2025
Benetti, S.; Nottoli, T.; Xiao, Z.; Funaioli, T.; Zacchini, S.; Gasser, G.; Lipparini, F. & Marchetti, F.
Multicomponent Synthesis on a Diiron Platform of Stable Ferrabenzenes with Promising Anticancer Activity
Angewandte Chemie International Edition (2025)
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Li, B.; Murto, P.; Chowdhury, R.; Brown, L.; Han, Y.; Londi, G.; Beljonne, D.; Bronstein, H. & Friend, R. H.
Intrinsic intermolecular photoinduced charge separation in organic radical semiconductors
Nature Materials (2025)
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Capaldi, S.; Guardini, Z.; Montepietra, D.; Pagliuca, V. F.; Amelii, A.; Betti, E.; John, C.; Pedraza-González, L.; Cupellini, L.; Mennucci, B.; Bonnet, D. M. V.; Chaves-Sanjuan, A.; Dall'Osto, L. & Bassi, R.
Structural determinants for red-shifted absorption in higher-plants Photosystem I
New Phytologist, Volume 248 (2025)
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Salvadori, G., Saraceno, P., Santomieri, A., John, C., & Pedraza-González, L.
Structural and spectroscopic basis of excitation energy transfer in microbial rhodopsins binding xanthophylls
Chemical Science, Accepted manuscript (2025)
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Nottoli, T.; Lapi, L.; Alessandro, R.; Giannì, I; Pes, F. & Lipparini, F.
An Efficient and Robust Implementation of CASSCF Linear Response Theory
J. Phys. Chem. A (2025)
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Cascone, M.; Mazzeo, P.; Cupellini, L. & Mennucci, B.
Multiscale Simulation of Photoinduced Electron Transfer in Cryptochrome 4 from European Robin and Pigeon Indicates a Conserved Dynamics
Journal of Physical Chemistry Letters (2025)
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Loos, P.-F.; Boggio-Pasqua, M.; Blondel, A.; Lipparini, F. & Jacquemin, D.
QUEST Database of Highly-Accurate Excitation Energies
Journal of Chemical Theory and Computation, 21(16), pp. 8010–8033 (2025)
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Laura Baliulyte, L.; Urniezius, E.; Bubilaitis, V.; Macernis, M.; Cupellini, L. & Abramavicius, D.
Origins of curvature in meso-tetra(4-sulfonatophenyl) porphine aggregation: molecular dynamics and electronic spectroscopy
Mol. Syst. Des. Eng.,10, 635-648 (2025)
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Sheppard, D. I.; Espinoza-Corral, R.; Lechno-Yossef, S.; Sutter, M.; Arcidiacono, A.; Cignoni, E.; Cupellini, L.; Mennucci, B. & Kerfeld, C. A.
N-Terminal domain homologs of the orange carotenoid protein increase quenching of cyanobacterial phycobilisomes
Plant Physiology, Volume 198, Issue 1 (2025)
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Kulkarni, C.; Gestsson, H. O.; Cupellini, L.; Mennucci, B. & Olaya-Castro, A.
Theory of photosynthetic membrane influence on B800-B850 energy transfer in the LH2 complex
Biophysical Journal, Volume 124, Issue 5 (2025)
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Thomas J. Ugras, T. J.; Carson, R. B.; Lynch, R. P.; Li, H.; Yao, Y.; Cupellini, L.; Page, K. A.; Wang, D.; Arbe, A.; Bals, S.; Smieska, L.; Woll, A. R.; Arteaga, O.; Jávorfi, T.; Siligardi, G.; Pescitelli, G.; Weinstein, S. J. & Robinson, R. D.
Transforming achiral semiconductors into chiral domains with exceptional circular dichroism
Science, Vol 387, Issue 6733 (2025)
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Gonzalo, D.; Cupellini, L. & Curutchet, C.
On the breakdown of Förster energy transfer theory due to solvent effects: atomistic simulations unveil distance-dependent dielectric screening in calmodulin
Chem. Sci.,16, 3693-3704 (2025)
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Di Prima, D.; Pedraza-González, L.; Reinholdt, P.; Kongsted, J. & Mennucci, B.
Fluorescent Rhodopsins: A Challenging Test for Cost-Effective QM/MM Approaches
The Journal of Physical Chemistry A (2025)
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Cunha, R.D.; Romero-Téllez, S.; Lipparini, F.; Luque, F.J. & Curutchet, C.
Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO-MST Continuum Solvation Model
Journal of Computational Chemistry, 46(2), e70027 (2025)
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Nottoli, T.; Bondanza, M.; Lipparini, F. & Mennucci, B.
A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour
J. Comput. Chem. (2025)
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