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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
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";
    accepted for publication in 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.

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  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.

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  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.

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  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.

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  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.

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  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.

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  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.

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

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  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.

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  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.

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