2021-2022

2022

Sláma, V., Cupellini, L. & Mennucci, B.

Excitonic Nature of Carotenoid–Phthalocyanine Dyads and Its Role in Transient Absorption Spectra

Acs Phys Chem Au (2022).<Read>

Prandi, I. G., Sláma, V., Pecorilla, C., Cupellini, L. & Mennucci, B.

Structure of the stress-related LHCSR1 complex determined by an integrated computational strategy.

Commun Biology 5, 145 (2022)..<Read>

Gopakumar, G. et al.

Probing aqueous ions with non-local Auger relaxation

Phys Chem Chem Phys 24, 8661–8671 (2022).<Read>

Cignoni, E., Slama, V., Cupellini, L. & Mennucci, B.

Perspective: The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol

J Chem Phys 156, 120901 (2022).<Read>

Doria, S. et al.

Unravelling the ultrafast dynamics of a N-BODIPY compound

Dyes Pigments 200, 110181 (2022).<Read>

2021

Cignoni, E. et al.

A different perspective for nonphotochemical quenching in plant antenna complexes

Nat Commun 12, 7152 (2021).<Read>

Lipparini, F., Mennucci, B.

Hybrid QM/classical models: Methodological advances and new applications

Chem Phys Rev 2, 041303 (2021).<Read>

Hashem, S. Macaluso, V., Nottoli, M., Lipparini, F., Cupellini, L., Mennucci B.

From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain

Chem Sci 12, 13331–13342 (2021).<Read>

Nottoli, M., Nifosì, R., Mennucci, B., Lipparini, F.

Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

J Chem Theory Comput 17, 5661–5672 (2021).<Read>

Guido, C. A., Chrayteh, A., Scalmani, G., Mennucci, B., Jacquemin, D.

Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models.

J Chem Theory Comput 17, 5155–5164 (2021). <Read>

Burger, S.; Lipparini, F.; Gauss, J.; Stopkowicz, S.
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
J. Chem. Phys. 155, 59633 (2021). <Read>

Loos, P.-F.; Matthews, D. A.; Lipparini, F.; Jacquemin, D.
How accurate are EOM-CC4 vertical excitation energies?
J. Chem. Phys. 154, 221103 (2021). <Read>

Macaluso, V.; Hashem, S.; Nottoli, M.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics
J. Phys. Chem. B 125, 10282–10292 (2021).<Read>

Nottoli, T.; Lipparini, F.
Is there a quadruple Fe-C bond in FeC(CO)3?
Computation 9, 95 (2021). <Read>

Nottoli, M., Bondanza, M., Lipparini, F. & Mennucci, B.
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
J. Chem. Phys. 154, 184107 (2021). <Read>

Nottoli, M., Cupellini, L., Lipparini, F., Granucci, G. & Mennucci, B.
Multiscale Models for Light-Driven Processes
Annu. Rev. Phys. Chem. (2021) 72, 489–513.<Read>

Cardoso Ramos, F., Cupellini, L. & Mennucci, B.
Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence.
J. Phys. Chem. B 125, 1768–1777 (2021). <Read>

Macaluso, V., Salvadori, G., Cupellini, L. & Mennucci, B.
The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation.
Chemical Science (2021) 12, 5555-5565 <Read>

Mascoli, V. , Liguori, N., Cupellini, L., Mennucci, B., Croce, R.
Uncovering the interactions driving carotenoid binding in light-harvesting complexes.
Chemical Science (2021) 12, 5113–5122 <Read>

Nottoli, T.; Gauss, J.; Lipparini, F.
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals
Mol. Phys. , e1974590 (2021). <Read>

Pollastrini, M.; Lipparini, F.; Pasquinelli, L.; Balzano, F.; Barretta, G. U.; Pescitelli, G.; Angelici, G.
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives
J. Org. Chem. , 86, 7946–7954 (2021). <Read>

Véril, M.; Scemama, A.; Caffarel, M.; Lipparini, F.; Boggio-Pasqua, M.; Jacquemin, D.; Loos, P.-F.
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
Wiley Interdiscip. Rev. Comput. Mol. Sci. , (2021). <Read>

Bondanza, M., Jacquemin, D. & Mennucci, B.
Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems.
J. Phys. Chem. Lett. (2021) 6604–6612 <Read>

Publications 2021-2022