10 most important publications

1. H Michaels, M Rinderle, R Freitag, I Benesperi, T Edvinsson, R Socher, A Gagliardi, M Freitag; Dyesensitized solar cells under ambient light powering machine learning: towards autonomous smart sensors for the internet of things, CHEMICAL SCIENCE, 11, 2895-2906 (2020).

2. B Garlyyev, K Kratzl, M Rück, J Michalička, J Fichtner, J M. Macak, T Kratky, S Günther, M Cokoja, A Bandarenka, A Gagliardi, R. A. Fischer; How small: selecting the optimal size of Pt nanoparticles for enhanced oxygen electro-reduction mass activity, Angewandte Chemie, 58, 9596-9600 (2019).

3. M Rinderle, W Kaiser, A Mattoni, A Gagliardi; Machine-Learned Charge Transfer Integrals for Multiscale Simulations in Organic Thin Films, Journal of Physical Chemistry C, 124, 17733-17743 (2020).

4. M Rück, A Bandarenka, F Calle-Vallejo, A Gagliardi, Oxygen Reduction Reaction: Rapid Prediction of Mass Activity of Nanostructured Platinum Electrocatalysts, The journal of physical chemistry letters, 9 (15), 4463-4468 (2018).

5. M Rück, A Bandarenka, F Calle-Vallejo, A Gagliardi; Fast Identification of Optimal Pure Platinum Nanoparticle Shapes and Sizes for Efficient Oxygen Electroreduction, Nanoscale Advances 1 (8), 2901-2909 (2019).

6. M Rück, B Garlyyev, F Mayr, A S Bandarenka, A Gagliardi; Oxygen Reduction Activities of Strained Platinum Core–Shell Electrocatalysts Predicted by Machine Learning, Journal of physical chemistry letters, 11, 1773-1780 (2020).

7. W Kaiser, A Gagliardi; Kinetic Monte Carlo Study of the Role of the Energetic Disorder on the Open-Circuit Voltage in Polymer/Fullerene Solar Cells, Journal of physical chemistry letters, 10 (20), 6097-61041 (2019).

8. J Lederer, W Kaiser, A Mattoni, A Gagliardi, Machine Learning–Based Charge Transport Computation for Pentacene, Adv. Theory Simul., 180013 (2018).

9. Gagliardi A.; Abate A.; Mesoporous Electron Selective Contacts Enhance the Tolerance to Interfacial Ions Accumulation in Perovskite Solar Cells; ACS Energy Letters 12 1-20 2017).

10. Gagliardi A.; Auf der Maur M.; Gentilini D.; Di Fonzo F.; Abrusci A.; Snaith H.J.; Divitini G.; Ducati C.; Di Carlo A.; The real TiO2/HTM interface of solid-state dye solar cells: role of trapped states from a multiscale modelling perspective Nanoscale; Nanoscale 7 1136 (2015).