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Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Printed Original Contributions
2012 - 2012

21 records


Publications in Scientific Journals


  1. Z. Li, R. Laskowski, T. Iitaka, T. Tohyama:
    "First-principles calculation of helical spin order in iron perovskite SrFeO3 and BaFeO3";
    Physical Review B, 85 (2012), 134419.

  2. D. Vogel, C. Spiel, Y. Suchorski, A. Trinchero, R. Schlögl, H. Grönbeck, G. Rupprechter:
    "Lokale katalytische Zündung der CO-Oxidation auf individuellen niedrig-indizierten Pt- und Pd-Oberflächen: kombinierte PEEM-, MS und DFT-Untersuchungen";
    Angewandte Chemie, 124 (2012), 40; 10185 - 10189.

  3. X. Rocquefelte, K. Schwarz, P. Blaha:
    "Theoretical investigations of the magnetic exchange interactions in copper(ii) oxides under chemical and physical pressures";
    Scientific Reports, 2 (2012), 759.

    More information

  4. V.N. Strocov, M. Shi, M. Kobayashi, C. Monney, X. Wang, J. Krempasky, T. Schmitt, L. Patthey, H. Berger, P. Blaha:
    "Three-Dimensional Electron Realm in VSe2 by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves";
    Physical Review Letters, 109 (2012), 086401.

  5. H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
    "Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh";
    Physical Review B, 86 (2012), 155404.

  6. F. Tran, D. Koller, P. Blaha:
    "Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt";
    Physical Review B, 86 (2012), 134406.

  7. D. Vogel, C. Spiel, Y. Suchorski, A. Trinchero, R. Schlögl, H. Grönbeck, G. Rupprechter:
    "Local light-off in catalytic CO oxidation on low-index Pt and Pd surfaces: a combined PEEM, MS and DFT study";
    Angewandte Chemie - International Edition, 51 (2012), 10041 - 10044.

  8. E. Kabliman, A. Ruban, P. Blaha, O. Peil, K. Schwarz:
    "Ab Initio Study of Lattice Site Occupancies in Binary Phases Using a Single-Site Mean Field Model";
    Applied Sciences, 2 (2012), 654 - 668.

  9. L. Ortenzi, I. Mazin, P. Blaha, L. Boeri:
    "Accounting for spin fluctuations beyond local spin density approximation in the density functional theory";
    Physical Review B, 86 (2012), 064437.

  10. R. Laskowski, P. Blaha:
    "Origin of NMR shielding in fluorides";
    Physical Review B, 85 (2012), 245117.

  11. A. Botana, F. Tran, V. Pardo, D. Baldomir, P. Blaha:
    "Electronic structure of CrN: A comparison between different exchange correlation potentials";
    Physical Review B, 85 (2012), 235118.

  12. W. Hetaba, P. Blaha, F. Tran, P. Schattschneider:
    "Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential";
    Physical Review B, 85 (2012), 205108.

  13. H. Hsu, P. Blaha, R. Wentzcovitch:
    "Ferromagnetic insulating state in tensile-strained LaCoO3 thin films from LDA+U calculations";
    Physical Review B, 85 (2012), 140404.

  14. D. Koller, F. Tran, P. Blaha:
    "Improving the modified Becke-Johnson exchange potential";
    Physical Review B, 85 (2012), 155109.

  15. F. Tran:
    "On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals";
    Physics Letters A, 376 (2012), 879 - 882.

  16. R. Laskowski, P. Blaha:
    "Calculations of NMR chemical shifts with APW-based methods";
    Physical Review B, 85 (2012), 035132.


Contributions to Books


  1. K. Schwarz, P. Blaha:
    "Electronic Structure of Solids and Surfaces with WIEN2k";
    in: "Practical Aspects of Computational Chemistry I", Springer Science + Business Media, 2012, (invited), ISBN: 978-94-007-0918-8, 191 - 207.


Contributions to Proceedings


  1. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "Local reaction kinetics in catalytic CO oxidation on low-index Pt and Pd surfaces";
    in: "Proceedings of the 11th Pannonian International Symposium on Catalysis", University of Innsbruck, 2012, 191 - 192.


Talks and Poster Presentations (with Proceedings-Entry)


  1. W. Hetaba, S. Löffler, P. Blaha, F. Tran, M. Stöger-Pollach:
    "EELS of NiO: Advantages of core-hole calculations using the modified Becke-Johnson potential";
    Poster: 15th European Microscopy Congress, Manchester, UK; 09-16-2012 - 09-21-2012; in: "Proceedings of the 15th European Microscopy Congress", D.J. Stokes, W.M. Rainforth (ed.); The Royal Microscopical Society, Vol. 2: Physical Sciences: Tools and Techniques (2012), ISBN: 978-0-9502463-6-9; 707 - 708.

  2. Y. Suchorski, C. Spiel, D. Vogel, R. Schlögl, G. Rupprechter:
    "Kinetic transitions and light-off in catalytic CO oxidation on Pt: from mesoscopic to nanoscale";
    Talk: 3S'12 Symposium on Surface Science 2012, St. Christoph am Arlberg; 03-11-2012 - 03-17-2012; in: "3S'12 Symposium on Surface Science 2012 CONTRIBUTIONS", (2012), 203 - 204.

  3. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "CO oxidation on individual grains of polycrystalline Pd: Laterally-resolved reaction kinetics by PEEM";
    Poster: 3S'12 Symposium on Surface Science 2012, St. Christoph am Arlberg; 03-11-2012 - 03-17-2012; in: "3S'12 Symposium on Surface Science 2012 CONTRIBUTIONS", (2012), 147 - 148.