2017-2018

2018

  1. S.J. Jang, B. Mennucci, Delocalized Excitons in Natural Light-Harvesting Complexes, Rev. Mod. Phys. 2018, 90, 035003
  2. E. Meneghin, A. Volpato, L. Cupellini, L. Bolzonello, S. Jurinovich, V. Mascoli, D. Carbonera, B. Mennucci, E. Collini, Coherence in Carotenoid-to-Chlorophyll Energy Transfer, Nat. Comm. 2018, 9, 3160
  3. S. Caprasecca, S. Corni, B. Mennucci, Shaping Excitons in Light-Harvesting Proteins Through Nanoplasmonics, Chem. Sci. 2018, 9, 6219–6227
  4. S. Caprasecca, L. Cupellini, S. Jurinovich, D. Loco, F. Lipparini, B. Mennucci, A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes, Theor.  Chem.  Acc., 2018, 137, 84
  5. D. Loco, F. Buda, J. Lugtenburg , B. Mennucci, The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment, J. Phys. Chem. Lett., 2018, 9, 2404-2410
  6. D. Loco,  N. Gelfand, S. Jurinovich, S. Protti, A. Mezzetti, B. Mennucci, Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV–Vis and Fluorescence Spectra: An Integrated Strategy, J. Phys. Chem. A, 2018, 122, 390–397
  7. D. Loco, S. Jurinovich, L. Cupellini, M. Menger, B. Mennucci, The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach, Photochem. Photobiol. Sci., 2018, 17, 552-560 
  8. M. Nottoli, S. Jurinovich, L. Cupellini, A. T. Gardiner, R. Cogdell, B. Mennucci, The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria, Photosynth. Res., 2018, DOI:10.1007/s11120-018-0492-1
  9. C. Curutchet, L. Cupellini, J. Kongsted, S. Corni, L. Frediani, A. H. Steindal, C. A. Guido, G. Scalmani, and B. Mennucci, Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models, J. Chem. Theory Comput., 2018, 14, 1671-1681
  10. A. Ianeselli, S. Orioli, G. Spagnolli, P. Faccioli, L. Cupellini, S. Jurinovich,   B. Mennucci, Atomic Detail of Protein Folding Revealed by an Ab Initio Reappraisal of Circular Dichroism, J. Am. Chem. Soc., 2018, 140, 3674–3682
  11. T. Shiraogawa, M. Ehara, S. Jurinovich, L. Cupellini, B. Mennucci, Frenkel‐exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems, J. Comput. Chem., 2018, 39, 931-935 
  12. S. Jurinovich, L. Cupellini, C.A. Guido, B. Mennucci, EXAT: EXcitonic Analysis Tool, J. Comput. Chem., 2018, 39, 279-286
  13. L. Cupellini, S. Giannini, B. Mennucci, Electron and Excitation Energy Transfers in Covalently Linked Donor-Acceptor Dyads: Mechanisms and Dynamics Revealed Using Quantum Chemistry, Phys. Chem. Chem. Phys., 2018, 20, 395-403 
  14. C. Azarias, L. Cupellini, A. Behlboub, B. Mennucci, D. Jacquemin, Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle, Phys. Chem. Chem. Phys., 2018, 20, 1993-2008
  15. L. Cupellini, S. Giannini, B. Mennucci, Electron and excitation energy transfers in covalently linked donor-acceptor dyads: mechanisms and dynamics revealed by quantum chemistry, Phys. Chem. Chem. Phys., 2018, 20, 395-403  
  16. C. Azarias, L. Cupellini, A.  Behlboub, B. Mennucci, D. Jacquemin, Modelling Excitation Energy Transfer in Covalently Linked Molecular Dyads Containing a BODIPY Unit and a Macrocycle , Phys. Chem. Chem. Phys., 2018, 20, 1993-2008  

 

2017

  1. C. Curutchet, B. Mennucci, Quantum Chemical Studies of Light Harvesting, Chem. Rev., 2017, 112, 294-343 
  2. V. Balevičius, K.F. Fox, W.P. Bricker, S. Jurinovich, I.G. Prandi, B. Mennucci, C.D.P. Duffy, Fine Control of Chlorophyll-Carotenoid Interactions Defines the Functionality of Light-Harvesting Proteins in Plants, Sci. Rep., 2017, 7, 13956
  3. O. Andreussi, I.G. Prandi, M. Campetella, G. Prampolini, B. Mennucci, Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?, J. Chem. Theory Comput. 2017, 13, 4636-4648
  4. G.Donati, A. Andrew, S. Caprasecca, D.L. Lingerfelt, F. Lipparini, B. Mennucci, X. Li, Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field, J. Phys. Chem. Lett. 2017, 8, 5283–5289
  5. R.J. Mayer, T. Tokuyasu, P. Mayer, J. Gomar, S. Sabelle, B. Mennucci, H. Mayr, A.R. Ofial, Solvation Accounts for the Counterintuitive Nucleophilicity Ordering of Peroxide Anions, Angew. Chem. Int. Ed. Engl., 2017, 56, 13279–13282
  6. S. Pouyandeh, S. Iubini, S. Jurinovich, Y. Omar, B. Mennucci, F. Piazza, F., Exciton Transport in the PE545 Complex: Insight From Atomistic QM/MM-Based Quantum Master Equations and Elastic Network Models, Phys. Biol., 2017, 14, 066001–066015
  7. A. Fihey, R. Russo, L. Cupellini, D. Jacquemin, B. Mennucci, Is energy transfer limiting multiphotochromism? answers from ab initio quantifications, Phys. Chem. Chem. Phys. 2017, 19, 2044-2052 
  8. C. Azarias, R. Russo, L. Cupellini, B. Mennucci, D. Jacquemin, Modeling excitation energy transfer in multi-BODIPY architectures,
    Phys. Chem. Chem. Phys., 2017, 19, 6443-6453 
  9. F. Segatta, L. Cupellini, S.  Jurinovich, S.  Mukamel, M. Dapor, S. Taioli, M. Garavelli, B. Mennucci, A Quantum Chemical Interpretation of Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complexes, J. Am. Chem. Soc. 2017, 139, 7558-7567 
  10. D. Loco, L. Lagardère, S.  Caprasecca, F. Lipparini, B. Mennucci, J. P. Piquemal
    Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
    J. Chem. Theory. Comput. 2017, 13, 4025-4033 
  11. C. A. Guido, G. Scalmani, B. Mennucci, D. Jacquemin, Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation, J. Chem. Phys. 2017, 146, 204106-10 
  12. M. Aghtar, U. Kleinkathöfer, C. Curutchet, B. Mennucci, Impact of electronic fluctuations and their description on the exciton dynamics in the Light-harvesting complex PE545, J. Phys. Chem. B, 2017, 121, 1330-1339 
  13. F. Bettanin, S. Jurinovich, S. Caprasecca, B. Mennucci, P. Homem-de-Mello,
    A quantum chemical investigation of the solvatochromism of a phthalocyanine within a lipid bilayer: Comparison between continuum and atomistic models, J. Photochem. Photobio. A: Chem., 2017, 344, 42–48
  14. A. Biancardi, T. Biver, B. Mennucci, Fluorescent dyes in the context of DNA-binding: The case of Thioflavin T, Int. J. Quantum Chem. 2017, 117, 25349 
  15. R. Spezia, S. Knecht, B. Mennucci, Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions, Phys. Chem. Chem. Phys. 2017, 19, 17156-17166 
  16. M. F. S. J. Menger, S. Caprasecca, B. Mennucci, Excited-state gradients in polarizable QM/MM models: An induced dipole formulation, J. Chem. Theory Comput. 2017, 13, 3778-3786