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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
2008 - 2008

19 records


Publications in Scientific Journals


  1. A. Nuber, M. Higashiguchi, F. Forster, P. Blaha, K. Shimada, F. Reinert:
    "Influence of reconstruction on the surface state of Au(110)";
    Physical Review B, 78 (2008), 195412.

  2. P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski:
    "Ab-initio calculation of exchange interactions in YMnO3";
    Computational Materials Science, 44 (2008), 79 - 81.

  3. F. Tran, J. Kunes, P. Novak, P. Blaha, L. Marks, K. Schwarz:
    "Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets";
    Computer Physics Communications, 179 (2008), 784 - 790.

  4. M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz:
    "Structure and stability of Cd2Nb2O7 and Cd2Ta2O7 explored by ab initio calculations";
    Physical Review B, 78 (2008), 014108.

  5. R. Laskowski, P. Blaha, K. Schwarz:
    "Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study";
    Physical Review B, 78 (2008), 045409.

  6. S. Ryu, S. Das, T. Butz, W. Schmitz, C. Spiel, P. Blaha, K. Schwarz:
    "Nuclear quadrupole interaction at 44Sc in the anatase and rutile modifications of TiO2 : Time-differential perturbed-angular-correlation measurements and ab initio calculations";
    Physical Review B, 77 (2008), 094124.

  7. J.M. Perez-Mato, P. Blaha, K. Schwarz, M. Aroyo, D. Orobengoa, I. Etxebarria, A. Garcia:
    "Multiple instabilities in Bi4Ti3O12: A ferroelectric beyond the soft-mode paradigm";
    Physical Review B, 77 (2008), 184104.

  8. J. Krempasky, V.N. Strocov, L. Patthey, P. Willmott, R. Herger, M. Falub, P. Blaha, M. Hoesch, V. Petrov, M. Richter, O. Heckmann, K. Hricovini:
    "Effects of three-dimensional band structure in angle- and spin-resolved photoemission from half-metallic La2/3Sr1/3MnO3";
    Physical Review B, 77 (2008), 165120.

  9. H. Dill, J. Lobo-Checa, R. Laskowski, P. Blaha, S. Berner, J. Osterwalder, T. Greber:
    "Surface Trapping of Atoms and Molecules with Dipole Rings";
    Science, 319 (2008), 1824.

  10. F. Tran, J. Schweifer, P. Blaha, K. Schwarz, P. Novak:
    "PBE+U calculations of the Jahn-Teller effect in PrO2";
    Physical Review B, 77 (2008), 85123.

  11. K. Ong, P. Blaha, P. Wu:
    "Origin of the light green color and electronic ground state of LaCrO3";
    Physical Review B, 77 (2008), 073102.

  12. J. Lobo-Checa, T. Okuda, M. Hengsberger, L. Patthey, T. Greber, P. Blaha, J. Osterwalder:
    "Hidden surface states on pristine and H-passivated Ni(111): Angle-resolved photoemission and density-functional calculations";
    Physical Review B, 77 (2008), 075415.

  13. R. Laskowski, P. Blaha:
    "Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations";
    Journal of Physics: Condensed Matter, 20 (2008), 064207.


Talks and Poster Presentations (with Proceedings-Entry)


  1. C. Spiel, S. Abermann, E. Bertagnolli, G. Rupprechter:
    "New model catalysts prepared by atomic layer deposition (ALD)";
    Talk: 9th Pannonian International Symposium on Catalysis, Strbske Pleso, Slowakei; 09-08-2008 - 09-12-2008; in: "9th Pannonian International Symposium on Catalysis", Slovak University of Technology, Bratislava (2008), ISBN: 978-80-227-2923-9; 53 - 54.

  2. C Weilach, C. Spiel, G. Rupprechter:
    "Carbonate formation on alumina model catalysts";
    Talk: 9th Pannonian International Symposium on Catalysis, Strbske Pleso, Slowakei; 09-08-2008 - 09-12-2008; in: "9th Pannonian International Symposium on Catalysis", Slovak University of Technology, Bratislava (2008), ISBN: 978-80-227-2923-9; 48 - 50.

  3. C Weilach, C. Spiel, G. Rupprechter:
    "Carbonate formation at defects of Al2O3/NiAI(110) thin films";
    Poster: 25th European Conference on Surface Science ecoss25, Liverpool; 07-27-2008 - 08-01-2008; in: "25th European Conference on Surface Science-ecoss25", (2008), 764 - 765.

  4. P. Blaha:
    "Unraveling the structure of h-BN / TM(111) nanomeshes with ab initio calculations";
    Keynote Lecture: 1st International Symposium on Advanced Microscopy and Theoretical Calculations, Nagoya, Japan (invited); 06-29-2008 - 06-30-2008; in: "Proceedings of the 1st International Symposium on Advanced Microscopy and Theoretical Calculations", AMTC Letters, 1 (2008), ISSN: 1882-9465; 144 - 145.

  5. C Weilach, C. Spiel, G. Rupprechter:
    "PM-IRAS and XPS studies of carbonate formation on model catalysts";
    Talk: COST D41 Workgroup 3 Meeting, Marseille, France (invited); 04-24-2008 - 04-25-2008; in: "Workgroup 3 meeting of COST Action D41 (Inorganic Oxides: Surfaces and Interfaces)", (2008), 23.

  6. K. Föttinger, K. Zorn, C Weilach, C. Spiel, G. Rupprechter:
    "Pd nanoparticles on high surface area alumina: surface reactions and catalytic applications";
    Talk: CERC3 Young Chemists workshop, Wien (invited); 05-15-2008 - 05-16-2008; in: "Young chemists workshop: Surface Chemistry of Nanomaterials", (2008), 24.