-Amino Acids. Helv. Chim. Acta 95, 2348-2383 (2012).
    Reprint download: pdf
  3. A.M. Bradshaw and T. Hamacher,
    Non-regenerative Natural Resources in a Sustainable System of Energy Supply. ChemSusChem 5, 550 (2012).
    Preprint download: pdf
  4. D.J. Carter, M. Fuchs, and C. Stampfl,
    Vacancies in GaN bulk and nanowires: effect of self-interaction corrections. J. Phys.: Condens. Matter 24, 255801 (2012).
    Reprint download: pdf
  5. F. Caruso, P. Rinke, X. Ren, M. Scheffler, and A. Rubio,
    Unified description of ground and excited states of finite systems: The self-consistent GW approach. Phys. Rev. B 86, 081102(R) (2012).
    Reprint download: pdf
  6. M. Casadei, X. Ren, P. Rinke, A. Rubio, and M. Scheffler,
    Density-functional theory for ƒ-electron systems: The α - γ phase transition in cerium. Phys. Rev. Lett. 109, 146402 (2012).
    Reprint download: pdf
  7. J. Chen, S.A. Edwards, F. Gräter, and C. Baldauf,
    On the Cis to Trans Isomerization of Prolyl–Peptide Bonds under Tension. J. Phys. Chem. B 116, 9346-9351 (2012).
    Reprint download: pdf
  8. S. Chutia, M. Rossi, and V. Blum,
    Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. J. Phys. Chem. B 116, 14788-14804 (2012).
    Reprint download: pdf
  9. P. Cudazzo, M. Gatti, and A. Rubio,
    Plasmon dispersion in layered transition-metal dichalcogenides. Phys. Rev. B 86, 075121 (2012).
    Reprint download: pdf
  10. U. De Giovannini, D. Varsano, M.A.L. Marques, H. Appel, E. K. U. Gross, and A. Rubio,
    Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory. Phys. Rev. A 85, 062515 (2012).
    Reprint download: pdf
  11. R.A. DiStasio, Jr., O. A. von Lilienfeld, and A. Tkatchenko,
    Collective many-body van der Waals interactions in molecular systems. Proc. Natl. Acad. Sci. 109, 14791 (2012).
    Reprint download: pdf
  12. D. Donadio, L.M. Ghiringhelli, and L. Delle Site,
    Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface. J. Am. Chem. Soc. 134, 19217-19222 (2012).
    Reprint download: pdf
  13. P. Elliott, J.I. Fuks, A. Rubio, and N.T. Maitra,
    Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential. Phys. Rev. Lett. 109, 266404 (2012).
    Reprint download: pdf
  14. I. Franco, and P. Brumer,
    Electronic coherence dynamics in trans-polyacetylene oligomers. J. Chem. Phys. 136, 144501 (2012).
    Reprint download: pdf
  15. I. Goikoetxea, J. Beltran, J. Meyer, J.I. Juaristi, M. Alducin, and K. Reuter,
    Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study. New J. Phys. 14, 013050 (2012).
    Reprint download: pdf
  16. M. Hellgren, D.R. Rohr, and E.K.U. Gross,
    Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation. J. Chem. Phys. 136, 034106 (2012).
    Reprint download: pdf
  17. F. Iori, M. Gatti, and A. Rubio,
    Role of nonlocal exchange in the electronic structure of correlated oxides. Phys. Rev. B 85, 115129 (2012).
    Reprint download: pdf
  18. H. Jiang, R.I. Gómez-Abal, X.-Z. Li, C. Meisenbichler, C. Ambrosch-Draxl, and Matthias Scheffler,
    FHI-gap: A GW code based on the all-electron augmented plane wave method. Comp. Phys. Com. 184, 348-366 (2012).
    Reprint download: pdf
  19. H. Jiang, P. Rinke, and M. Scheffler,
    Electronic properties of lanthanide oxides from the GW perspective. Phys. Rev. B 86, 125115 (2012).
    Reprint download: pdf
  20. H.-J. Kim, A. Tkatchenko, J.-H. Cho, and M. Scheffler,
    Benzene Adsorbed on Si(001): The Role of Electron Correlation and Finite Temperature. Phys. Rev. B 85(R), 041403 (2012).
    Reprint download: pdf, Supplementary material: pdf
  21. X.Z. Li, R. Gómez-Abal, H. Jiang, C. Ambrosch-Draxl, and M. Scheffler,
    Impact of widely used approximations to the G0W0 method: An all-electron perspective. New J. Phys. 14, 023006 (2012).
    Reprint download: pdf
  22. W. Liu, A. Savara, X. Ren, W. Ludwig, K.-H. Dostert, S. Schauermann, A. Tkatchenko, H.-J. Freund, and M. Scheffler,
    Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed"on Pd(111). J. Phys. Chem. Lett. 3, 582-586 (2012).
    Reprint download: pdf Supplementary material: pdf
  23. W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko,
    Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding. Phys. Rev. B 86, 245405 (2012).
    Preprint download: pdf
  24. N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Körzdörfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke,
    Benchmark of GW Methods for Azabenzenes. Phys. Rev. B 86, 245127 (2012).
    Reprint download: pdf
  25. M. McCullagh, I. Franco, M.A. Ratner, and G.C. Schatz,
    Defects in DNA: Lessons from Molecular Motor Design. J. Phys. Chem. Lett. 3, 689-693 (2012).
    Reprint download: pdf
  26. A. Michaelides and M. Scheffler,
    An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces.
    In Surface and Interface Science Volume 1, ISBN 978-3-527-41156-6, edited by K. Wandelt, p. 13-72 (2012).
    Preprint download: pdf
  27. M. Mucke, M. Förstel, T. Lischke, T. Arion, A.M. Bradshaw, and U. Hergenhahn,
    Performance of a Short „Magnetic Bottle“ Electron Spectrometer. Rev. Sci. Instrum. 83, 063106 (2012).
    Reprint download: pdf
  28. J. Paier, X. Ren, P. Rinke, G.E. Scuseria, A. Grüneis, G. Kresse, and M. Scheffler,
    Assessment of correlation energies based on the random-phase approximation. New J. Phys. 14, 043002 (2012).
    Reprint download: pdf
  29. L.O. Paz-Borbón. G. Barcaro, A. Fortunelli, and S. Levchenko,
    AuN clusters (N=1-6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies. Phys. Rev. B 85, 155409 (2012).
    Reprint download: pdf
  30. R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler,
    New perspective on formation energies and energy levels of point defects in non-metals. Phys. Rev. Lett. 108, 0666404 (2012).
    Reprint download: pdf
  31. X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler,
    Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions. New J. Phys. 14, 053020 (2012).
    Reprint download: pdf
  32. X. Ren, P. Rinke, C. Joas, and M. Scheffler,
    Invited Review: Random-phase approximation and its applications in computational chemistry and materials science. J. Mater. Sci. 47, 7447–7471 (2012).
    Reprint download: pdf, abs, src ps, European mirror: abssrc, ps
  33. P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle,
    First-principles optical spectra of F centers in MgO. Phys. Rev. Lett. 108, 126404 (2012).
    Reprint download: pdf
  34. V.G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko,
    Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Phys. Rev. Lett. 108, 146103 (2012).
    Reprint download: pdf, Supplementary material: pdf
  35. M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld,
    Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Phys. Rev. Lett. 108, 058301 (2012).
    Reprint download: pdf
  36. M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld,
    Reply to Comment on Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Phys. Rev. Lett. 109, 059802 (2012).
    Reprint download: pdf
  37. B. Schatschneider, J.-J. Liang, S. Jezowski, and A. Tkatchenko,
    Phase Transition between Cubic and Monoclinic Polymorphs of Tetracyanoethylene Crystal: The Role of Temperature and Kinetics. Cryst. Eng. Comm. 14, 4656-4663 (2012).
    Reprint download: pdf
  38. A. Tkatchenko, D. Alfè, and K.S. Kim,
    First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. J. Chem. Theory and Comput. 8, 4317-4322 (2012).
    Reprint download: pdf
  39. A. Tkatchenko, R.A. DiStasio Jr., R. Car, and M. Scheffler,
    Accurate and Efficient Method for Many-Body van der Waals Interactions. Phys. Rev. Lett. 108, 236402 (2012).
    Reprint download: pdf
  40. Q. Yan, A. Janotti, M. Scheffler, and C.G. Van de Walle,
    Role of nitrogen vacancies in the luminescence of Mg-doped GaN. Appl. Phys. Lett. 100, 142110 (2012).
    Reprint download: pdf
  41. Q. Yan, P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler, and C.G. Van de Walle,
    Strain effects and band parameters in MgO, ZnO, and CdO. Appl. Phys. Lett. 101, 152105 (2012).
    Reprint download: pdfSupplementary material: pdf
  42. M. Gruber,
    The selective catalytic reduction of NO by NH3 at Brønsted and Lewis acid sites of vanadium oxide surfaces: Density functional theory studies. FU Berlin, 2011.
    Reprint download: pdf
  43. C. Mangold,
    Understanding catalytic processes and their selectivity from first principles: The oxidation of ammonia. FU Berlin, 2011.
    Reprint download: pdf
  44. J. Meyer,
    Ab initio Modeling of Energy Dissipation during Chemical Reactions at Transition Metal Surfaces. FU Berlin, 2011.
    Reprint download: pdf
  45. Q. Yan,
    Theoretical Study of Material and Device Properties of Group-III Nitrides. UCSB, 2012.
    Reprint download: pdf

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