Benedetta Mennucci

Associate Professor

Department of Chemistry

University of Pisa

 email: bene@dcci.unipi.it

address: Via Risorgimento 35,

          56126 Pisa, Italy

Fax +39 050 2219260

The main research interest focuses on the elaboration quantum-mechanical models to describe the effects of the environment (of different complexity) on molecular systems. This research has led to the formulation of a solvation continuum model, known as IEFPCM, which is  available in the official version of the Gaussian09 computational package. IEFPCM can treat a large variety of environments going from standard isotropic liquids to anisotropic dielectrics (i.e. liquid crystals, or polymeric materials), ionic solutions, different solvents with a contact surface, metal nanoparticles, etc.

In the years, IEFPCM has been successfully used to compute geometries and many molecular properties (it includes analytical derivatives of various order and nature), to study spectroscopic phenomena and reaction mechanisms of thermal and photochemical type.

More recently, IEFPCM has been extended to allow hybrid discrete/continuum description of the solvent and to describe dynamic processes. In particular, a new approach to include explicit time dependency in the environment response has been formulated allowing the study of the effects of complex environments in the relaxation of electronically excited states.

The last extension of IEFPCM is the study of environment effects on the excitation energy transfer (EET) process. This photophysical process is ubiquitous in nature, playing a key role in the light harvesting machinery of photosynthesis, where hundreds of special antennae molecules are used to collect light and transfer the absorbed energy towards reaction centers where charge separation occurs. The methodology based on IEFPCM captures the key features of the problem, such as an accurate calculation of excited states, the shape of molecules, and the response of the surrounding medium to charge and transition densities.