Benedetta Mennucci

Mennucci photo

Email: benedetta.mennucci@unipi.it
Group Website: www.dcci.unipi.it/molecolab

Professor of Physical Chemistry, Department of Chemistry, University of Pisa
Member of the International Academy of Quantum Molecular Science
Senior Editor of the Journal of Physical Chemistry
Ph.D., Chemistry, University of Pisa

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

Research Interests

  • Development and application of QM/continuum models to describe the effects of the environment of different complexities on molecular systems.
  • Development and application of QM/classical models to describe the effects of plasmonic nanoparticles on the spectroscopic properties of nearby molecules.
  • Development and application of QM methods to model excitonic processes in supramolecular systems in condensed phase.
  • Development and application of polarizable QM/MM methods to describe energy transfer processes in natural light-harvesting proteins.

Selected Publications

F.Lipparini, L. Lagardère ,G. Scalmani, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. J. Frisch, B. Mennucci, "Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach", J. Phys. Chem. Lett. 5 (2014) 953.

S. Caprasecca, S. Jurinovich, L. Viani, C. Curutchet, B. Mennucci, "Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation", J. Chem. Theory Comput10 (2014) 1588.

S. Jurinovich, G. Pescitelli, L. Di Bari, B. Mennucci, "A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra", Phys. Chem. Chem. Phys16 (2014) 16407.

O. Andreussi, A. Biancardi, S. Corni, B. Mennucci, “Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling”, Nano Lett. 13 (2013) 4475.

F. Lipparini, B. Stamm, E. Cances, Y. Maday, B. Mennucci, “Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives”, J. Chem. Theory Comput. 9 (2013) 3637.

B. Mennucci, “Modeling environment effects on spectroscopies through QM/classical models”, Phys. Chem. Chem. Phys. 15 (2013) 6583.

C. Curutchet; V. Novoderezhkin, J. Kongsted, A. Muñoz-Losa, R. van Grondelle, G.D. Scholes, B. Mennucci, "Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation", J. Phys. Chem. B (2013) 117 4263.

B. Mennucci, "Polarizable Continuum Model", WIREs Comput. Mol. Sci., 2 (2012) 386.

S. Caprasecca, C. Curutchet, B. Mennucci, "Toward a unified modeling of environment and bridge-mediated contributions to electronic energy transfer: a fully polarizable QM/MM/PCM approach", J. Chem. Theor. Comput. 8 (2012) 4462.

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

C. Curutchet, J. Kongsted, A. Muñoz-Losa, H. Hossein-Nejad, G. D. Scholes, B. Mennucci, "Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein", J. Am. Chem. Soc. 133 (2011) 3078.

A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani, M. J. Frisch, "Practical computation of electronic excitation in solution: vertical excitation model", Chem. Sci. 2 (2011) 2143.

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.

G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, "Geometries and Properties of Excited States in the Gas Phase and in Solution. Theory and Application of a Time-Dependent DFT Polarizable Continuum Model", J. Chem. Phys. 124 (2006) 094107.

M. Caricato, B. Mennucci, J. Tomasi, F. Ingrosso, R. Cammi, S. Corni and G. Scalmani, "Formation and relaxation of excited states in solution: a new time dependent Polarizable Continuum Model based on Time-Dependent Density Functional theory", J. Chem. Phys. 124 (2006) 124520.

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

M.F. Iozzi, B. Mennucci, J. Tomasi, R. Cammi, "Excitation Energy Transfer (EET) between molecules in condensed matter: a novel application of the Polarizable Continuum Model (PCM)", J. Chem. Phys. 120 (2004) 7029.

B. Mennucci, "Hydrogen Bond versus Polar Effects: An Ab Initio Analysis on nπ∗Absorption Spectra and N Nuclear Shieldings of Diazines in Solution", J. Am. Chem. Soc. 124 (2002) 1506.

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. Cancès, 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: 29 August 2014