Rocco Martinazzo

Assistant Professor of Physical Chemistry at DC UNIMI

Expertise: theoretical modelling of structure and dynamics at surfaces

Rocco Martinazzo works as an Assistant Professor at Università  degli Studi di Milano, Milan, Italy where he received a Ph.D. degree in 2002 (“Dissertation thesis: “The LiH2+ system: interaction forces and quantum dynamics”) and served his postdoctoral fellowship in the period from 2002 to 2004. He conducts his research activity in theoretical chemistry/chemical physics, with focus on molecular processes in simple and complex media, dissipative and decoherent dynamics, quantum transport, electronic structure, and electron transport in carbon-based nanoscale systems. He masters density functional theory and correlated wavefunction methods, classical, ab-initio classical and grid-based, wavepacket quantum dynamical methods, non-equilibrium Green’s function approaches to open systems and multiconfiguration time-dependent Hartree methods for large scale quantum problems. He is futher active in developing novel approaches to challenging problems such as excited electronic states, atomic/molecular scattering with long-range potentials, scattering dynamics at cold collision energies, decoherence and quantum dissipation.

He collaborates with a number of research groups in Germany, France, United Kingdom and Denmark and  serves as a referee for international journals with high impact factors (among these: Nature Communications, Physical Review Letters, ACS Nano and Journal of Physical Chemistry Letters), for national funding agengies (French Research Agency, Hong Kong Research Grants Council) and for High-Performance Computing Centers (at CINECA, for ISCRA and LISA initiatives).

He published 47 research articles on peer-reviewed international journals and 10 chapters in books of world-renowned publishers (among these Springer Verlag, World Scientific and CRC), scoring 784 overall citations and a Hirsch index of 18 (Web of ScienceTM, Sept. 2014). He regularly presents his scientific results at international conferences, both as contributed and as invited speaker, and in invited seminars in chemistry, physics, astronomy and math departments and institutes.

He currently teaches Theoretical Chemistry for the Bachelor and the Master Degree in Chemistry, and regularly supervises post-doctoral researchers and PhD, master and Bachelor students. He recently obtained an invited short-term professorship through the french “NEXT” initiative, which he spent at the Université Paul Sabatier in Toulouse (May, 2013). As young investigator, he was awarded with a silver medal at the XXIVth International Chemistry Olympyads, held at Pittsburg (US) on July, 11-20, 1992.

Among technical skills he has a solid background in Fortran programming and in the use and administration of Linux-based workstations and clusters.



1) S. Achilli, G. F. Tantardini, Hydrogen-dimer lines and electron waveguides in graphene, Physical Chemistry Chemical Physics 16 (2014) 17610

2) M. Casartelli, S. Casolo, G. F. Tantardini and R. Martinazzo, Structure and stability of hydrogenated carbon atom vacancies in graphene, Carbon 77 (2014) 165

3). S. Casolo, G. F. Tantardini and R. Martinazzo, Insights into H2 formation in space from ab initio molecular dynamics, Proceedings of the National Academy of Sciences of the United States of America, 110 (2013) 6674.

4). H. Tamura, R. Martinazzo, M. Ruckenbauer, and I. Burghardt, Quantum dynamics of ultrafast charge transfer at a polymer–fullerene interface, Journal of Chemical Physics, 137 (2012) 22A540

5). F. Sterpone, R. Martinazzo, A. N. Panda and I. Burghardt, Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV-Type Systems, Z. Phys. Chem. 225 (2011) 441

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

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

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

9). S. Casolo, O. M. Lovvik, R. Martinazzo and G. F. Tantardini, Understanding adsorption of hydrogen atoms on graphene, Journal of Chemical Physics, 130 (2009) 054704.

10). M. Bonfanti, R. Martinazzo, G. F. Tantardini and A. Ponti, Physisorption and Diffusion of Hydrogen Atoms on Graphite from Correlated Calculations on the H–Coronene Model System, Journal of Physical Chemistry C, 111 (2007) 5825