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
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2021 - 2021

10 records


Publications in Scientific Journals


  1. L. Kalantari, F. Tran, P. Blaha:
    "Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems";
    Physical Review B, 104 (2021), 155127.

    More information

  2. F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M. Marquez, A. Patra, S. Jana, P. Samal:
    "Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals";
    Journal of Chemical Physics, 155 (2021), 104103.

    More information

  3. J. Lizion, A. Piarristeguy, R. Laskowski, P. Blaha, R. Escalier, M. Menetrier, A. Pradel, G. Silly:
    "125Te NMR for structural investigations in phase change materials: Optimization of experimental conditions coupled to NMR shift prediction";
    Solid State Nuclear Magnetic Resonance, 115 (2021), 101751.

    More information

  4. E. Al-Sayed, S. Nandan, E. Tanuhadi, G. Giester, M. Arrigoni, G.K.H. Madsen, A. Cherevan, D. Eder, A. Rompel:
    "Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts";
    ChemSusChem, 14 (2021), 12; 2529 - 2536.

  5. A. Patra, S. Jana, F. Tran, L. Kalantari, J. Doumont, P. Blaha:
    "Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals";
    Journal of Physical Chemistry C, 125 (2021), 11206 - 11215.

    More information

  6. W. Fuhrman, A. Sidorenko, J. Hänel, H. Winkler, A. Prokofiev, J. Rodriguez-Rivera, Y. Qiu, P. Blaha, Q. Si, C. Broholm, S. Paschen:
    "Pristine quantum criticality in a Kondo semimetal";
    Science Advances, 7 (2021), eabf9134.

    More information

  7. S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha, A. Tröster:
    "First-principles self-consistent phonon approach to the study of the vibrational propertiesand structural phase transition of BaTiO3";
    Physical Review B, 103 (2021), 094108.

    More information

  8. F. Murphy-Armando, M. Brehm, P. Steindl, M. Lusk, T. Fromherz, K. Schwarz, P. Blaha:
    "Light emission from direct band gap germanium containing split-interstitial defects";
    Physical Review B, 103 (2021), 085310.

    More information

  9. Sami Dzsaber, X. Yan, M. Taupin, Gaku Eguchi, A. Prokofiev, T. Shiroka, P. Blaha, O. Rubel, S. Grefe, H. Lai, Q. Si, S. Paschen:
    "Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal";
    PNAS - Proceedings of the National Academy of Sciences of the United States of America, 118 (2021), e2013386118.

    More information

  10. O. Rubel, F. Tran, X. Rocquefelte, P. Blaha:
    "Perturbation approach to ab initio effective mass calculations";
    Computer Physics Communications, 261 (2021), 107648.

    More information