Benedetta Mennucci

Mennucci photo

Email: bene@dcci.unipi.it
Group Website: benedetta.dcci.unipi.it/

Associate Professor, Department of Chemistry, University of Pisa
Ph.D., Chemistry, University of Pisa

Contributions to Gaussian: Polarized Continuum Model (PCM) solvation methods

Research Interests

  • Theoretical study of molecular properties of systems in vacuo and in solution with elaboration of new theoretical models and computational algorithms to represent solute-solvent interactions.
  • Actual research work: - elaboration and implementation of computational models to treat complex solute-solvent systems (i.e. liquid crystals, ionic solutions)
  • Elaboration of efficient methods to calculate linear and nonlinear optical properties of molecular systems in vacuo and in condensed phases
  • Formulation of models which can take into account dynamical nonequilibrium conditions between solute and solvent molecules and their application to the computation of spectroscopic properties.

Selected Publications

B. Mennucci, R. Cammi, J. Tomasi. "Analytical Free Energy Second Derivatives with respect to Nuclear Coordinates: a Complete Formulation for Electrostatic Continuum Solvation Models," Journal of Chemical Physics, 110 (1999) 6858.

R. Cammi, B. Mennucci, J. Tomasi, "Nuclear Magnetic Shieldings in Solution: Gauge Invariant Atomic Orbital Calculation using the Polarizable Continuum Model,"Journal of Chemical Physics, 110 (1999) 7627.

R. Cammi, B. Mennucci, "The linear Response theory for the Polarizable Continuum Model," Journal of Chemical Physics, 110 (1999) 9677.

R. Cammi, B. Mennucci, J. Tomasi, "Second-order Moller-Plesset analytical derivatives for the Polarizable Continuum Model using the relaxed density approach," Journal of Physical Chemistry A, 103 (1999) 9100.

B. Mennucci, R. Cammi, J. Tomasi, "Excited States and Solvatochromic Shifts within a Nonequilibrium Solvation Approach: a New Formulation of the Integral Equation Method (IEF) at the SCF, CI and MCSCF level," Journal of Chemical Physics, 109 (1998) 2798.

J. Tomasi, B. Mennucci, SCRF: Continuum Quantum-Mechanical Solvation Methods. in Encyclopedia of Computational Chemistry, John Wiley & Sons, 1998; Vol. 4, pag. 2547.

R. Cammi, B. Mennucci, J. Tomasi, "Solvent effects on linear and nonlinear optical properties of Donor-Acceptor polyenes: investigation of electronic and vibrational components in terms of structure and charge distribution changes," Journal of American Chemical Society, 34 (1998) 8834.

 

Last update: 13 January 2010