2015-2016

2016

  1. R. Guareschi, O. Valsson, C. Curutchet, B. Mennucci, C.  Filippi
    Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin.
    J. Phys. Chem. Lett., 2016, 7, 4547–4553
  2. T. Suhina, S. Amirjalayer, B. Mennucci, S. Woutersen, M. Hilbers, D. Bonn, A.  Brouwer
    A. M.Excited-State Decay Pathways of Molecular Rotors: Twisted Intermediate or Conical Intersection?
    J. Phys. Chem. Lett., 2016, 7, 4285–4290
  3. R. Russo, A. Fihey, B. Mennucci, D. Jacquemin,
    Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles
    J. Phys. Chem. C, 2016, 120, 21827–21836
  4. L. Cupellini, S. Jurinovich, M. Campetella, S. Caprasecca, C. A. Guido, S. M. Kelly, A. Gardiner, R. Cogdell, B. Mennucci
    An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence
    J. Phys. Chem. B, 2016, 120, 11348–11359
  5. D. Padula, S. Jurinovich, L. Di Bari, B. Mennucci
    Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum
    Chemistry: a European Journal, 2016, 22, 17011–17019
  6. D. Loco, É Polack, S. Caprasecca, L Lagardère, F. Lipparini, J. P. Piquemal, B. Mennucci
    A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
    J. Chem. Theory Comput., 2016, 12, 3654–3661
  7. S. Caprasecca, C. A. Guido, B. Mennucci
    The Control of Coherences and Optical Responses of Pigment-Protein Complexes by Plasmonic Nanoantennae
    J. Phys. Chem. Lett., 2016, 7, 2189-2196
  8. F. Lipparini, B. Mennucci
    Perspective: Polarizable continuum models for quantum-mechanical descriptions
    J. Chem. Phys., 2016, 144, 160901–9
  9. B.  Mennucci, S. Caprasecca, C. A. Guido
    Computational Studies Of Environmental Effects and Their Interplay With Experiments
    in Advances in Physical Organic Chemistry, Vol. 50, 2016. DOI: 10.1016/bs.apoc.2016.04.001
  10. L. Cupellini, S. Jurinovich, I. Guarnetti Prandi, S. Caprasecca, B. Mennucci
    Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations
    Phys. Chem. Chem. Phys., 2016, 18, 11288-11296
  11. I. Guarnetti Prandi, L. Viani, O. Andreussi, B. Mennucci
    Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids
    J. Comput. Chem., 2016, 11, 981–991
  12. R. Guareschi, H. Zulfikri, C. Daday, F. M. Floris, C. Amovilli, B. Mennucci, C. Filippi
    Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States
    J. Chem. Theory Comput., 2016, 12, 1674–1683
  13. D. Loco, S. Jurinovich, L. Di Bari, B. Mennucci
    A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved?
    Phys. Chem. Chem. Phys., 2016, 18, 866–877.
  14. A. Iagatti, L. Cupellini, G. Biagiotti, S. Caprasecca, S. Fedeli, A. Lapini, E. Ussano, S. Cicchi, P. Foggi, M. Marcaccio, B. Mennucci, M. Di Donato
    Efficient Photoinduced Charge Separation in a BODIPY–C 60 Dyad
    J. Phys. Chem. C, 2016, 120, 16526–16536.

2015

  1. S. Meng, S. Caprasecca, C. A. Guido, S.  Jurinovich, B. Mennucci
    Negative solvatochromism of push–pull biphenyl compounds: a theoretical study
    Theor. Chem. Acc. 2015, 134, 1-9
  2. C. A. Guido, D. Jacquemin, C. Adamo, B. Mennucci
    Electronic Excitations in Solution: The Interplay between State Specific Approaches and a TD-DFT Description
    J. Chem. Theory Comput. 2015, 11, 5782-5790.
  3. M. Caricato, C. Curutchet, B. Mennucci, G. Scalmani
    Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: from Isolated to Solvated Systems
    J. Chem. Theory Comput., 2015, 11, 5219–5228
  4. S. Jurinovich, L. Viani, C. Curutchet, B. Mennucci
    Limits and potentials of quantum chemical methods in modelling photosynthetic antennae
    Phys. Chem. Chem. Phys., 2015, 17, 30783–30792
  5. C. Daday, C. Curutchet, A. Sinicropi, B. Mennucci, C. Filippi
    Chromophore-Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein
    J. Chem. Theory Comput., 2015, 11, 4825–4839
  6. B. Mennucci
    Modeling Absorption and Fluorescence Solvatochromism with QM/Classical Approaches
    Int. J. Quantum Chem., 2015, 115, 1202-1208
  7. S. Jurinovich, L. Viani, I. Guarnetti Prandi, T. Renger, B. Mennucci
    Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II
    Phys. Chem. Chem. Phys., 2015, 17, 14405-14416
  8. S. Jurinovich, C. A. Guido, T. Bruhn, G. Pescitelli, B. Mennucci
    The role of magnetic-electric coupling in exciton-coupled ECD spectra. The case of bis-phenanthrenes
    Chem. Commun., 2015, 51, 10498-10501.
  9. O. Andreussi, S. Caprasecca, L. Cupellini, I. Guarnetti-Prandi, C. A. Guido, S. Jurinovich, L. Viani, B. Mennucci
    Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles
    J. Phys. Chem. A, 2015, 119, 5197–5206
  10. L. Cupellini, C. Amovilli, B. Mennucci
    Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects?
    J. Phys. Chem. B, 2015, 119, 8984–8991
  11. F. Lipparini, L. Lagardère, C. Raynaud, B. Stamm, E. Cances, B. Mennucci, M. Schnieders, P. Ren, Y. Maday, J. P. Piquemal
    Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
    J Chem Theory Comput 2015, 11, 623–634.
  12. Q. Li, B. Mennucci, M. A. Robb, L. Blancafort, C. Curutchet,
    Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum
    J Chem Theory Comput. 2015, 11, 1674–1682.
  13. F. Ding, D. B. Lingerfelt, B. Mennucci, X. Li
    Time-Dependent Non-Equilibrium Dielectric Response in QM/Continuum Approaches
    J. Chem. Phys. 2015, 142, 034120.
  14. O. Andreussi, S. Knecht, C. M. Marian, J. Kongsted, B. Mennucci
    Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm–Dancoff Approximation
    J Chem Theory Comput 2015, 11, 655–666
  15. B. Mennucci, G.  Scalmani, D. Jacquemin
    Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
    J Chem Theory Comput 2015, 11, 847–850