2018


S.J. Jang, B. Mennucci,
Delocalized Excitons in Natural Light-Harvesting Complexes, Rev. Mod. Phys. 2018, 90, 035003  <Read>

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  <Read>

S. Caprasecca, S. Corni, B. Mennucci,
Shaping Excitons in Light-Harvesting Proteins Through Nanoplasmonics, Chem. Sci. 2018, 9, 6219–6227 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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, 137, 215–226 <Read>

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 <Read>

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 <Read>

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 <Read>

S. Jurinovich, L. Cupellini, C.A. Guido, B. Mennucci,
EXAT: EXcitonic Analysis Tool, J. Comput. Chem., 2018, 39, 279-286 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

 

2017


C. Curutchet, B. Mennucci,
Quantum Chemical Studies of Light Harvesting, Chem. Rev., 2017, 112, 294-343 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

S. Pouyandeh, S. Iubini, S. Jurinovich, Y. Omar, B. Mennucci, F. Piazza,
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 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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 <Read>

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