2020


Lapillo, M., Cignoni, E., Cupellini, L. & Mennucci, B.
The energy transfer model of nonphotochemical quenching_ Lessons from the minor CP29 antenna complex of plants.
BBA - Bioenergetics 1861, 148282 (2020). <Read>

Nottoli, M., Mennucci, B. & Lipparini, F.
Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA.
Phys Chem Chem Phys 22, 19532–19541 (2020). <Read>

Persano, L., Szukalski, A., Gaio, M., Moffa, M., Salvadori, G., Sznitko, L., Camposeo, A., Mysliwiec, J., Sapienza, R., Mennucci, B., Pisignano, D.
Dye Stabilization and Wavelength Tunability in Lasing Fibers Based on DNA.
Adv. Optical Mater. 20, 2001039–8 (2020). <Read>

Cupellini, L., Lipparini, F. & Cao, J.
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion.
J. Phys. Chem. B 124, 8610–8617 (2020). <Read>

Nottoli, M. & Lipparini, F.
General formulation of polarizable embedding models and of their coupling.
J. Chem. Phys. 153, 224108 (2020). <Read>

Lambros, E., Lipparini, F., Cisneros, G. A. & Paesani, F.
A Many-Body, Fully Polarizable Approach to QM/MM Simulations.
J. Chem. Theory Comput. 16, 7462–7472 (2020). <Read>

Bondanza, M., Cupellini, L., Faccioli, P. & Mennucci, B.
Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics.
J. Am. Chem. Soc. 142, 21829–21841 (2020). <Read>

Tölle, J., Cupellini, L., Mennucci, B. & Neugebauer, J.
Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization.
J. Chem. Phys. 153, 1–18 (2020). <Read>

Bondanza, M., Nottoli, M., Cupellini, L., Lipparini, F. & Mennucci, B.
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
Phys Chem Chem Phys 22, 14433–14448 (2020). <Read>

Sláma, V., Cupellini, L. & Mennucci, B.
Exciton properties and optical spectra of light harvesting complex II from a fully atomistic description.
Physical Chemistry Chemical Physics 10, 492–13 (2020). <Read>

S. Hashem, L. Cupellini, F. Lipparini, and B. Mennucci,
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein.
Molecular Physics, 2020 vol. 0 (0) pp. 1-10 <Read>

L. Cupellini, M. Bondanza, M. Nottoli, and B. Mennucci,
Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation.
BBA - Bioenergetics, 2020 vol. 1861 (4) p. 148049 <Read>

V. Macaluso, L. Cupellini, G. Salvadori, F. Lipparini, and B. Mennucci,
Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome.
Phys Chem Chem Phys, 2020 vol. 22 (16) pp. 8585-8594 <Read>

E. Domenichini et al.,
Steric hindrances and spectral distributions affecting energy transfer rate: A comparative study on specifically designed donor-acceptor pairs.
Dyes and Pigments 2020, 174, 108010 <Read>

L. Cupellini, D. Calvani, D. Jacquemin, B. Mennucci,
Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants.
Nature Communications 2020, 11, 662 <Read>

M. Bondanza, L. Cupellini, F. Lipparini, B. Mennucci,
The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein.
Chem 2020, 6, 187 - 203 <Read>

 

2019


F. Macii et al.,
Binding of model polycyclic aromatic hydrocarbons and carbamate-pesticides to DNA, BSA, micelles and liposomes.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2019, 223, 117313 <Read>

F.C. Ramos, M. Nottoli, L. Cupellini, B. Mennucci,
The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling.
Chemical Science 2019, 10, 9650–9662 <Read>

M. Nottoli, B. Stamm, G. Scalmani, F. Lipparini,
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model.
J. Chem. Theory Comput. 2019, 15, 6061-6073 <Read>

S. Aydinoglu, A. Pasti, T. Biver, B. Mennucci,
Auramine O interaction with DNA: a combined spectroscopic and TD-DFT analysts.
Phys. Chem. Chem. Phys., 2019, Advance Article <Read>

S. Bruenken, F. Lipparini, A. Stoffels, P. Jusko, B. Redlich, J. Gauss, S. Schlemmer,
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging
J. Phys. Chem. A 2019, 123, 8053-8062 <Read>

R. Nifosì, B. Mennucci, C. Filippi
The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation.
Phys. Chem. Chem. Phys., 2019, 21, 18988-18998 <Read>

L. Cupellini, M. Bondanza, M. Nottoli, B. Mennucci,
Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation
BBA - Bioenergetics , 2019 , p. 148049 <Read>

F. Lipparini,
General Linear Scaling Implementation of Polarizable Embedding Schemes.
J. Chem. Theory Comput. 2019, 15, 4312-4317 <Read>

F. Segatta, L. Cupellini, M. Garavelli, B. Mennucci,
Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems.
Chem. Rev. , 2019 , vol. 119 , p. 9361-9380 <Read>

S. Ren, F. Lipparini, B. Mennucci, M. Caricato,
Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States.
J. Chem. Theory Comput. 2019, 158, 4485-4496 <Read>

I. Cacelli, F. Lipparini, L. Greff da Silveira, M. Jacobs, P. R. Livotto, G. Prampolini,
Accurate interaction energies by spin component scaled Moller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2(mod)): Development and application to aromatic heterocycles.
J. Chem. Phys. 2019, 150, 234113 <Read>

M. Corbella, L. Cupellini, F. Lipparini, G. D. Scholes, C. Curutchet,
Spectral Variability in Phycocyanin Cryptophyte Antenna Complexes is Controlled by Changes in the alpha-Polypeptide Chains.
ChemPhotoChem 2019, 3, 945-956 <Read>

L. Cupellini, P. Wityk, B. Mennucci, J. Rak,
Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories.
Phys Chem Chem Phys, 2019, 21, 4387 <Read>

S. Iacopino, S. Jurinovich, L. Cupellini, L. Piccinini, F. Cardarelli, P. Perata, B. Mennucci, B. Giuntoli, F. Licausi,
A Synthetic Oxygen Sensor for Plants Based on Animal Hypoxia Signaling.
Plant Physiology, 2019, 179, 986 <Read>

H. Liu, A. J. Jenkins, A. Wildman, M. J. Frisch, F. Lipparini, B. Mennucci, X. Li,
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field.
J Chem Theory Comput, 2019, 15, 1633  <Read>

E. Martinelli, G. Galli, L. Cupellini, S. Jurinovich, B. Mennucci,
Single-chain self-folding in an amphiphilic copolymer: An integrated experimental and computational study, Polymer, 2019, 161, 33  <Read>

A. Wildman, G. Donati, F. Lipparini, B. Mennucci, X. Li,
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model.
J Chem Theory Comput, 2019, 15 <Read>

D. Loco, L. Lagardère, G.A. Cisneros, G. Scalmani, M.J. Frisch, F. Lipparini, B. Mennucci, and J.P. Piquemal,
Towards Large Scale Hybrid QM/MM Dynamics of Complex Systems with Advanced Point Dipole Polarizable Embeddings.
Chem. Sci., 2019, 10, 7200-7211 <Read>

V. Iuliano, C. Talotta, C. Gaeta, A. Soriente, M. De Rosa, S. Geremia, N. Hickey, B. Mennucci, and Placido Neri,
Negative Solvatochromism in a N-Linked p-Pyridiniumcalix[4]arene Derivative.
Org Lett, 2019 vol. 21 (8) pp. 2704-2707 <Read>

B. Mennucci and S. Corni,
Multiscale modelling of photoinduced processes in composite systems.
Nature Reviews Chemistry, 2019 vol. 2 p. 1 <Read>

D. Loco, S. Protti, B. Mennucci, and A. Mezzetti,
Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study, Journal of Molecular Structure, 2019 vol. 1182 pp. 283-291 <Read>

L. Cupellini, M. Corbella, B. Mennucci, C. Curutchet,
Electronic energy transfer in biomacromolecules.
WIREs Comput Mol Sci, 2019 vol. 9 p. e1392 <Read>

B. Stamm, L. Lagardère, G. Scalmani, P. Gatto, E. Cancès, J.P. Piquemal, Y. Maday, B. Mennucci, and F. Lipparini,
How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model.
Int J Quantum Chem, 2018 vol. 119 (1) pp. e25669-15 <Read>

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