Simulations of excited state dynamics in molecular and extended systems

Maurizio Persico and Giovanni Granucci

Dipartimento di Chimica e Chimica Industriale Universita` di Pisa v. Risorgimento 35 I-56126 PISA (ITALY)
Tel 0039-050-2219243 fax 0039-050-2219260

Website: http:\\

Research interests

Maurizio Persico's research is devoted mainly to the theoretical study of photochemical and photophysical phenomena. He's the author of more than 100 scientific papers. His activity has essentially two aspects.

1) Development of original methods and techniques in different fields of the theoretical chemistry: electronic correlation and basis sets; nonadiabatic couplings; quasi-diabatic electronic states; classical, semiclassical and quantum mechanical molecular dynamics. Recently, his research group has developed a semiclassical method for direct excited state dynamics simulations, based on semiempirical wavefunctions. The QM/MM variant of the method is apt to treat condensed phase and supramolecular systems.

2) Applications to chemical problems: predissociation of diatomic and triatomic molecules; photodissociation and photoisomerization reaction mechanisms; collisional ptom-atom and atom-diatom processes; infrared multiphoton absorption; Above Threshold Dissociation and related phenomena. Recently, the focus has been on atmospheric chemistry, on supramolecular photochemistry, and on the simulation of multiphoton processes.

Relevant publications

Direct semiclassical simulation of photochemical processes with semiempirical wavefunctions
G. Granucci, M. Persico, A. Toniolo, J. Chem. Phys. 114, 10608-14 (2001)

Semiclassical simulation of photochemical reactions in condensed phase
M. Persico, G. Granucci, S. Inglese, T. Laino, A. Toniolo, J. Mol. Struct. THEOCHEM 621, 119-126 (2003)

QM/MM connection atoms for the multistate treatment of organic and biological molecules.
A. Toniolo, C. Ciminelli, G. Granucci, T. Laino, M. Persico, Theoret. Chem. Acc. 93, 270-279 (2004)

The photoisomerization mechanism of azobenzene: a semiclassical simulation of nonadiabatic dynamics
C. Ciminelli, G. Granucci, M. Persico, Chem. Eur. J., in press

COST P9 Workings group(s) of interest: