Milica Todorović
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Deep learning spectroscopy: Neural networks for molecular excitation spectra
K Ghosh, A Stuke, M Todorović, PB Jørgensen, MN Schmidt, A Vehtari, ...
Advanced science 6 (9), 1801367, 2019
842019
Submolecular imaging by noncontact atomic force microscopy with an oxygen atom rigidly connected to a metallic probe
H Mönig, DR Hermoso, O Díaz Arado, M Todorović, A Timmer, ...
ACS nano 10 (1), 1201-1209, 2016
612016
Pseudo-atomic orbitals as basis sets for the O (N) DFT code CONQUEST
AS Torralba, M Todorović, V Brázdová, R Choudhury, T Miyazaki, ...
Journal of Physics: Condensed Matter 20 (29), 294206, 2008
502008
Bayesian inference of atomistic structure in functional materials
M Todorović, MU Gutmann, J Corander, P Rinke
npj Computational Materials 5 (1), 35, 2019
492019
Efficient Bayesian Inference of Atomistic Structure in Complex Functional Materials
M Todorović, MU Gutmann, J Corander, P Rinke
arXiv preprint arXiv:1708.09274, 2017
49*2017
Atomic species identification at the (101) anatase surface by simultaneous scanning tunnelling and atomic force microscopy
O Stetsovych, M Todorović, TK Shimizu, C Moreno, JW Ryan, CP León, ...
Nature communications 6 (1), 1-9, 2015
462015
Understanding Scanning Tunneling Microscopy Contrast Mechanisms on Metal Oxides: A Case Study
H Mönig, M Todorovic, MZ Baykara, TC Schwendemann, L Rodrigo, ...
ACS nano 7 (11), 10233-10244, 2013
422013
Atom-specific forces and defect identification on surface-oxidized Cu (100) with combined 3D-AFM and STM measurements
MZ Baykara, M Todorović, H Mönig, TC Schwendemann, Ö Ünverdi, ...
Physical Review B 87 (15), 155414, 2013
352013
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
A Stuke, M Todorović, M Rupp, C Kunkel, K Ghosh, L Himanen, P Rinke
The Journal of chemical physics 150 (20), 204121, 2019
222019
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
A Stuke, C Kunkel, D Golze, M Todorović, JT Margraf, K Reuter, P Rinke, ...
Scientific data 7 (1), 1-11, 2020
142020
Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search
AT Egger, L Hörmann, A Jeindl, M Scherbela, V Obersteiner, M Todorović, ...
Advanced Science 7 (15), 2000992, 2020
102020
Density-functional theory study of gramicidin A ion channel geometry and electronic properties
M Todorović, DR Bowler, MJ Gillan, T Miyazaki
Journal of The Royal Society Interface 10 (89), 20130547, 2013
102013
Diffusion of a polaron in dangling bond wires on Si (001)
M Todorovic, AJ Fisher, DR Bowler
Journal of Physics: Condensed Matter 14 (49), L749, 2002
102002
Substitutional carbon doping of free-standing and Ru-supported BN sheets: a first-principles study
N Berseneva, HP Komsa, V Vierimaa, T Björkman, Z Fan, A Harju, ...
Journal of Physics: Condensed Matter 29 (41), 415301, 2017
82017
Simultaneous measurement of multiple independent atomic-scale interactions using scanning probe microscopy: data interpretation and the effect of cross-talk
MZ Baykara, M Todorović, H Mönig, TC Schwendemann, L Rodrigo, ...
The Journal of Physical Chemistry C 119 (12), 6670-6677, 2015
82015
Detecting stable adsorbates of (1S)-camphor on Cu (111) with Bayesian optimization
J Järvi, M Todorović, P Rinke
arXiv preprint arXiv:2002.05598, 2020
62020
Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers
LK Scarbath-Evers, M Todorović, D Golze, R Hammer, W Widdra, ...
Physical Review Materials 3 (1), 011601, 2019
42019
Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization
A Stuke, P Rinke, M Todorović
arXiv preprint arXiv:2004.00675, 2020
32020
First principles calculations on the clean and defective (101) anatase surface and upon hydrogen and H2Pc adsorption: the influence of electronic exchange and correlation and …
MR Martínez Casado, G Mallia, N Harrison, R Perez
Frontiers in Chemistry 7, 220, 2019
3*2019
Pentacene/TiO2 Anatase Hybrid Interface Study by Scanning Probe Microscopy and First Principles Calculations
M Todorović, O Stetsovych, C Moreno, TK Shimizu, O Custance, R Pérez
ACS applied materials & interfaces 10 (40), 34718-34726, 2018
32018
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