Publications 2021-2022

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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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Reinholdt, P.; Kongsted, J. & Lipparini, F.
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding
J. Chem. Theory Comput. 18,344-356 (2022)
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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)
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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)
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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)
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Cignoni, E.; Cupellini, L. & Mennucci, B.
A fast method for electronic couplings in embedded multichromophoric systems
J. Phys. Condens. Matter 34, 304004 (2022)
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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)
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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)
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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)
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Nottoli, M.; Mazzeo, P.; Lipparini, F.; Cupellini, L. & Mennucci, B.
A ΔSCF model for excited states within a polarisable embedding
Mol. Phys., e2089605 (2022)
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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)
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