Salvadori, G.; Macaluso, V.; Pellicci, G.; Cupellini, L.; Granucci, G. & Mennucci, B.
Protein control of photochemistry and transient intermediates in phytochromes
Nat. Commun. 13, 6838 (2022)

Guarnetti Prandi, I.; Sláma, V.; Pecorilla, C.; Cupellini, L. & Mennucci, B.
Structure of the stress-related LHCSR1 complex determined by an integrated computational strategy
Commun. Biol. 5, 145 (2022)

Barbatti, M.; Bondanza, M.; Crespo-Otero, R.; Demoulin, B.; Dral, P. O.; Granucci, G.; Kossoski, F.; Lischka, H.; Mennucci, B.; Mukherjee, S.; Pederzoli, M.; Persico, M.; Pinheiro Jr, M.; Pittner, J.; Plasser, F.; Sangiogo Gil, E. & Stojanovic, L.
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
J. Chem. Theory Comput. 18,6851-6865 (2022)

Bondanza, M.; Demoulin, B.; Lipparini, F.; Barbatti, M. & Mennucci, B.
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation
J. Phys. Chem. A 126,6780-6789 (2022)

Nottoli, M.; Mikhalev, A.; Stamm, B. & Lipparini, F.
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
J. Phys. Chem. B 126,8827-8837 (2022)

Nottoli, T.; Burger, S.; Stopkowicz, S.; Gauss, J. & Lipparini, F.
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
J. Chem. Phys. 157, 084122 (2022)

Loos, P.-F.; Lipparini, F.; Matthews, D. A.; Blondel, A. & Jacquemin, D.
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
J. Chem. Theory Comput. 18, 4418-4427 (2022)

Salomon, T.; Brackertz, S.; Asvany, O.; Savić, I.; Gerlich, D.; Harding, M. E.; Lipparini, F.; Gauss, J.; Van Der Avoird, A. & Schlemmer, S.
The He- H 3 + complex. II. Infrared predissociation spectrum and energy term diagram
J. Chem. Phys. 156, 144308 (2022)

Harding, M. E.; Lipparini, F.; Gauss, J.; Gerlich, D.; Schlemmer, S. & Van Der Avoird, A.
The He- H 3 + complex. I. Vibration-rotation-tunneling states and transition probabilities
J. Chem. Phys. 156, 144307 (2022)

Mancini, G.; Fusè, M.; Lipparini, F.; Nottoli, M.; Scalmani, G. & Barone, V.
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters
J. Chem. Theory Comput. 18,2479-2493 (2022)

Górecki, M.; Lipparini, F.; Albano, G.; Jávorfi, T.; Hussain, R.; Siligardi, G.; Pescitelli, G. & Di Bari, L.
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties
Chem. Eur. J. 28, e202103632 (2022)

Reinholdt, P.; Kongsted, J. & Lipparini, F.
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding
J. Chem. Theory Comput. 18,344-356 (2022)

Giannini, S.; Peng, W.-T.; Cupellini, L.; Padula, D.; Carof, A. & Blumberger, J.
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
Nat. Commun. 13, 2755 (2022)

Cupellini, L.; Qian, P.; Nguyen-Phan, T. C.; Gardiner, A. T. & Cogdell, R. J.
Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex
Photosynth. Res., (2022)

Accomasso, D.; Arslancan, S.; Cupellini, L.; Granucci, G. & Mennucci, B.
Ultrafast Excited-State Dynamics of Carotenoids and the Role of the SXState
J. Phys. Chem. Lett. 13,6762-6769 (2022)

Cignoni, E.; Cupellini, L. & Mennucci, B.
A fast method for electronic couplings in embedded multichromophoric systems
J. Phys. Condens. Matter 34, 304004 (2022)

Doria, S.; Taddei, M.; Cupellini, L.; Biagiotti, G.; Bartolini, P.; Bussotti, L.; Cicchi, S.; Foggi, P.; Mennucci, B. & Di Donato, M.
Unravelling the ultrafast dynamics of a N-BODIPY compound
Dyes Pigm. 200, 110181 (2022)

Cignoni, E.; Slama, V.; Cupellini, L. & Mennucci, B.
The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol
J. Chem. Phys. 156, 120901 (2022)

Gopakumar, G.; Muchová, E.; Unger, I.; Malerz, S.; Trinter, F.; Öhrwall, G.; Lipparini, F.; Mennucci, B.; Céolin, D.; Caleman, C.; Wilkinson, I.; Winter, B.; Slavíček, P.; Hergenhahn, U. & Björneholm, O.
Probing aqueous ions with non-local Auger relaxation
Phys. Chem. Chem. Phys. 24,8661-8671 (2022)

Nottoli, M.; Mazzeo, P.; Lipparini, F.; Cupellini, L. & Mennucci, B.
A ΔSCF model for excited states within a polarisable embedding
Mol. Phys., e2089605 (2022)

Pollastrini, M.; Pasquinelli, L.; Górecki, M.; Balzano, F.; Cupellini, L.; Lipparini, F.; Uccello Barretta, G.; Marchetti, F.; Pescitelli, G. & Angelici, G.
A Unique and Stable Polyproline i Helix Sorted out from Conformational Equilibrium by Solvent Polarity
J. Org. Chem. 87,13715-13725 (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).



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)

Bondanza, M.; Jacquemin, D. & Mennucci, B.
Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems
J. Phys. Chem. Lett. 12,6604-6612 (2021)

Mennucci, B.
Multiscale strategies for describing environment effects: From solvents to biomatrices
Green Chem. Comput. Chem. ,263-279 (2021)

Polack, É.; Dusson, G.; Stamm, B. & Lipparini, F.
Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics
J. Chem. Theory Comput. 17, 6965-6973 (2021)

Nottoli, T.; Gauss, J. & Lipparini, F.
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
J. Chem. Theory Comput. 17, 6819-6831 (2021)

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

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. 11, e1517 (2021)

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, 0059633 (2021)

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)

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

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. 119, e1974590 (2021)

Macii, F.; Cupellini, L.; Stifano, M.; Santolaya, J.; Pérez-Arnaiz, C.; Pucci, A.; Barone, G.; García, B.; Busto, N. & Biver, T.
Combined spectroscopic and theoretical analysis of the binding of a water-soluble perylene diimide to DNA/RNA polynucleotides and G-quadruplexes
Spectrochim. Acta - A: Mol. Biomol. Spectrosc. 260, 119914 (2021)

Cignoni, E.; Lapillo, M.; Cupellini, L.; Acosta-Gutiérrez, S.; Gervasio, F. L. & Mennucci, B.
A different perspective for nonphotochemical quenching in plant antenna complexes
Nat. Commun. 12, 7152 (2021)

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)

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)

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)

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
Chem. Sci. 12,5555-5565 (2021)

Mascoli, V.; Liguori, N.; Cupellini, L.; Elias, E.; Mennucci, B. & Croce, R.
Uncovering the interactions driving carotenoid binding in light-harvesting complexes
Chem. Sci. 12,5113-5122 (2021)

Ramos, F. C.; 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)

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)


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