1994-2000

2000

  1. C. Cappelli, B. Mennucci, C.O. da Silva, J. Tomasi, Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol, J. Chem. Phys., 112 (2000) 5382.
  2. R. Cammi, B. Mennucci, J. Tomasi An attempt to bridge the gap between com- putation and experiment for nonlinear optical properties: macroscopic suscepti- bilities in solution, J. Phys. Chem. A, 104 (2000) 4690.
  3. L. Gontrani, B. Mennucci, J. Tomasi, Glycine and Alanine: a theoretical study of solvent effects upon energetics and molecular response properties, J. Mol. Struct. (Theochem), 500 (2000) 113.
  4. R. Cammi, B. Mennucci, J. Tomasi Fast evaluation of geometries and properties of excited molecules in solution: a Tamm Dancoff Model with application to 4- dimethylbenzonitrile, J. Phys. Chem. A, 104 (2000) 5631.
  5. P.J. Stephens, F.J. Devlin, J.R. Cheeseman, M.J. Frisch, B. Mennucci, J. Tomasi Prediction of Optical Rotation using density functional theory: 6,8- Dioxabicyclo[3.2.1]octanes, Tetrahedron Asymmetry, 11 (2000) 2443.
  6. B. Mennucci Quantum Mechanical Models for Systems in solution in ”Math- ematical Models and Methods for Ab Initio Quantum Chemistry”, M. De- franceschi and C. Lebris (Eds.), in the series ‘Lecture Notes in Chemistry’, Springer, 2000, vol.74, pp. 171-202.
  7. J. Tomasi, B. Mennucci, C. Cappelli Interactions in Solvents and Solutions in ’Handbook of Solvents’, G. Wypych (Ed.), ChemTec Publishing, 2000; pp.419- 504.
  8. B. Mennucci, A. Toniolo, J. Tomasi, Ab initio study of the electronic excited states in 4-(N,N-dimethylamino)benzonitrile with inclusion of solvent effects: the internal charge transfer process J. Am. Chem. Soc., 122 (2000) 10621.
  9. C. Cappelli, S. Corni, R. Cammi, B. Mennucci, J. Tomasi Non-equilibrium for- mulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model J. Chem. Phys., 113 (2000) 11270.

1999

  1. 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.
  2. 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.
  3. R. Cammi, B. Mennucci, The linear Response theory for the Polarizable Con- tinuum Model, J. Chem. Phys., 110 (1999) 9877.
  4. J. Tomasi, B. Mennucci, E. Canc`es, The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level, J. Mol. Struct. (Theochem), 464 (1999) 211.
  5. C. Amovilli, F.M. Floris, B. Mennucci, Theoretical Modeling of the Symmetric (C2v) Electrophilic Attachment of Chlorine to Ethylene in Aqueous Solution, Int. J. Quantum Chem., 74 (1999) 59.
  6. E. Canc`es, C. Le Bris, B. Mennucci, J. Tomasi, Integral Equation Methods for Molecular Calculations in the Liquid Phase, Mathematical Models and Methods in Applied Sciences, 9 (1999) 35.
  7. B. Mennucci, A. Toniolo, C. Cappelli, Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model J. Chem. Phys., 110 (1999) 7197.
  8. B. Mennucci, R. Cammi, J. Tomasi, Medium Effects on the Properties of Chem- ical Systems: Electric and Magnetic Response of donor-acceptor systems within the Polarizable Continuum Model. Int. J. Quantum Chem., 75 (1999) 767.
  9. J. Tomasi, R. Cammi, B. Mennucci, Medium Effects on the Properties of Chem- ical Systems: an Overview of Recent Reformulations in the Polarizable Contin- uum Model (PCM) Int. J. Quantum Chem., 75 (1999) 783.
  10. R. Cammi, B. Mennucci, J. Tomasi, Second-order Moller-Plesset analytical derivatives for the Polarizable Continuum Model using the relaxed density ap- proach, J. Phys. Chem. A, 103 (1999) 9100.
  11. C. Amovilli, F.M. Floris, B. Mennucci, MCSCF study of chemical reactions in Solution within the Polarizable Continuum Model and VB analysis of the reac- tion mechanism, in ‘Quantum Systems in Chemistry and Physics’, A. Hernandez- Laguna, J. Maruany, R. McWeeny and S. Wilson (eds.), in the series ‘Progress in Theoretical Chemistry and Physics’, Kluwer (1999), Vol. II, pp. 213-231

1998

  1. R. Cammi, B. Mennucci, J. Tomasi, On the Calculation of Local Field Factors for Microscopic Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods, J. Phys. Chem. A, 102 (1998) 870.B. Mennucci, C. Amovilli, J. Tomasi, On the Effect of Pauli Repulsion and Dispersion on Static Molecular Polarizabilities and Hyperpolarizabilities in Solution, Chem. Phys. Lett., 286 (1998) 221.
  2. B. Mennucci, R. Cammi, M. Cossi, J. Tomasi, Solvent and Vibrational Effects on Molecular Electric Properties. Static and Dynamic Polarizability and Hyperpolarizabilities of Urea in Water, J. Mol. Struct. (Theochem), 426 (1998) 191.
  3. M. Cossi, Vincenzo Barone, B. Mennucci, J. Tomasi, Ab initio study of ionic solutions by a polarizable continuum dielectric model, Chem. Phys. Lett., 286 (1998) 253.
  4. C. Amovilli, B. Mennucci, F.M. Floris, A MCSCF study of the SN2 Menshutkin reaction in Aqueous Solution within the Polarizable Continuum Model, J. Phys. Chem. B, 102 (1998) 3023.
  5. E. Cancès, B. Mennucci, Analytical Derivatives for Geometry Optimization in Solvation Continuum Models I: Theory, J. Chem. Phys., 109 (1998) 249.
  6. E. Cancès, B. Mennucci, J. Tomasi, Analytical Derivatives for Geometry Optimization in Solvation Continuum Models II: Numerical Applications, J. Chem. Phys., 109 (1998) 260.
  7. 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.
  8. E. Cancès, B. Mennucci, New Applications of Integral Equation Methods for Solvation Continuum Models: Ionic Solutions and Liquid Crystals, J. Math. Chem., 23 (1998) 309
  9. M. Cossi, B. Mennucci, J. Pitarch, J. Tomasi, The Correction of Cavity--Induced Errors in the Polarization Charges of Continuum Solvation Models, J. Comp. Chem., 19 (1998) 833.
  10. J. Tomasi, B. Mennucci, SCRF: Continuum Quantum-Mechanical Solvation Methodsin "Encyclopedia of Computational Chemistry", John Wiley & Sons, 1998; Vol. 4, pag. 2547.
  11. 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.
  12. C. Amovilli, V. Barone, R. Cammi, E. Cancès, M. Cossi, B. Mennucci, C.S. Pomelli, J. Tomasi, Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model, Adv. Quantum Chem., 32 (1998) 227.
  13. B. Champagne, B. Mennucci, M. Cossi, R. Cammi, J. Tomasi, Solvent Effects upon the Polarizability and Second Hyperpolarizability of Polyacetylene Chains: an Ab Initio Time-dependent Hartree-Fock Evaluation within the Polarizable Continuum Model, Chem. Phys., 238 (1998) 153.

1997

  1. J. Tomasi, B. Mennucci, R. Cammi, M. Cossi, Quantum mechanical models for reactions in solution in "Computational Approaches to Biochemical Reactivity", G. Naray-Szabo and A. Warshel (Eds.), Kluwer Academic  Publishers, Dordrecht, 1997, Vol. 19, pag. 1-102.
  2. C. Amovilli, B. Mennucci, Self Consistent Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model, J. Phys. Chem. B 101 (1997) 1051.
  3. B. Mennucci, J. Tomasi, Continuum Solvation Models. A New Approach to the Problem of Solute's Distribution and Cavity Boundaries, J. Chem. Phys. 106 (1997) 5151.
  4. 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.
  5. R. Cammi, M. Cossi, B. Mennucci, J. Tomasi, Solvent Effects on Static and Dynamic Polarizability and Hyperpolarizabilities of Acetonitrile, J. Mol. Struct. 436 (1997) 567.
  6. B. Mennucci, E. Cancès, J. Tomasi, Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics, and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation and Numerical Applications, J. Phys. Chem. B 101 (1997)  10506.

1996

  1. M. Cossi, B. Mennucci, R. Cammi, Analytical First Derivatives of Molecular Surfaces with respect to Nuclear Coordinates, J. Comp. Chem. 17 (1996) 57.
  2. B. Mennucci, M. Cossi, J. Tomasi, Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals, J. Phys. Chem. 100 (1996) 1807.
  3. R. Cammi, M. Cossi, B. Mennucci, J. Tomasi, Analytical Hartree--Fock Calculation of Dynamical Polarizabilities a, b, and g of Molecules in Solutions, J. Chem. Phys. 105 (1996) 10556.
  4. R. Cammi, M. Cossi, B. Mennucci, C. Pomelli, J. Tomasi, Energy and Energy Derivatives for Molecular Solutes. Perspectives of Application to Hybrid Quantum and Molecular Mechanics Methods, J. Comp. Chem. 60 (1996) 1165.
  5. J. Tomasi, B. Mennucci, R. Cammi, MEP: a Tool for Interpretation and Prediction. From Molecular Structure to Solvation Effects in "Theoretical and Computational Chemistry", J.S. Murray and K. Sen (Eds.), Elsevier Science, 1996, Vol. 3, pag. 1-103.

1994-1995

  1. B. Mennucci, M. Cossi, J. Tomasi, A Theoretical Model of Solvation in Continuum Anisotropic Dielectrics,J. Chem. Phys. 102 (1995) 6837.
  2. M. Cossi, B. Mennucci, J. Tomasi, Solute-Solvent Electrostatic Interactions with Non-Homogeneous Radial Dielectric Functions, Chem. Phys. Lett. 228 (1994) 165.