Benedetta Mennucci

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

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

Research Interests

  • Elaboration and implementation of QM/continuum models to describe the effects of the environment of different complexities on molecular systems.
  • QM simulation of response properties and spectroscopies of molecular systems in condensed phase, principally, the accurate description of the coupling between the response of the molecule to the external perturbation and the polarization of the environment.
  • Elaboration and implementation of QM/classical models to describe the effects of metal nanoparticles on the properties of nearby molecules, principally, the formation and relaxation of electronic excited states and the related spectroscopies.
  • Elaboration and implementation of QM methods to model Electronic Energy Transfer (EET) processes in (supra)molecular systems in condensed phase, principally, to combine an accurate description of the transfer process with a realistic modeling of the surrounding medium (either a solvent, or a protein).

Selected Publications

B. Mennucci, C. Curutchet, "The role of the environment in electronic energy transfer: a molecular modeling perspective", Phys. Chem. Chem. Phys. 13 (2011) 11538.

B. Mennucci, "Continuum Solvation Models: What Else Can We Learn from Them?" J. Phys. Chem. Lett. (Perspective), 1 (2010) 1666.

S. Vukovic, S. Corni, B. Mennucci, "Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model", J. Phys. Chem. C, 113 (2009) 121.

J. Tomasi, B. Mennucci, R. Cammi, "Quantum Mechanical Continuum Solvation Models", Chem. Rev. 105 (2005) 2999.

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

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

R. Cammi, B. Mennucci, "The linear Response theory for the Polarizable Continuum Model,"J. Chem. Phys.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," J. Phys. Chem. 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," J. Chem. Phys.109 (1998) 2798.

J. Tomasi, B. Mennucci, "SCRF: Continuum Quantum-Mechanical Solvation Method" in Encyclopedia of Computational Chemistry, Vol. 4, (John Wiley & Sons, 1998) 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," J. Am. Chem. Soc. 34 (1998) 8834.

E. Canc├Ęs, B. Mennucci, J. Tomasi, "A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics", J. Chem. Phys. 107 (1997) 3032.

Last update: 27 February 2014