
Prof. Dr. Alessio Gagliardi
Academic Career and Research Areas
Professor Gagliardi's research focuses on the development and application of numerical models to simulate nanostructured devices. His work is primarily dedicated to advancing next-generation solar cells (e.g. organic semiconductors based and perovskite solar cells), electrochemical systems (fuel cells and batteries), and organic semiconductor materials. His expertise spans multiple scales, from nanoscale methods (Density Functional Theory, Quantum Green Functions) to mesoscale approaches (Kinetic Monte Carlo) and macroscopic modeling (drift diffusion, continuum models). He also contributes to the development of TiberCAD and GDFTB software. Additionally, his research explores the integration of machine learning and deep learning in material science, particularly for multiscale modeling and bridging experiments with theoretical simulations.
Professor Gagliardi earned his engineering degree from the University of Rome Tor Vergata (Italy) and obtained his doctorate in physics from the University of Paderborn in 2007. He then pursued postdoctoral research at the Bremen Center for Computing Materials and in Rome before joining TUM as a Tenure Track Assistant Professor in 2014. Since 2020, he has served as an Associate Professor at TUM.
Key Publications (all publications)
H Michaels, M Rinderle, R Freitag, I Benesperi, T Edvinsson, R Socher, A Gagliardi, M Freitag: “Dye-sensitized solar cells under ambient light powering machine learning: towards autonomous smart sensors for the internet of things”. CHEMICAL SCIENCE. 2020; 11:2895-2906.
AbstractB 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. 2019; 58, 9596-9600.
AbstractM Rinderle, W Kaiser, A Mattoni, A Gagliardi: “Machine-Learned Charge Transfer Integrals for Multiscale Simulations in Organic Thin Films”. Journal of Physical Chemistry C. 2020; 124: 17733-17743.
AbstractM 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. 2020; 11: 1773-1780.
AbstractW 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. 2019; 10 (20): 6097-61041.
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