2015-2016

2016

  1. Guareschi, R.; Valsson, O., Curutchet, C.; Mennucci, B.;  Filippi, C. Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin. J. Phys. Chem. Lett., 2016, 7, 4547–4553
  2. Suhina, T.; Amirjalayer, S.; Mennucci, B.; Woutersen, S.; Hilbers, M., Bonn, D., Brouwer, A. M.Excited-State Decay Pathways of Molecular Rotors: Twisted Intermediate or Conical Intersection? J. Phys. Chem. Lett., 2016, 7, 4285–4290
  3. Russo, R.; Fihey, A.; Mennucci, B.; Jacquemin, D. Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles. J. Phys. Chem. C, 2016, 120, 21827–21836
  4. Cupellini, L.; Jurinovich, S.; Campetella, M.; Caprasecca, S.; Guido, C. A.; Kelly, S. M.; Kelly, S.M., Gardiner, A.; Cogdell, R.; Mennucci, B. An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence. J. Phys. Chem. B, 2016, 120, 11348–11359
  5. Padula, D.; Jurinovich, S.; Di Bari, L.; Mennucci, B. Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum. Chemistry: a European Journal, 2016, 22, 17011–17019
  6. Loco, D.; Polack, É.; Caprasecca, S.; Lagardère, L.; Lipparini, F.; Piquemal, J. P. and Mennucci, B.  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. Caprasecca, S.; Guido, C. A.; Mennucci, B. The Control of Coherences and Optical Responses of Pigment-Protein Complexes by Plasmonic Nanoantennae. J. Phys. Chem. Lett., 2016, 7, 2189-2196
  8. Lipparini, F.; Mennucci, B. Perspective: Polarizable continuum models for quantum-mechanical descriptions. J. Chem. Phys., 2016, 144, 160901–9
  9.  Mennucci, B.; Caprasecca, S.; Guido, C. A.;   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. Cupellini, L.; Jurinovich, S.; Guarnetti Prandi, I; Caprasecca, S.; Mennucci, B.
    Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations, Phys. Chem. Chem. Phys., 2016, 18, 11288-11296
  11. Prandi, I. G.; Viani, L.; Andreussi, O. ; Mennucci, B. 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. Guareschi, R.; Zulfikri, H.; Daday, C.; Floris, F.M.; Amovilli, C.; Mennucci, B.; Filippi, C. Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States, J. Chem. Theory Comput., 2016, 12, 1674–1683
  13. Loco, D.;Jurinovich, S.; Di Bari, L.; Mennucci, B. 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. Iagatti, A.; Cupellini, L.; Biagiotti, G.; Caprasecca, S.; Fedeli, S.; Lapini, A.; Ussano, E.; Cicchi, S.; Foggi, P.; Marcaccio, M.; Mennucci, B.; Di Donato, M. Efficient Photoinduced Charge Separation in a BODIPY–C 60 Dyad., J. Phys. Chem. C, 2016, 120, 16526–16536.

2015

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