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
2020 - 2020

25 records

Publications in Scientific Journals

  1. F. Saiz, J. Carrete, R. Rurali:
    "Optimisation of the thermoelectric efficiency of zirconium trisulphide monolayers through unixial and biaxial strain";
    Nanoscale Advances, 2 (2020), 5352 - 5361.

  2. A. Roekeghem, J. Carrete, S. Curtarolo, N. Mingo:
    "High-throughput study of the static dielectri constant at high temperatures in oxide and fluoride cubic perovskites";
    Physical Review Materials, 4 (2020), 113804.

  3. Z. Meng, Z. Wu, J. Carrete, Z. Wang:
    "Twisted bilayer graphene as a linear nanoactuator";
    Physical Review B, 102 (2020), 155424.

  4. R. Gupta, B. Dongre, C. Bera, J. Carrete:
    "The effect of janus asymmetry on thermal transport in SnSSe";
    The Journal of Physical Chemistry C, 124 (2020), 17476 - 17484.

  5. F. Saiz, J. Carrete, R. Rurali:
    "Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles";
    Nanomaterials, 10 (2020), 704.

  6. V. Goméz-Gonzaléz, J. Otero-Mato, H. Montes-Campos, X. García-Andrade, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L. Gallego, L. Varela:
    "Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids";
    Journal of Molecular Liquids, 303 (2020), 112647.

  7. P. Kovacs, X. Zhu, J. Carrete, G.K.H. Madsen, Z. Wang:
    "Machine-learning prediction of infrared spectra of interstellar polycyclic aromatic hydrocarbons";
    Astrophysical Journal, 902 (2020), 2; 100.

  8. T. Jia, J. Carrete, Z. Feng, S. Guo, Y. Zhang, G.K.H. Madsen:
    "Localized dimers drive strong anharmonicity and low lattice thermal conductivity in ZnSe2";
    Physical Review B, 102 (2020), 125204.

  9. A. Cresti, J. Carrete, H. Okuno, T. Wang, G.K.H. Madsen, N. Mingo, P. Pochet:
    "Growth, charge and thermal transport of flowered graphene";
    Carbon, 161 (2020), 259 - 268.

  10. A. Kundu, J. Ma, J. Carrete, G.K.H. Madsen, W. Li:
    "Anomalously large lattice thermal conductivity in metallic tungsten carbide and its origin in the electronic structure";
    Materials Today Physics, 13 (2020), 100214.

  11. M. Arrigoni, G.K.H. Madsen:
    "A comparative first-principles investigation on the defect chemistry of TiO2 anatase";
    Journal of Chemical Physics, 152 (2020), 4; 044110.

  12. W. Fuhrmann, A. Sidorenko, J. Hänel, H. Winkler, A. Prokofiev, J. Rodriguez-Rivera, P. Blaha, Q. Si, S. Paschen:
    "Pristine quantum criticality in a Kondo semimetal";
    Condensed Matter Strongly Correlated Electrons, 2007 (2020), 09460v1; 16 pages.

  13. L. Lindenthal, T. Ruh, R. Rameshan, H. Summerer, A. Nenning, C. Herzig, S. Löffler, A. Limbeck, A.K. Opitz, P. Blaha, Ch. Rameshan:
    "Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles";
    Acta Crystallographica Section B, B76 (2020), 1055 - 1070.

    More information

  14. S. Alam, D. Banerjee, T. Bhattacharjee, P. Blaha, D. Kumar, A. Saha, M. Saha Sarka, S. Sarkar, S. Das:
    "Measurement of electric quadrupole moment in neutron rich 131,132I";
    European Physical Journal A, 56 (2020), 269.

    More information

  15. P. Borlido, J. Schmidt, A. Huran, F. Tran, M. Marquez, S. Botti:
    "Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning";
    npj Computational Materials, 6 (2020), 96.

    More information

  16. P. Borlido, J. Doumont, F. Tran, M. Marquez, S. Botti:
    "Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids";
    Journal of Chemical Theory and Computation, 16 (2020), 3620 - 3627.

    More information

  17. M. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. Elena, A. Garcia, V. García-Suárez, L. Genovese, W. Huhn, G. Huhs, S. Kokott, E. Kücükbenli, A. Larsen, A. Lazzaro, I. Lebedeva, L. Yingzhou, D. Lopéz-Duran, P. López-Tarifa, M. Lüders, M. Marquez, J. Minar, S. Mohr, A. Mostofi, A. O´Cais, M. Payne, T. Ruh, D. Smith, J. Soler, D. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent:
    "The CECAM electronic structure library and the modular software development paradigm";
    Journal of Chemical Physics, 153 (2020), 024117.

  18. F. Tran, G. Baudesson, J. Carrete, G.K.H. Madsen, P. Blaha, K. Schwarz, D.J. Singh:
    "Shortcomings of meta-GGA functionals when describing magnetism";
    Physical Review B, 102 (2020), 024407.

    More information

  19. X. Li, Verena Pramhaas, Ch. Rameshan, P. Blaha, G. Rupprechter:
    "Coverage-induced orientation change: CO on Ir(111) monitored by polarization-dependent sum frequency generation spectroscopy and density functional theory";
    Journal of Physical Chemistry C, 124 (2020), 18102 - 18111.

  20. L. Lindenthal, R. Rameshan, H. Summerer, T. Ruh, J. Popovic, A. Nenning, S. Löffler, A.K. Opitz, P. Blaha, Ch. Rameshan:
    "Modifying the Surface Structure of Perovskite-Based Catalysts by Nanoparticle Exsolution";
    Catalysts, 10 (2020), 268.

    More information

  21. K. Schwarz:
    "Book review of: Application-Driven Quantum and Statistical Physics. A Short Course for Future Scientists and Engineers. Volume 1: Foundations. Volume 2: Equilibrium; by Jean-Michel Gillet";
    Acta Crystallographica Section A, 76 (2020), 267.

  22. P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen, L. Marks:
    "WIEN2k: An APW+lo program for calculating the properties of solids";
    Journal of Chemical Physics, 152 (2020), 074101.

    More information

  23. A. Tröster, W. Schranz, S. Ehsan, K. Belbase, P. Blaha:
    "Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF3";
    Crystals, 10 (2020), 124.

    More information

  24. B. Dongre, J. Carrete, S. Wen, J. Ma, W. Li, N. Mingo, G.K.H. Madsen:
    "Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si";
    Journal of Materials Chemistry A, 8 (2020), 1273 - 1278.

    More information

  25. S. Khan, M. Vondracek, P. Blaha, K. Horakova, J. Minar, O. Sipr, V. Chab:
    "Local geometry around B atoms in B/Si(1 1 1) from polarized x-ray absorption spectroscopy";
    Journal of Physics: Condensed Matter, 32 (2020), 045901.

    More information