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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.

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  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.

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  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.

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  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.

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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.