TU Home
This publication list has been generated automatically from the publication data of the Faculty of Chemistry. Please invoke the page "Publications of the Faculty" directly for more complex searches and queries, or use the global search function of the Publication Database of the Vienna University of Technology!


Publication Database Home  

Publication list for members of
E165 - Institute of Materials Chemistry
E165 (Persons without Research Area Affiliation)
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Printed Original Contributions
2018 - 2018

8 records


Publications in Scientific Journals


  1. J. Evers, B. Krumm, Q. Axthammer, J. Martens, P. Blaha, F. Steemann, T. Reith, T. Klapötke:
    "Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide";
    Journal of Physical Chemistry A, 122 (2018), 3287 - 3292.

    More information

  2. S. Höfinger, T. Ruh, E. Haunschmid:
    "Fast Approximate Evaluation of Parallel Overhead from a Minimal Set of Measured Execution Times";
    Parallel Processing Letters, 28 (2018), 1850003 - 1850014.

    More information

  3. A. Genoni, L. Bucinsky, N. Claiser, J. Contreras-Garcia, B. Dittrich, P. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J. Gillet, D. Jayatilaka, P. Macchi, A. Madsen, L. Massa, C. Matta, K. Merz, P. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky:
    "Quantum Crystallography: Current Developments and Future Perspectives";
    Chemistry - A European Journal, 1 (2018), 1 - 2.

  4. F. Tran, S. Ehsan, P. Blaha:
    "Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement";
    Physical Review Materials, 2 (2018), 023802.

  5. F. Kraushofer, Z. Jakub, M. Bichler, J. Hulva, P. Drmota, M. Weinold, M. Schmid, M. Setvin, U. Diebold, P. Blaha, G. Parkinson:
    "Atomic-Scale Structure of the Hematite α-Fe2O3(1102) "R-Cut" Surface";
    The Journal of Physical Chemistry C, 122 (2018), 1657 - 1669.

    More information

  6. J. Wang, G.K.H. Madsen, R. Drautz:
    "Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study";
    Modelling and Simulation in Materials Science and Engineering, 26 (2018), 025008; 1 - 23.

    More information


Contributions to Books


  1. K. Schwarz, P. Blaha:
    "DFT calculations of solids in the ground state";
    in: "Structures on different time scales", T. Woike, D. Schaniel (ed.); de Gruyter, Berlin, 2018, (invited), ISBN: 978-3-11-044209-0, 67 - 100.


Talks and Poster Presentations (with Proceedings-Entry)


  1. C. Knoll, D. Müller, T. Ruh, W. Artner, Jan Welch, H. Peterlik, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
    "Calcium doped Magnesium Oxide as improved Material for Thermochemical Energy Storage";
    Talk: International Conference on Renewable Energy ICREN 2018, Barcelona, Spanien; 04-25-2018 - 04-27-2018; in: "Practical Informations", Prem C (ed.); (2018), 67 - 68.