2001-2004

2004

  1. 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.
  2. R. Cammi, B. Mennucci, C. Pomelli, C. Cappelli, S. Corni, L. Frediani, G. W. Trucks, M. J. Frisch, MP2 second derivatives for the Polarizable Contin- uum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene, Theor. Chem. Acc., 111 (2004) 66.
  3. S. J. Mo, T. Vreven, B. Mennucci, K. Morokuma, J. Tomasi, Theoretical study of the SN2 reaction of Cl−(H2O) + CH3Cl using the ONIOM-PCM method, Theor. Chem. Acc., 111 (2004) 154.
  4. R. Klein, B. Mennucci, J. Tomasi, Ab Initio Calculation of 17O-NMR Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen Bond Geometry and Cooperativity, J. Phys. Chem. A , 108 (2004) 5851.
  5. D. E. Nanu, B. Mennucci, T. W. de Loos, Predicting infinite dilution activity coefficients with the group contribution solvation model: an extension of its applicability to aqueous systems, Fluid Phase Eq., 221 (2004) 127.
  6. M. Caricato, B. Mennucci, J. Tomasi, Solvent effects on Electronic Spectra: an extension of the Polarizable Continuum Model to the ZINDO method, J. Phys. Chem. A, 108 (2004) 6248.
  7. L. Frediani, B. Mennucci, R. Cammi, A quantum-mechanical continuum solvation study of the polarizability of halides at the water/air interface, J. Phys. Chem. B, 108 (2004) 13796.
  8. O. Andreussi, S. Corni, B. Mennucci, J. Tomasi, Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape, J. Chem. Phys., 121 (2004) 10190.
  9. C. O. da Silva, B. Mennucci, T. Vreven, Density Functional Study of the Optical Rotation of Glucose in Aqueous Solution, J. Org. Chem. 69 (2004) 8161.
  10. B. Mennucci, J. Tomasi and R. Cammi, Excitonic splitting in polymeric materials: a quantum-mechanical model including interchain interactions and dielectric effects, Phys. Rev. B 70 (2004) 205212.
  11. K. Ruud, B. Mennucci, R. Cammi, L. Frediani, The calculation of excited-state polarizabilities of solvated molecules, Special issue, ”Computational aspects of electric polarizability calculations: Atoms, molecules and clusters”, G. Maroulis (ed.), book edition of J. Comp. Meth. Sc. Eng., IOS press, 4 (2004) 381.

2003

  1. J. Tomasi, B. Mennucci, R. Cammi Molecules in solution in ’Handbook of Molecular Physics and Quantum Chemistry’, R. McWeeny, S. Wilson (Ed.), J. Wiley, Chichester, England, 2003; vol.3 pag.299.
  2. K. Ruud, L. Frediani, R. Cammi, B. Mennucci, Solvent Effects on the Indirect Spin-Spin Coupling Constants of Benzene: The DFT-PCM Approach, Int. J. Mol. Sci., 4 (2003) 119.
  3. B. Mennucci, R. Cammi, Ab-initio model to predict NMR shielding tensors for solutes in liquid crystals, Int. J. Quantum Chem., 93 (2003) 121.
  4. C. Cappelli, A. Rizzo, B. Mennucci, J. Tomasi, R. Cammi, G. L. J. A. Rikken, R. Mathevet, C. Rizzo, The Cotton–Mouton effect of furan and its homologue in the gas phase, for the pure liquids and in solution, J. Chem. Phys., 118 (2003) 10712.
  5. J. Tomasi, B. Mennucci, P. Laug, The modeling and simulation of the liquid phase, in ”Computational chemistry”,special volume (C. Lebris, Guest Ed.) of ’Handbook of numerical analysis’, Elsevier, Amsterdam (2003); Vol. X, pp.271- 323.
  6. C. O. da Silva, B. Mennucci, T. Vreven, Combining Micro-solvation and Polar- izable Continuum Studies: New Insights in the Rotation Mechanism of Amides in Water, J. Phys. Chem. A, 107 (2003) 6630.
  7. F. Ingrosso, B. Mennucci, J. Tomasi, Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation; Time dependent Stokes shift of coumarin C153 in polar solvents, J. Mol. Liq., 108 (2003) 21.
  8. R. Cammi, L. Frediani, B. Mennucci, K. Ruud, MCSCF linear response for the Polarizable Continuum Model: Theory and application to ground and excited state polarizabilities of para-nitroaniline in solution, J. Chem. Phys. 119 (2003) 5818.
  9. R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: the effect of the macroscopic nonlinear polarization at the output frequency, J. Mol. Struct. (THEOCHEM), 633 (2003) 209.
  10. R. Cammi, B. Mennucci, J. Tomasi, Computational modelling of the solvent effects on molecular properties: an overview of the Polarizable Continuum Model (PCM) approach, in ’Computational Chemistry: Reviews of Current Trends’, J. Leszczynski (ed.), World Scientific Publishing Co.; Vol. 8, 2003; pp. 1-79.
  11. R. Cammi, B. Mennucci, J. Tomasi, On the calculation of nonlinear optical macroscopic susceptibilities in solution within the polarizable continuum model, in ’Non-linear optical response of molecules, solids and liquids: Methods and applications’, M. Papadopoulos (ed.), Research Signpost, India, 2003; pp. 113- 129J.

2002

  1. M. Martinez, R.R. Pappalardo, E. Sanchez Marcos, B. Mennucci, J. Tomasi, Analysis of the opposite solvent effects caused by different solute cavities on the metal-water distance of monoatomic cation hydrates J. Phys. Chem. B, 106 (2002) 1118.
  2. 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.
  3. P. Bandyopadhyay, M.S. Gordon, B. Mennucci, J. Tomasi, An integrated effective fragment-polarizable continuum approach to solvation: Theory and application to glycine, J. Chem. Phys., 116, (2002) 5023.
  4. B. Mennucci, J. Tomasi, R. Cammi, J.R. Cheeseman, M.J. Frisch, F.J. Devlin, S. Gabriel, P.J. Stephens Polarizable Continuum Model (PCM) calculations of solvent effects on optical rotations of chiral molecules, J. Phys. Chem. A, 106 (2002), 6102.
  5. R. Cammi, B. Mennucci, K. Ruud, L. Frediani, K.V. Mikkelsen, J. Tomasi, A Second-Order, Quadratically Convergent Multiconfigurational Self-Consistent Field Polarizable Continuum Model for Equilibrium and Non-Equilibrium Sol- vation, J. Chem. Phys. 117, (2002) 13.
  6. C. Cappelli, S. Corni, B. Mennucci, R. Cammi, J. Tomasi, Vibrational Circular Dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution, J. Phys. Chem. A, 106 (2002) 12331.
  7. J. Tomasi, R. Cammi, B. Mennucci, C. Cappelli, S. Corni, Molecular properties in solution described with a continuum solvation model, Phys. Chem. Chem. Phys., 4 (2002), 5697.

2001

  1. E. Cances, B. Mennucci Comment on ”Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)] J. Chem. Phys., 114 (2001) 4744.
  2. B. Mennucci, A. Toniolo, J. Tomasi Theoretical study of the photophysics of adenine in solution: tautomerism, deactivation mechanisms, and comparison with the 2-aminopurine fluorescent isomer., J. Phys. Chem. A, 105 (2001) 4749.
  3. T. Vreven, B. Mennucci, C. O. da Silva, K. Morokuma, J. Tomasi Combining solvation continuum models with hybrid methods: Application to the solvation and properties of merocyanines., J. Chem. Phys., 115 (2001), 62.
  4. B. Mennucci, A. Toniolo, J. Tomasi A Theoretical Study of Guanine from Gas Phase to Aqueous Solution: Role of Tautomerism and its Implications in Absorption and Emission Spectra J. Phys. Chem. A, 105, (2001) 7126.
  5. B. Mennucci, J.M. Martınez, J. Tomasi Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects? J. Phys. Chem. A, 105, (2001) 7287.
  6. E. Cances, B. Mennucci, The escaped charge problem in solvation continuum models, J. Chem. Phys., 115, (2001) 6130.
  7. C. Cappelli, B. Mennucci, J. Tomasi, R. Cammi, A. Rizzo The Cotton-Mouton effect of gaseous N2, CO, CO2, OCS and CS2: a Density Functional approach to high-order mixed electric and magnetic properties Chem. Phys. Lett., 345 (2001) 251.