Gian Franco Tantardini


Full Professor of Physical Chemistry at DC UNIMI

Director of the Department of Chemistry

Expertise: theoretical chemistry and modelling

After the degree in Chemistry (1968, summa cum laude), he started his research activity in the field of the theoretical chemistry in the group of Prof. Massimo Simonetta , Institute of Physical Chemistry. University of Milan, and later (1970) at the CNR Centre for the Study of the Relationships between Structure and Chemical Reactivity. He became Associate Professor at the University of Milan (1987), and then Full Professor of Physical Chemistry (2000). He is Director of the Department of Chemistry (2012-present). At the University of Milan, he was member of the Administrative Council (2000-2006); Director of the Department of Physical Chemistry and Electrochemistry (2005-2011); member of the Commission for Scientific Research and Technological Transfer (CARSTT, 2007-2011); member of the Scientific Council of the Doctorate School in Chemical Science and Technology (2002-2011; Delegate in European Chemistry Thematic Network, (ECTN, 1998-2010);  Erasmus Coordinator for the Chemistry Courses (1997-2010). He is  member of the Executive Committee of the Interdisciplinary Centre for Nanostructured Materials and Interfaces (CIMaINa, 2007-present). He is Associate member of the C.N.R. Institute of Molecular Science and Technology (2002-present) nad former President of the Computational Chemistry Group of the Italian Chemical Society (2000-2003).

His scientific activity concerns  both the Theoretical and the Computational Chemistry. He started his research activity working for more than ten years in the field of the ab initio Valence Bond Theory. Then, he devoted his interest to the study of the interactions of atomic and molecular species in gas phase with catalytic metal surfaces by using ab initio (Hartree-Fock, post-HF, etc.) and  First Principles (DFT) methods, and the investigation of the dynamical features of chemical reactions by means of molecular dynamics simulations, both classical and quantum mechanical. Recent studies concern: (a) the structural properties (electronics, energetics, etc.) of graphene and nanographenes in the presence of atomic–size defects such as adsorbed atoms and carbon atom vacancies, with the help of DFT methods and correlated wavefunction techniques; (b) the recombination reactions involving hydrogen atoms on graphitic substrates with the help of classical, ab–initio classical and quantum molecular dynamics methods.

Teaching Activity

University of Milan:

Master in Chemical Sciences: Laboratory of Physical Chemistry IV (1988-1993); Physical Chemistry 1st Course (1994-2001) , Physical Chemistry B (2004-2010), Theoretical Chemistry (2004-2007), Chemometrics (2001-2002).

Bachelor in Chemistry: Quantum Chemistry (2007-present); Physical Chemistry III (2011-present).

University of Insubria:

Master in Chemical Sciences:  Laboratory of Physical Chemistry I (1991-2000).

Bachelor in Textile Chemistry: Physical Chemistry I 1999-2000).

Attività didattica

Università  di Milano: Esercitazioni di Chimica Fisica IV (1988-1993) e Chimica Fisica I (1994-2001), Laurea Quinquennale in Chimica; Chimica Fisica B  (2004-2010),  Chimica Teorica (2004-2007) e Chemometria (2001-2002), Laurea Magistrale in Scienze Chimiche,; Chimica Quantistica (dal 2007) e Chimica Fisica III (dal 2011), Laurea Triennale in Chimica.

Università dell’Insubria:  Esercitazioni di Chimica Fisica I (1991-2000), Laurea Quinquennale in Chimica, Università  dell’Insubria; Chimica Fisica I (1999-2000), Diploma in Chimica Tessile.


1). S. Achilli, G.F. Tantardini,  R. Martinazzo, Hydrogen-dimer lines and electron waveguides in graphene, Physical Chemistry Chemical Physics  16 (2014)

2). S. Casolo, G.F. Tantardini, R. Martinazzo, Insights into H-2 formation in space from ab initio molecular dynamics, Proceedings of the National Academy of Sciences 110 (2013)

3). M. Bonfanti, G.F. Tantardini, K.H. Hughes, R. Martinazzo, I. Burghardt, Compact MCTDH Wave Functions for High-Dimensional System-Bath Quantum Dynamics, Journal of  Physical Chemistry A 116 (2012) 11406

4). M. Casartelli, S. Casolo, G.F. Tantardini, R. Martinazzo, Spin coupling around a carbon atom vacancy in graphene, Physical Review B 88 (2013) 195424

5). T. Kondo, S. Casolo, T. Suzuki, T. Shikano, M. Sakurai, Y. Harada, M. Saito, M. Oshima, M.I. Trioni, G.F. Tantardini, J. Nakamura, Atomic-scale characterization of nitrogen-doped graphite: Effects of dopant nitrogen on the local electronic structure of the surrounding carbon atoms, Physical Review B 86 (2012) 035436

6). M. Bonfanti, S. Casolo, G.F. Tantardini, A. Ponti, R. Martinazzo, A few simple rules governing hydrogenation of graphene dots, Journal of Chemical Physics  135 (2011) 164701

7). S. Casolo, R. Martinazzo, G.F. Tantardini, Band Engineering in Graphene with Superlattices of Substitutional Defects, Journal of  Physical Chemistry C 115 (2011) 3250

8). M. Bonfanti, S. Casolo, G.F. Tantardini, R. Martinazzo, Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces, Physical Chemistry Chemical Physics 13 (2011) 16680

9). S. Casolo, E. Flage-Larsen, O.M. Løvvik, G.R. Darling, G.F. Tantardini,  Role of the self-interaction error in studying chemisorption on graphene from first-principles, Physical Review B  81  (2010) 205412

10). R. Martinazzo, S. Casolo, G.F. Tantardini, Symmetry-induced band-gap opening in graphene superlattices, Physical Review B  81 (2010) 245420

11). M. Ceotto, S. Atahan, S. Shim, G. F. Tantardini, A. Aspuru-Guzik, First-principles semiclassical initial value representation molecular dynamics, Physical Chemistry Chemical Physics 11 (2009) 3861

12). S. Casolo, R. Martinazzo,M. Bonfanti, G. F. Tantardini, Quantum Dynamics of the Eley-Rideal Hydrogen Formation Reaction on Graphite at Typical Interstellar Cloud Conditions, Journal of  Physical Chemistry A 113 (2009) 14545

13). Pino, R. Martinazzo, G.F. Tantardini, Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH2+ system, Physical Chemistry Chemical Physics 10 (2008) 5545