2005-2008

2008

  1. B. Mennucci, M. Caricato, F. Ingrosso, C. Cappelli, R. Cammi, J. Tomasi, G. Scalmani, M. J. Frisch, How the Environment Controls Absorption and Fluo- rescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media, J. Phys. Chem. B, 112, 414 (2008).
  2. C. Cappelli, B. Mennucci, Modelling the Solvation of Peptides. The case of (s)-N-Acetylproline Amide in Liquid Water, J. Phys. Chem. B, 112, 3441 (2008).
  3. R. Cammi, V. Verdolino, B. Mennucci, J. Tomasi, Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure, Chem. Phys. 344 (2008) 135
  4. C. Curutchet, B. Mennucci, G. D. Scholes, D. Beljonne, Does Forster theory predict the rate of electronic energy transfer for a model dyad at low temperature?, J. Phys. Chem. B, 112, 3759 (2008).
  5. F. Donati, A. Pucci, C. Cappelli, B. Mennucci, G. Ruggeri, Modulation of the Optical Response of Polyethylene Films containing Luminescent Perylene Chromophores, J. Phys. Chem. B, 112, 3668 (2008).
  6. A. D. Kulkarni, B. Mennucci, J. Tomasi, Response of scalar fields and hydrogen bonding to excited-state molecular solvation of carbonyl compounds, J. Chem. Theory Comput., 4 (2008) 578
  7. B. Mennucci, C.O. da Silva, A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide and their mixture, J. Phys. Chem. B, 112, 6803 (2008).
  8. A. Munoz-Losa, C. Curutchet, I. Fdez. Galvan, and B. Mennucci, Quantum mechanical methods applied to excitation energy transfer: A comparative analysis on excitation energies and electronic couplings, J. Chem. Phys. 129 (2008) 034104.
  9. R. Cammi, B. Mennucci, Structure and properties of molecular solutes in electronic excited states: a Polarizable Continuum Model approach based on the time-dependent density functional theory, in Radiation Induced Molecular Phenomena in Nucleic Acids: A Comprehensive Theoretical and Experimental Analysis, M.K. Shukla, J. Leszczynski (Eds.) in ”Series: Challenges and Advances in Computational Chemistry and Physics”, Vol. 5, Springer (2008) [ISBN 978- 1-4020-8183-5]
  10. B. Mennucci, Solvation models for molecular properties: continuum versus dis- crete approaches, in Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications, S. Canuto (Ed.) in ”Series: Challenges and Advances in Computational Chemistry and Physics”, Vol. 6, Springer (2008) [ISBN: 978-1-4020-8269-6]

2007

  1. C.O. da Silva, B. Mennucci, The Optical Rotation of Glucose Prototypes: A Local or a Global Property? J. Chem. Theory and Comput. 3 (2007) 62.
  2. L. Calucci, C. Forte, K. Fodor-Csorba, B. Mennucci, S. Pizzanelli, Conformations of Banana-Shaped Molecules Studied by 2H NMR Spectroscopy in Liquid Crystalline Solvents, J. Phys. Chem. B 111 (2007) 53.
  3. 109. V. Russo, C. Curutchet, B. Mennucci, Towards a Molecular Scale Interpretation of Excitation Energy Transfer in Solvated Bichromophoric Systems. II. The Through-Bond Contribution, J. Phys. Chem. B 111 (2007) 853.
  4. B. Mennucci, C. Cappelli, R. Cammi, J. Tomasi, A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase, Theor. Chem. Acc.: Theory, Computation, and Modeling, 117 (2007) 1029.
  5. G. D. Scholes, C. Curutchet, B. Mennucci, R. Cammi, J. Tomasi, How solvent controls electronic energy transfer and light harvesting, J. Phys. Chem. B, 111 (2007) 6978.
  6. P. Homem de Mello, B. Mennucci, J. Tomasi, A. B. F. da Silva, Cationic dye dimers: a theoretical study, Theor. Chem. Acc.: Theory, Computation, and Modeling, 118 (2007)
  7. T. Mirkovic, A. B. Doust, J. Kim, K. E. Wilk, C. Curutchet, B. Mennucci, R. Cammi, P. M. G. Curmib, G. D. Scholes, Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645, Photochem. Photobiol. Sci., 6 (2007) 964.
  8. B. Mennucci, M. Claps, A. Evidente, C. Rosini, Absolute configuration of natural cyclohexene oxides by time dependent density functional theory calculation of the optical rotation: the absolute configuration of (-)-sphaeropsidone and (-)- episphaeropsidone revised, J. Org. Chem., 72 (2007) 6680.
  9. J. Kongsted, B. Mennucci, How to model Solvent Effects on molecular properties using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models, J. Phys. Chem. A, 111 (2007) 9890.
  10. F. Lipparini, B. Mennucci, Embedding effects on charge-transport parameters in molecular organic materials, J. Chem. Phys., 127 (2007) 144706
  11. C. Curutchet, G. D. Scholes, B. Mennucci, R. Cammi, How Solvent Controls Electronic Energy Transfer and Light Harvesting: Toward a Quantum- Mechanical Description of Reaction Field and Screening Effects, J. Phys. Chem. B, 111 (2007) 13253
  12. B. Mennucci, Continuum models for excited states, in Continuum solvation models in chemical physics, from theory to applications, B. Mennucci, R. Cammi (eds.),Wiley (2007), pp.110.
  13. R. Cammi, B. Mennucci, Macroscopic nonlinear optical properties from cav- ity models, in Continuum solvation models in chemical physics, from theory to applications, B. Mennucci, R. Cammi (eds.),Wiley (2007), pp.238.

2006

  1. 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.
  2. F. Ingrosso, B. M. Ladanyi, B. Mennucci, G. Scalmani, Solvation of Coumarin 153 in Supercritical Fluoroform, J. Phys. Chem. B 110 (2006) 4953.
  3. 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.
  4. M. Caricato, B. Mennucci, J. Tomasi, Solvent polarity scales revisited: a ZINDO- PCM study of Solvatochromism of Betaine-30, Mol. Phys, 104 (2006) 875.
  5. L. Bondesson, L. Frediani, H. Agren, B. Mennucci, Solvation of N3- at the Water Surface: The Polarizable Continuum Model Approach , J. Phys. Chem. B., 110 (2006) 11361
  6. B. Mennucci, Time dependent solvation: a new frontier for quantum mechanical continuum models, Theor. Chem. Acc.: Theory, Computation, and Modeling, 116 (2006) 31.
  7. M. Pavanello, B. Mennucci, J. Tomasi, DFT calculation of deuterium quadrupolar tensor in crystal anthracene, Theor. Chem. Acc.: Theory, Computation, and Modeling, 116 (2006) 711.
  8. C. Curutchet, R. Cammi, B. Mennucci, S. Corni, Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces, J. Chem. Phys. 125 (2006) 054710.
  9. C. Curutchet, M. Orozco, J. Luque, B. Mennucci, J. Tomasi, Dispersion and Repulsion Contributions to the Solvation Free Energy: Comparison of Quantum Mechanical and Classical Approaches in the Polarizable Continuum Model, J. Comp. Chem. 27 (2006) 1769.
  10. M. Caricato, F. Ingrosso, B. Mennucci, H. Sato, Electron Transfer in a Radical Ion Pair: Quantum Calculations of the Solvent Reorganization Energy, J. Phys. Chem. B 110 (2006) 25115.

2005

  1. M. Pavanello, B. Mennucci, A. Ferrarini, Quantum-mechanical studies of NMR properties of solutes in Liquid Crystals: a new strategy to determine orientational order parameters, J. Chem. Phys., 122 (2005) 064906.
  2. R. Cammi, S. Corni, B. Mennucci, J. Tomasi, Electronic excitation energies of molecules in solution: State specific and linear response methods for non- equilibrium continuum solvation models, J. Chem. Phys. , 122 (2005) 104513.
  3. F. Ingrosso, B. M. Ladanyi, B. Mennucci, M. D. Elola, J. Tomasi, Solvation Dynamics in Acetonitrile: A Study Incorporating Solute Electronic Response and Nuclear Relaxation, J. Phys. Chem. B, 109 (2005) 3553.
  4. C. Cappelli, B. Mennucci, S. Monti, Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study, J. Phys. Chem. A, 109 (2005) 1933.
  5. C. Cappelli, S. Corni, B. Mennucci, J. Tomasi, R. Cammi, Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model, Int. J. Quantum Chem., 104 (2005) 716.
  6. M. Caricato, F. Ingrosso, B. Mennucci, J. Tomasi, A time-dependent Polarizable Continuum Model: theory and application, J. Chem. Phys. 122 (2005) 154501.
  7. B. Mennucci, J.M. Martinez, How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. I. Geometries, Infrared and Ultraviolet spectra in water, J. Phys. Chem. B 109 (2005) 9818.
  8. B. Mennucci, J.M. Martinez, How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. II. 15N and 17O nuclear shielding in water and in acetone, J. Phys. Chem. B 109 (2005) 9830
  9. P. Homem-de-Mello, B. Mennucci, J. Tomasi, A. B. F. da Silva, The effects of solvation in the theoretical spectra of cationic dyes, Theor. Chem. Acc. 113 (2005) 274.
  10. J. Tomasi, B. Mennucci, R. Cammi, Quantum Mechanical Continuum Solvation Models, Chem. Rev. 105 (2005) 2999.
  11. C. Cappelli, B. Mennucci, R. Cammi, A. Rizzo, A Quantum Mechanical Polarizable Continuum Model Approach to the Kerr effect in pure liquids, J. Phys. Chem. B 109 (2005) 18706.
  12. S. Corni, R. Cammi, B. Mennucci, J. Tomasi, Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state specific and linear response methods, J. Chem. Phys. (2005) 123, 134512.
  13. C. Curutchet, B. Mennucci, Towards a molecular scale interpretation of Excitation Energy Transfer in solvated bichromophoric systems, J. Am. Chem. Soc. (2005), 127, 16733.