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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
2015 - 2015

16 records


Publications in Scientific Journals


  1. P. Bazylevski, V. Nguyen, R. Bauer, A. Hunt, E. McDermott, B. Leedahl, A. Kukharenko, E. Kurmaev, P. Blaha, A. Moewes, Y. Lee, G. Chang:
    "Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation";
    Scientific Reports, 5 (2015), 15380.

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  2. F.P. Tiwald, F. Karsai, R. Laskowski, S. Gräfe, P. Blaha, J. Burgdörfer, L. Wirtz:
    "Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides";
    Physical Review B, 92 (2015), 144107.

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  3. F. Tran, P. Blaha, K. Schwarz:
    "How Close Are the Slater and Becke-Roussel Potentials in Solids?";
    Journal of Chemical Theory and Computation, 11 (2015), 4717 - 4726.

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  4. H. Ossmer, C. Slouka, L. Andrejs, P. Blaha, G. Friedbacher, J. Fleig:
    "Electrocoloration of donor-doped lead zirconate titanate under DC field stress";
    Solid State Ionics, 281 (2015), 49 - 59.

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  5. R. Bliem, J. Pavelec, O. Gamba Vasquez, E. McDermott, Z. Wang, S. Gerhold, M. Wagner, J. Osiecki, K. Schulte, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
    "Adsorption and incorporation of transition metals at the magnetite Fe3O4(001) surface";
    Physical Review B, 92 (2015), 075440.

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  6. R. Laskowski, P. Blaha:
    "NMR Shielding in Metals Using the Augmented Plane Wave Method";
    Journal of Physical Chemistry C, 119 (2015), 19390 - 19396.

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  7. L. Lev, J. Krempasky, U. Staub, V. Rogalev, T. Schmitt, M. Shi, P. Blaha, A. Mishchenko, A. Velighzanin, Y. Zubavichus, M. Tsetlin, H. Volfova, J. Braun, J. Minar, V.N. Strocov:
    "Fermi Surface of Three-Dimensional La1−xSrxMnO3 Explored by Soft-X-Ray ARPES: Rhombohedral Lattice Distortion and its Effect on Magnetoresistance";
    Physical Review Letters, 114 (2015), 237601.

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  8. C. Spiel, D. Vogel, R. Schlögl, G. Rupprechter, Y. Suchorski:
    "Spatially coupled catalytic ignition of CO oxidation on Pt: mesoscopic versus nano-scale";
    Ultramicroscopy, 159 (2015), 178 - 183.

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  9. F. Tran, P. Blaha, M. Betzinger, S. Blügel:
    "Comparison between exact and semilocal exchange potentials: An all-electron study for solids";
    Physical Review B, 91 (2015), 165121.

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  10. R. Laskowski, P. Blaha:
    "Understanding of 33S NMR Shielding in Inorganic Sulfides and Sulfates";
    Journal of Physical Chemistry C, 119 (2015), 731 - 740.

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Contributions to Books


  1. K. Schwarz:
    "Computation of Materials Properties at the Atomic Scale";
    in: "Selected Topics in Applications of Quantum Mechanics", issued by: Mohammad Reza Pahlavani; InTech, 2015, (invited), ISBN: 978-953-51-2126-8, 275 - 310.


Talks and Poster Presentations (with Proceedings-Entry)


  1. M. Bichler, L. Felgitsch, V. Seidl-Seiboth, H. Grothe:
    "Ice Nucleation Triggered by Biological Substances";
    Poster: EGU General Assembly 2015, Vienna; 04-12-2015 - 04-17-2015; in: "Geophysical Research Abstracts", ol. 17, EGU2015-1805 (2015).

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  2. L. Felgitsch, M. Bichler, T. Häusler, V. Weiss, M. Marchetti-Deschmann, G. Allmaier, H. Grothe:
    "Molecular Ice Nucleation Activity of Birch Pollen";
    Poster: EGU General Assembly 2015, Vienna; 04-12-2015 - 04-17-2015; in: "Geophysical Research Abstracts", Vol. 17, EGU2015-1560 (2015).

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  3. L. Lukashuk, H. Li, N. Yigit, E. McDermott, E. Carlson, K. Föttinger, G. Rupprechter:
    "Operando X-ray Absorption Spectroscopy Studies of Co3O4 and CeO2-Co3O4 Catalysts during Preferential CO Oxidation";
    Poster: XII EuropaCat "Catalysis: Balancing the use of fossil and renewable resources", Kazan, Russland; 08-30-2015 - 09-04-2015; in: "EuropaCat XII", (2015), 389.

  4. I. Bespalov, M. Datler, S. Buhr, J. Zeininger, P. Blaha, G. Rupprechter, Y. Suchorski:
    "Initial surface oxidation of Zr: XPS, PEEM, FIM, FEM and DFT studies";
    Poster: ECOSS-31 31st European Conference on Surface Science, Barcelona; 08-31-2015 - 09-04-2015; in: "Book of Abstracts", (2015), 412.

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  5. I. Bespalov, M. Datler, S. Buhr, J. Zeininger, P. Blaha, G. Rupprechter, Y. Suchorski:
    "Bridging Scales in the Surface Oxidation of Zr: XPS, PEEM, FIM, FEM and DFT Studies";
    Poster: 7th International Workshop on Surface Physics, Trzebnica, Poland; 06-21-2015 - 06-25-2015; in: "7th International Workshop on Surface Physics, Program & Abstracts", (2015), 49.