Theoretical and Computational Inorganic Chemistry (Prof. Francesco Tarantelli)

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), M. Bickelhaupt (Amsterdam), 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: 
  • Matteo De Santis - PhD Student "New computational strategies in the Dirac-Kohn-Sham framework: prediction of optical properties in the strong spin-orbit coupling regime and strong fields" Supervisors: Prof. F. Tarantelli and L. Belpassi
  • Eros Radicchi - PhD Student "Lead halide perovskites for photovoltaics: theory, modeling and experiments" Supervisors: Dott. F. De Angelis and F. Nunzi
  • Diego Cesario - PhD Student  "The chemical bond in weakly interacting systems: Analysis and perspectives from quantum mechanics calculations"  Supervisors: Prof. F. Tarantelli, Dott. F. Nunzi, Prof. M. Bickelhaupt, Prof. C. Fonseca Guerra
  • Carlo Alberto Gaggioli - PhD Student  " Homogeneous gold catalysis: computationally unraveling the bond structure and reactivity"
Thesis Students: 
  • Giacomo Pannacci (LT): Supervisors: Prof. F. Pirani and F. Nunzi
  • Costanza Borghesi (LT): Supervisors: Dott. F. Nunzi and Dott. L. Belpassi
  • Pau Ferri Vicedo (LM): Supervisor: P. Belanzoni and R. Havenith  "The gold(III)-catalysed hydration of alkynes: a computational approach to the reaction mechanism" Thesis Dissertation: July 2018
  • Damiano Ricciarelli (LM): Supervisor: P. Belanzoni and Prof. J. N. Harvey "Theoretical study of prototypical spin-forbidden reactions catalysed by Mn-Oxo Porphyrin complexes" Thesis Dissertation: July 2018
  • 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: 
  • Pau Ferri Vicedo (LM): Prof. R. Havenith (Groningen) March-June 2018 TCCM program
  • Damiano Ricciarelli (LM): Prof. J. N. Harvey, KU Leuven March-June 2018 TCCM program
  • Diego Cesario (PhD Student): Prof. C. Fonseca Guerra, Vrije University, Amsterdam November 2017- April 2018
Contracts and Accords: 


Selected Publications: