Simona Fantacci

Researcher Executive


Simona Fantacci has been working, since her PhD, in the field of theoretical and computational inorganic chemistry by employing DFT and TDDFT methods. She has published 104 peer review papers (including some in Angewandte Chemie, Chemical Reviews, Accounts of Chemical Research, Journal of American Chemical Society), with a total number of citations of 8718, and an h-index of 41 (source, Web of Science, 31/01/2020). She has a consolidated expertise in the modeling of organometallic and organic dyes for Dye-Sensitized Solar cells, with special focus on the interaction of dyes with TiO2 and on the characterization of the related hybrid interfaces, Figure 1. She has investigated the optical properties of organometallic complexes for OLED and NLO applications. In the last years she has moved to the modelling of cultural heritage materials with the aim to direct her unique expertise to the comprehension of dyestuff structure-properties relationships and the chemical-physical processes underlying the degradation, Figure 2.


“Efficient Structures and Processes for Reliable Perovskite Solar Modules” – / H2020-LCE-2017-RES-RIA- ESPResSo – Dr. Tom Aernouts – participant – 2018-2021.
“Computationally-Based Imaging of Structure in Materials”– Grant PIRE (National Science Foundation’s Partnerships for International Research and Education) Number 1743748 CuBISM – Dr. Kenneth Shull (Northwestern University)– International collaborator co-supervising a joint PhD Student together with Northwestern University – 2017-2022.

“Meso-superstructured Hybrid Solar Cells” – FP7-NMP-604032-MESO – Dr. Henry Snaith– participant– 2013-2016.
“Dispositivi Solari a Coloranti di Nuova Generazione: Sensibilizzatori e Conduttori Nano-Ingegnerizzati” –DSSCX PRIN 2010-2011  n. 20104XET32 – Dr. Carlo Alberto Bignozzi – CNR unit coordinator – 2013-2016.
“Sustainable novel flexible organic watts efficiently reliable” FP7-ICT-2010-287594 SUNFLOWER –Dr. Giovanni Nisato – participant –2010-2014.
“Efficient Solar Cells based on Organic and hybrid Technology” –FP7 - ENERGY - 2010 project 261920 ESCORT – Dr. Filippo De Angelis –participant – 2010-2014.
“Sensitizer Activated Nanostructured Solar Cells” – FP7 - NMP - 2009 project 246124 SANS –Dr. Henry Snaith – participant – 2009-2013.
“Progettazione e sviluppo di nuovi componenti per celle solari a semiconduttori sensibilizzati ad alta efficienza.” PRIN-2008 – Dr. Carlo Alberto Bignozzi –CNR Unit coordinator – 2010-2012.


Computational Modelling, Excited States, Optical Properties, Organometallic complexes, Dye-sensitized Solar Cells (DSCs), Pigment Degradation.


DFT Methods, TDDFT methods, Simulation of UV-Vis spectra, NLO properties, Characterization of heterogeneous interfaces, Reaction pathways.



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