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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2019 - 2019

6 records


Publications in Scientific Journals


  1. J. Zdenek, F. Kraushofer, M. Bichler, J. Balajka, J. Hulva, J. Pavelec, I. Sokolovic, M. Müllner, M. Setvin, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
    "Partially Dissociated Water Dimers at the Water−Hematite Interface";
    ACS Energy Letters, 4 (2019), 390 - 396.

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  2. L. Felgitsch, M. Bichler, J. Burkart, B. Fiala, T. Häusler, R. Hitzenberger, H. Grothe:
    "Heterogeneous Freezing of Liquid Suspensions Including Juices and Extracts from Berries and Leaves from Perennial Plants";
    Atmosphere, 10 (1) (2019), 37; 1 - 22.

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  3. B. Traore, G. Bouder, W. Lafargue-Dit-Hauret, X. Rocquefelte, C. Katan, F. Tran, M. Kepenekian:
    "Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential";
    Physical Review B, 99 (2019), 035139.

  4. M. Bagheri, P. Blaha:
    "DFT calculations of energy dependent XPS valence band spectra";
    Journal of Electron Spectroscopy and Related Phenomena, 230 (2019), 1 - 9.

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  5. M. Arrigoni, G.K.H. Madsen:
    "Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of AlAs and BAs";
    Computational Materials Science, 156 (2019), 354 - 356.

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Talks and Poster Presentations (with Proceedings-Entry)


  1. L. Lindenthal, J. Popovic, J. Raschhofer, T. Ruh, R. Rameshan, A. Nenning, A.K. Opitz, Ch. Rameshan:
    "Enhancing Catalytic Activity by Electrochemically driven Metal Nanoparticle Exsolution - Controlling the Catalyst Surface Structure in Real Time";
    Talk: Operando Surface Catalysis Meeting, Oslo; 01-29-2019 - 02-01-2019; in: "Operando Surface Catalysis Meeting", (2019), 35 pages.