Theoretical and Computational Inorganic Chemistry (Prof. Francesco Tarantelli)

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Research Area: 

Theory and computational modelling in various fields including:

Fundamental processes and chemical mechanisms of dye-sensitized and organic solar cells. Spectroscopy, Photochemistry and non linear optical properties of complex systems and nanoscale devices, Relativistic quantum chemistry and 4-component DFT, Gold chemistry and gold-based homogeneous catalysis, Reaction mechanisms in organic, Bio-inorganic and organometallic chemistry, Molecular single and multiple ionization and electronic decay processes. Green’s function theory, Intermolecular interactions and weak charge transfer phenomena, Nanochemistry: carbon nanotubes and graphene nanoribbons, Atmospheric chemistry, Arts heritage chemistry and spectroscopy, Silicon chemistry in microelectronics, High-performance computing.



Francesco Tarantelli ( - Full Professor - COORDINATOR

Paola Belanzoni ( - Associate Professor

Francesca Nunzi    ( - Researcher


A. Sgamellotti (CNR-ISTM), F. De Angelis (ISTM-CNR, Perugia), S. Fantacci (ISTM-CNR, Perugia), G. Vitillaro (ISTM-CNR, Perugia), M. Pastore (ISTM-CNR, Perugia), A. Macchioni (Perugia), F. Pirani (Perugia), A. Cinti (Perugia), M. Rosi (Perugia), H.M. Quiney (Melbourne), L. Visscher (Amsterdam), J.H.D. Eland (Oxford), L.S. Cederbaum (Heidelberg), V. Averbukh (Imperial College), M. Grätzel (Lausanne), R. Car (Princeton), A. Selloni (Princeton), N. Berrah (WMU), E.J. Baerends (Amsterdam, Pohang), R. Ugo (Milan), N. Marzari (MIT), GF. Cerofolini (Milan), L. Avaldi (IMIP-CNR, Rome), N. Re (Chieti),  L. Storchi (Chieti), G. Giorgi (Perugia).

Research Projects: 



International Conference on Hybrid and Organic Photovoltaics 2015, Rome, Italy, 10-13 May 2015.

Italian Guests: 


Foreign Guests: 

Prof. Annabella Selloni (June 2016)

Ph.D. Students: 

Carlo Alberto Gaggioli - PhD Student  " Homogeneous gold catalysis: computationally unraveling the bond structure and reactivity"

Diego Cesario - PhD Student  "The chemical bond in weakly interacting systems: Analysis and perspectives from quantum mechanics calculations" 
Thesis Students: 
  • Diego Sorbello (LT) Relatori: Prof. P. Belanzoni e Dott. L. Belpassi "Studio teorico-computazionale del legame Au(III)-CO e dell'effetto legante in sistemi potenzialmente catalitici del tipo [LAu(III)-CO]" Discussione Tesi: Settembre 2017
  • Eros Radicchi (LM) "Solution chemistry of organohalide pervskites for photovoltaic applications"  Relatori: Dott. F. Nunzi and F. De Angelis Discussione Tesi: 27 Aprile 2017
  • Maria Letizia Merlini (LM) "Theoretical study of bio-inspired Mn(II) complexes with Catalase-like antioxidant activity" Relatore Prof. P. Belanzoni Discussione Tesi: 25 Febbraio 2016
  • Matteo De Santis (LM) " Bond-analysis techniques in the relativistic four-component framework: the chemical bond in coinage-metal cyanides"  Relatori: F. Tarantelli, S. Rampino. L. Belpassi Discussione Tesi: 25 Febbraio 2016
  • Lorenzo D' Amore (LM) "Anion Effect in Au(I)-catalyzed alkoxylation of alkynes" Discussione Tesi:  Settembre 2015  Relatore Prof. P. Belanzoni
  • Eros Radicchi (LT) 9/14-2/15 "Indagini teoriche sulle proprieta' strutturali ed elettroniche di nanoparticelle di TiO2 drogate con alluminio"  Relatore: F. Nunzi  Discussione Tesi: 19 Febbraio 2015
  • Leonardo Sian (LT) "Studio Sperimentale e Teorico del Meccanismo di Reazione di Idroalchilazione degli alchini catalizzata da complessi di oro(I)"    Relatore Prof. P. Belanzoni e Dott. G. Ciancaleoni AA 2013/14


Lecturers Mobility: 


Students Mobility: 


Contracts and Accords: 


Selected Publications: