Milica Todorovic

Research Fellow

Research outputs

  1. 2020
  2. Published

    Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

    Stuke, A., Kunkel, C., Golze, D., Todorović, M., Margraf, J. T., Reuter, K., Rinke, P. & Oberhofer, H., 1 Dec 2020, In : Scientific Data. 7, 1, 11 p., 58.

    Research output: Contribution to journalArticleScientificpeer-review

  3. 2019
  4. Published

    Chemical diversity in molecular orbital energy predictions with kernel ridge regression

    Stuke, A., Todorović, M., Rupp, M., Kunkel, C., Ghosh, K., Himanen, L. & Rinke, P., 28 May 2019, In : Journal of Chemical Physics. 150, 20, p. 1-13 204121.

    Research output: Contribution to journalArticleScientificpeer-review

  5. Published

    Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

    Ghosh, K., Stuke, A., Todorović, M., Jørgensen, P. B., Schmidt, M. N., Vehtari, A. & Rinke, P., 3 May 2019, In : Advanced Science. 6, 9, p. 1-7 7 p., 1801367.

    Research output: Contribution to journalArticleScientificpeer-review

  6. Published

    Bayesian inference of atomistic structure in functional materials

    Todorović, M., Gutmann, M. U., Corander, J. & Rinke, P., 18 Mar 2019, In : npj Computational Materials. 5, 1, p. 1-7 7 p., 35.

    Research output: Contribution to journalArticleScientificpeer-review

  7. Published

    Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers

    Scarbath-Evers, L. K., Todorović, M., Golze, D., Hammer, R., Widdra, W., Sebastiani, D. & Rinke, P., 17 Jan 2019, In : Physical Review Materials. 3, 1, p. 1-6 011601.

    Research output: Contribution to journalArticleScientificpeer-review

  8. Published

    First principles calculations on the stoichiometric and defective (101) anatase surface and upon hydrogen and H2Pc adsorption: The influence of electronic exchange and correlation and of basis set approximations

    Martínez-Casado, R., Todorović, M., Mallia, G., Harrison, N. M. & Pérez, R., 1 Jan 2019, In : Frontiers in Chemistry. 7, MAR, p. 1-12 220.

    Research output: Contribution to journalArticleScientificpeer-review

  9. 2018
  10. Published

    Pentacene/TiO2 Anatase Hybrid Interface Study by Scanning Probe Microscopy and First Principles Calculations

    Todorović, M., Stetsovych, O., Moreno, C., Shimizu, T. K., Custance, O. & Pérez, R., 5 Sep 2018, In : ACS Applied Materials and Interfaces. 10, p. 34718–34726 40.

    Research output: Contribution to journalArticleScientificpeer-review

  11. 2017
  12. Published

    Substitutional carbon doping of free-standing and Ru-supported BN sheets: A first-principles study

    Berseneva, N., Komsa, H. P., Vierimaa, V., Björkman, T., Fan, Z., Harju, A., Todorović, M., Krasheninnikov, A. V. & Nieminen, R. M., 4 Sep 2017, In : Journal of Physics Condensed Matter. 29, 41, p. 1-8 415301.

    Research output: Contribution to journalArticleScientificpeer-review

ID: 102797