2009-2010

2010

  1. J. Kongsted, B. Mennucci, K. Coutinho, S. Canuto, Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches, Chem. Phys. Lett., 484 (2010) 185.
  2. J. Tomasi, C. Cappelli, B. Mennucci, R. Cammi, From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry, C.F. Matta (Ed.), Vol. 1, Wiley-VCH (2010) [ISBN: 978-3-527-32322-7]
  3. A. Sanchez-Gonzalez, A. Mun ̃oz-Losa, S. Vukovic, S. Corni, B. Mennucci, Quantum Mechanical Approach to Solvent Effects on the Optical Properties of Metal Nanoparticles and Their Efficiency As Excitation Energy Transfer Acceptors, J. Phys. Chem. C, 114 (2010) 1553.
  4. M. Caricato, B. Mennucci, G. Scalmani, G.W. Trucks, M.J. Frisch, Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach, J. Chem. Phys., 132 (2010) 084102.
  5. C. Chiappe, B. Mennucci, C.S. Pomelli, A. Sanzone, A. Marra, A theoretical study of the copper(I)-catalyzed 1,3-dipolar cycloaddition reaction in dabco-based ionic liquids: the anion effect on regioselectivity, Phys. Chem. Chem. Phys., 12 (2010) 1962.
  6. M. Dahlberg, A. Marini, B. Mennucci, A. Maliniak, Quantum Chemical Modeling of the Cardiolipin Headgroup, J. Phys. Chem. A 114 (2010) 4375.
  7. M. Pavanello, L. Adamowicz, M. Volobuyev, B. Mennucci Modeling Hole Transport in Wet and Dry DNA, J. Phys. Chem. B, 114 (2010) 4416
  8. A. Biancardi, C. Cappelli, B. Mennucci, R. Cammi Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Cou- pling within A Polarizable Continuum Model, J. Phys. Chem. B, 114 (2010) 4924
  9. B. Mennucci Continuum Solvation Models: What Else Can We Learn from Them?, J. Phys. Chem. Lett. (Perspective), 1 (2010) 1666
  10. J. Neugebauer, C. Curutchet, A. Munoz-Losa, B. Mennucci A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings, J. Chem. Theory Comput. 6 (2010) 1843
  11. C. Curutchet, F. A. Feist, B. Van Averbeke, B. Mennucci, J. Jacob, K. Mullen, T. Baschè, D. Beljonne, Superexchange-mediated electronic energy transfer in a model dyad, Phys. Chem. Chem. Phys., 12 (2010) 7378
  12. C.A. Guido, B. Mennucci, D. Jacquemin, C. Adamo, Planar versus twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory, Phys. Chem. Chem. Phys., 12 (2010) 8016
  13. F. Lipparini, G. Scalmani, B. Mennucci, E. Cances, M. Caricato, M. Frisch A Variational Formulation of the Polarizable Continuum Model, J. Chem. Phys., 133 (2010) 014106
  14. A. Marini, A. Munoz-Losa, A. Pucci, G. Ruggeri, B. Mennucci, Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling, Phys. Chem. Chem. Phys., 12 (2010) 8999
  15. B. Mennucci, The Simulation of UV-Vis Spectroscopy with Computational Meth- ods, in Computational Spectroscopy: Methods, Experiments and Applications, J. Grunenberg (Ed.), Wiley-VCH (2010) [ISBN: 978-3-527-32649-5], pp.151.
  16. J.R.G. Navarro, M. Plugge, M. Loumaigne, A. Sanchez-Gonzalez, B. Mennucci, A. Debarre, A.M. Brouwer, M.H.V. Werts Probing the interactions between disulfide-based ligands and gold nanoparticles using a functionalised fluorescent perylene-monoimide dye, PhotoChem. PhotoBio. Sciences, 9 (2010) 1042.
  17. L. Yang, S. Caprasecca, B. Mennucci, S. Jang, Theoretical Investigation of the Mechanism and Dynamics of Intramolecular Coherent Resonance Energy Transfer in Soft Molecules: A Case Study of Dithia-anthracenophane, J. Am. Chem. Soc., 132 (2010) 16911.
  18. V. Weijo, B. Mennucci, L. Frediani, Toward a General Formulation of Disper- sion Effects for Solvation Continuum Models, J. Chem. Theor. Comput., 6 (2010) 3358.
  19. A. Marini, A. Munoz-Losa, A. Biancardi, B. Mennucci, What is solvatochromism?, J. Phys. Chem. B, 114 (2010) 17128.
  20. C.A. Guido, D. Jacquemin, C. Adamo, and B. Mennucci, On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules, J. Phys. Chem. A, 114 (2010) 13402.
  21. S. Pipolo, R. Cammi, A. Rizzo, C. Cappelli, B. Mennucci, J. Tomasi, Cavity field effects within a polarizable continuum model of solvation: application to the cal- culation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone, Int. J. Quantum Chem., 111 (2010) 826.

2009

  1. 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.
  2. B. Mennucci, C. Cappelli, C. A. Guido, R. Cammi, J. Tomasi Structures and Properties of Electronically Excited Chromophores in Solution from the Polar- izable Continuum Model Coupled to the Time-Dependent Density Functional Theory, J. Phys. Chem. A, 113 (2009) 3009 (Feature Article).
  3. A. Klamt, B. Mennucci, J. Tomasi, V. Barone, C. Curutchet, M. Orozco, F. J. Luque On the Performance of Continuum Solvation Methods. A Comment on Universal Approaches to Solvation Modeling, Acc. Chem. Res., 42 (2009) 489 (Commentary).
  4. A. Munoz-Losa, C. Curutchet, B. P. Krueger, L. R. Hartsell, B. Mennucci Fret- ting about FRET: Failure of the Ideal Dipole Approximation, Biophys. J., 96 (2009) 4779
  5. C. Curutchet, A. Munoz-Losa, S. Monti, J. Kongsted, G. D. Scholes, B. Mennucci Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model, J. Chem. Theory Comput., 5 (2009) 1838.
  6. A. Mun ̃oz-Losa, S. Vukovic, S. Corni, B. Mennucci Nonplasmonic Metal Particles as Excitation Energy Transfer Acceptors: an Unexpected Efficiency Revealed by Quantum Mechanics, J. Phys. Chem. C, 113 (2009) 16364.
  7. S. Borsacchi, L. Calucci, J. Czub, R. Dabrowski, M. Geppi, W. Kuczyski, A. Marini, B.Mennucci, S. Urban, Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach, J. Phys. Chem. B, 113 (2009) 15783.
  8. F. Lipparini, G. Scalmani, B.Mennucci, Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density, Phys. Chem. Chem. Phys., 11 (2009) 11617.
  9. A. Corozzi, B. Mennucci, R. Cammi, J. Tomasi, Structure versus Solvent Effects on Nonlinear Optical Properties of Push-Pull Systems: A Quantum-Mechanical Study Based on a Polarizable Continuum Model, J. Phys. Chem. A, 113 (2009) 14774.