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My research activity focuses on the simulation and interpretation of X-Ray Photoelectron (XP) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra of molecules in gas phase and adsorbed on metal surfaces by employing Density Functional Theory (DFT) and its time-dependent generalization (TDDFT) in the linear response regime. Another research topic concerns the application of Machine Learning (ML) methods to efficiently predict NEXAFS spectra of gas phase molecules.
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- Written by: Emanuele Coccia
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- Written by: Emanuele Coccia
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My research activity focuses on the development of a computational scheme, based on the DFT-TP method, for simulating Time-Resolved NEXAFS spectra. The set-up of this procedure is now followed by its application on systems of interest in the optoelectronic field.
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Prof. Giovanna Fronzoni
Full Professor of Physical Chemistry
ORCID: 0000-0002-5722-2355
Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli studi di Trieste, via Giorgieri 1, 34127 Trieste.
Tel: +39 0405583948
email :
GF obtained the PhD in Chemistry in 1987 (Theoretical chemistry, thesis title “Quantum mechanic many-body studies of magnetic and optical properties by Equation of Motion method”) at the University of Trieste. 1987-1988 : research fellow at the Department of Chemical Sciences, University of Trieste. 1989 : fellowship of the CINECA computing centre. From 1990 Assistant professor, from 1998 Associate Professor and from 2020 Full professor of Physical Chemistry, University of Trieste.
Scientific Interests
The research activities mainly focused on the development and application of quantum-chemical approaches for the study of photoionization and photoabsorption processes in isolated molecules, adsorbates and clusters. The methodological developments concerned both highly correlated approaches (based on configuration interaction ansatz) to obtain accurate results for small and medium sized systems, and computationally less expensive methods, in particular DFT and TD-DFT approaches, to treat large systems.
Current research topics:
- core photoabsorption and photoemission spectroscopy of molecules and molecules adsorbed on surface by means of DFT and TDDFT computational approaches. The spectroscopic studies in the core region represent a very fruitful area of synergetic interplay between experiment and theory and close and continuous collaborations are active with the experimental teams of the GAPH (Gas Phase Photoemission) and the ALOISA (Advanced Line for Overlayer, Interface and Surface Analysis) beamlines at the Elettra Synchrotron Radiation Laboratory.
- theoretical investigation of optical properties of metal nanoclusters by means of TDDFT method, in collaboration with Prof. M. Stener, University of Trieste.
GF is co-author of about 135 papers in ISI international scientific journals.
5 Selected publications
1. Toffoli D.; Grazioli C.; Monti M.; Stener M.; Totani R.; Richter R.; Schio L.; Fronzoni G.; Cossaro A. “Revealing the electronic properties of the B-B bond: The bis-catecholato diboron molecule” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (2021) 23517.
2. Guarnaccio A.; Zhang T.; Grazioli. C.; Johansson F. O. L.; Coreno M.; de Simone M.; Fronzoni G.; Toffoli D.; Bernes E.; Puglia C. “PPT Isolated Molecule and Its Building Block Moieties Studied by C1s and O 1s Gas Phase X‑ray Photoelectron and Photoabsorption Spectroscopies” JOURNAL OF PHYSICAL CHEMISTRY. C, 124 (2020) 9774
3 M. Mendolicchio , A. Baiardi, G. Fronzoni , M. Stener , C. Grazioli, M. de Simone , V. Barone “C1s XPS of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: experiment and theory” THE JOURNAL OF CHEMICAL PHYSICS, 151 (2019) 124105.
4. D. Toffoli, M. Stredansky, Z. Feng, G. Balducci, S. Furlan, M. Stener, H. Ustunel, D. Cvetko, G. Kladnik, A. Morgante, A. Verdini, C. Dri, G. Comelli, G. Fronzoni, A. Cossaro, “Electronic properties of the boroxine–gold interface: evidence of ultra-fast charge delocalization”, Chemical Science, 8(5), 3789-3798, 2017.
5. Dri, C.; Fronzoni, G.; Balducci, G.; Furlan, S.; Stener, M.; Feng, Z.; Comelli, G.; Castellarin-Cudia, C.; Cvetko, D.; Kladnik, G.; Verdini, A.; Floreano, L.; Cossaro, A. “Chemistry of the Methylamine Termination at a Gold Surface: From Autorecognition to Condensation” JOURNAL OF PHYSICAL CHEMISTRY. C, NANOMATERIALS AND INTERFACES, 120 (2016) 6104-6115
Most recent academic appointments
2018 - to date : Member of the evaluation committee of CVR (Commissione Valutazione Ricerca) - Sector 03-Chemical Sciences, University of Trieste
September 2015 – January 2022 : Delegate of the Department of Chemical and Pharmaceutical Science for the teaching activities (Bachelor and Master degrees in Chemistry and Master Degree in Farmacy and in Pharmaceutical Chemistry and Technology)
2016 - to date : Member of the Scientific Committee, Collegio Universitario di Merito “L. Fonda" , University of Trieste
2012- 2015 Deputy Director of the Department of Chemical and Pharmaceutical Science, University of Trieste
2011 – 2016 Member of the teachers’ board, Ph.D. School on Nanotechnology, University of Trieste
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I obtained the PhD in Physics in 2005 at the University of Trieste. I worked as beamline scientist at the Elettra Synchrotron in the ALOISA beamline of CNR. Since 2020 I am associate professor at the Department of Chemical and Pharmaceutical Sciences, University of Trieste.
My research activity is dedicated to the study of assembly and recognition processes of small molecules on metal and semiconductor surfaces, as driven by the chemical properties of their functional groups. I am also interested in on-surface synthesis of 2D systems and to their characterization in terms of the interaction with the substrate, of the electronic structure and of the charge dynamics properties. I collaborate with the research group of the ALOISA beamline of the Elettra Synchrotron in Trieste, Italy. I coordinate the ANCHOR-SUNDYN laboratory at the Elettra Synchrotron in Trieste, in collaboration with PhD Martina Dell’Angela. ANCHOR-SUNDYN is an end-station of the Synchrotron, operative since 2013. It allows to perform X-Ray spectroscopy on in-situ grown systems, both with Synchrothron light and Laboratory photons sources. In addition, a laser resolved in the femtoseconds regime is installed to perform pump (laser) & probe (synchrotron) experiments, as well as two-photon photoemission spectroscopy.
I am co-author of about 120 publications in peer-reviewed Journals. My h-index is 33 (Scholar Google), my papers have more than 3500 citations.
Principal Investigator of ANCHOR project (2012-2017, FIRB MIUR, 683 KEuros, ref: RBFR10FQBL)
Investigator within DESCARTES project (2013-2016, PRIN MIUR, Coordinator prof. M. Casarin, University of Padova ref.:2010BNZ3F2)
Selected Publications
Costantini, R., Colazzo, L., Batini, L., Stredansky, M., Mohammed, M.S.G., Achilli, S., Floreano, L., Fratesi, G., De Oteyza, D.G., Cossaro, A., Chem. Commun., 56, 2833 (2020) Keto-enol tautomerization drives the self-assembly of leucoquinizarin on Au(111)
Feng, Z., Kladnik, G., Comelli, G., Dri, C., Cossaro, A., Nanoscale, 10, 2067 (2018) Growth of regular nanometric molecular arrays on a functional 2D template based on a chemical guest-host approach
Stredansky, M., Sala, A., Fontanot, T., Costantini, R., Africh, C., Comelli, G., Floreano, L., Morgante, A., Cossaro, A., Chem. Commun., 54, 3971 (2018) On-surface synthesis of a 2D boroxine framework: A route to a novel 2D material?
Toffoli, D., Stredansky, M., Feng, Z., Balducci, G., Furlan, S., Stener, M., Ustunel, H., Cvetko, D., Kladnik, G., Morgante, A., Verdini, A., Dri, C., Comelli, G., Fronzoni, G., Cossaro, A., Chem. Sci., 8, 3789 (2017) Electronic properties of the boroxine-gold interface: Evidence of ultra-fast charge delocalization
Kladnik, G., Puppin, M., Coreno, M., De Simone, M., Floreano, L., Verdini, A., Morgante, A., Cvetko, D., Cossaro, A., Nano Lett., 16, 1955 (2016) Ultrafast Charge Transfer Pathways Through A Prototype Amino-Carboxylic Molecular Junction
Cossaro, A., Puppin, M., Cvetko, D., Kladnik, G., Verdini, A., Coreno, M., De Simone, M., Floreano, L., Morgante, A., J. Phys. Chem. Lett., 2, 3124 (2011) Tailoring SAM-on-SAM formation
Cossaro, A., Mazzarello, R., Rousseau, R., Casalis, L., Verdini, A., Kohlmeyer, A., Floreano, L., Scandolo, S., Morgante, A., Klein, M.L., Scoles, G., Science, 321, 943 (2008) X-ray diffraction and computation yield the structure of alkanethiols on gold(111)
