Research output per year
Research output per year
Personal profile
Research interests
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.
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 8 Decent Work and Economic Growth -
SDG 9 Industry, Innovation, and Infrastructure -
SDG 11 Sustainable Cities and Communities -
SDG 13 Climate Action -
SDG 15 Life on Land
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Collaborations and top research areas from the last five years
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A green solvent screening tool for emerging materials via uncertainty aware, transformer enhanced transfer learning
Kouroudis, I., Ternes, S., Gu, Z., Siddiqui, G. A., Ustinova, M., Lembo, A., Gagliardi, A. & Di Carlo, A., Dec 2026, In: Scientific Reports. 16, 1, 30092.Research output: Contribution to journal › Article › peer-review
Open Access -
Data-driven transfer learning across MOF-derived zirconia polymorphs
Gryc, D., Kouroudis, I., Banerjee, P., Petersen, E. E., Zhuang, Q., Mansour, M., Ali, A. B., Ettlinger, R. L., Gagliardi, A., Jinschek, J. & Hussain, M. Z., Dec 2026, In: npj Computational Materials. 12, 1, 252.Research output: Contribution to journal › Article › peer-review
Open Access -
Finite-Temperature Evolution of Frenkel Defects in Hybrid Perovskites: Healing and Lead-Methylammonium Antisite Pairs
Pensè Schone, J., Argiolas, S., Gagliardi, A., Siddiqui, G. A., Filippetti, A. & Mattoni, A., 22 Apr 2026, In: ACS Applied Materials and Interfaces. 18, 15, p. 22071-22080 10 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Multiscale Modeling of the RESET Sweep in a Single-Layer MoS2 Atomristor Using Density Functional Theory
Turfanda, A. & Gagliardi, A., 9 Jun 2026, In: ACS Omega. 11, 22, p. 33086-33103 18 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Synthesizer: Chemistry-Aware Machine Learning for Precision Control of Nanocrystal Growth
Henke, N. A., Luber, L., Kouroudis, I., Paul, J., Schuhbeck, A., Rescher, L. M., Lorenzen, T., Mayer, V., Müller-Caspary, K., Nickel, B., Gagliardi, A. & Urban, A. S., 16 Jan 2026, In: Advanced Materials. 38, 4, e09472.Research output: Contribution to journal › Article › peer-review
Open Access5 Scopus citations