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Simona Fantacci is Senior Research Scientist at the CNR Institute of Molecular Sciences and Technology, in Perugia, Italy. She is cofounder of the Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO) in Perugia. She received a Ph.D. in Theoretical Inorganic Chemistry from the University of Perugia in 1999 and was research associate at Princeton University (USA) in 2002–2003. Her research activity concerns the theoretical investigation of excited state properties of transition metal complexes by means of DFT and TDDFT methods, with focus on the linear and nonlinear optical properties of polypiridyl complexes of Ru(II) and Ir(III) employed in the fields of dye-sensitized solar cells, OLED devices and NLO materials. Recently, she has worked on the modeling of the photophysical properties and degradation processes of materials relevant to the Cultural Heritage.


Dr. Simona Fantacci
Università di Perugia,
Dipartimento di Chimica, Biologia e Biotecnologie
Via Elce di Sotto 8, 06123 Perugia, Italy

Phone: +39 075 585 5522

E-mail: simona [DOT] fantacci [AT] cnr [DOT] it

Selected publications:

  • "From Blue to Green: Fine-Tuning of Photoluminescence and Electrochemiluminescence in Bifunctional Organic Dyes" Rizzo, F; Polo, F., Bottaro, G.; Fantacci, S.; Antonello, S.; Armelao, L.; Quici, S.; Maran, F.; J. Am. Chem. Soc. 2017, 139, 2060–2069. (link)
  • "Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials" De Angelis, F.; Di Valentin, C.; Fantacci, S.; Vittadini, A.; Selloni, A.; Chem. Rev. 2014, 114, 9708–9753. (link)
  • "Computational Chemistry Meets Cultural Heritage: Challenges and Perspectives" Fantacci, S.; Amat, A.; Sgamelloti, A.; Acc. Chem. Res. 2010, 43, 802–813. (link)

Permanent Members

paola bn2

Paola Belanzoni
(Associate Professor)
University of Perugia

leonardo bn

Leonardo Belpassi
(Research Scientist)
National Research Council

olivia bn

Olivia Bizzarri
National Research Council

no bn

Stefano Crocchianti
(Research Scientist)
University of Perugia

Cruciani bn2

Gabriele Cruciani 
(Full Professor)
University of Perugia

filippo bn

Filippo De Angelis
(Senior Research Scientist)
National Research Council

noelia bn2

Noelia Faginas Lago
(Research Scientist)
University of Perugia

simona bn

Simona Fantacci
(Senior Research Scientist)
National Research Council

goracci bn

Laura Goracci
(Research Scientist)
University of Perugia

lagana bn2

Antonio Laganà
(Full Professor)

lombardi bn

Andrea Lombardi
(Research Scientist)
University of Perugia

edoardo bn2

Edoardo Mosconi
(Research Scientist)
National Research Council

nunzi bn

Francesca Nunzi
(Research Scientist)
University of Perugia

tarantelli bn2

Francesco Tarantelli
(Full Professor)
University of Perugia

sara bn2

Sara Tortorella
(Research Scientist)
Molecular Horizon

vitillaro bn

Giuseppe Vitillaro
(Senior Technologist)
National Research Council


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April 23, 2018 (3,15 pm)

Seminars, Dr. Sergei Manzhos
"Computational materials modelling and design for next generation solar cell & metal-ion battery technologies" flier

July 2 - 5, 2018

18th International Conference on Computational Science and Its Applications (ICCSA 2018).
Workshop: Theoretical and Computational Chemistry and its Applications (TCCA).
Paper submission deadline extended to March 15, 2018

3-29 Sept 2018

Intensive Course TCCM Master in Perugia, Italy.

30 Sept – 2 Oct 2018

4th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO-2018) in Lausanne, Switzerland.