| Year |
Citation |
Score |
| 2024 |
Sauer PV, Cupellini L, Sutter M, Bondanza M, Domínguez Martin MA, Kirst H, Bína D, Koh AF, Kotecha A, Greber BJ, Nogales E, Polívka T, Mennucci B, Kerfeld CA. Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes. Science Advances. 10: eadk7535. PMID 38578996 DOI: 10.1126/sciadv.adk7535 |
0.35 |
|
| 2024 |
Cignoni E, Suman D, Nigam J, Cupellini L, Mennucci B, Ceriotti M. Electronic Excited States from Physically Constrained Machine Learning. Acs Central Science. 10: 637-648. PMID 38559300 DOI: 10.1021/acscentsci.3c01480 |
0.512 |
|
| 2024 |
Bondanza M, Nottoli T, Nottoli M, Cupellini L, Lipparini F, Mennucci B. The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics. The Journal of Chemical Physics. 160. PMID 38557842 DOI: 10.1063/5.0198251 |
0.795 |
|
| 2024 |
Accomasso D, Londi G, Cupellini L, Mennucci B. The nature of carotenoid S* state and its role in the nonphotochemical quenching of plants. Nature Communications. 15: 847. PMID 38286840 DOI: 10.1038/s41467-024-45090-9 |
0.549 |
|
| 2023 |
Pedraza-González L, Accomasso D, Cupellini L, Granucci G, Mennucci B. Ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 38151602 DOI: 10.1007/s43630-023-00518-x |
0.62 |
|
| 2023 |
Saraceno P, Sláma V, Cupellini L. First-principles simulation of excitation energy transfer and transient absorption spectroscopy in the CP29 light-harvesting complex. The Journal of Chemical Physics. 159. PMID 37962444 DOI: 10.1063/5.0170295 |
0.835 |
|
| 2023 |
Salvadori G, Mazzeo P, Accomasso D, Cupellini L, Mennucci B. Deciphering Photoreceptors Through Atomistic Modeling from Light Absorption to Conformational Response. Journal of Molecular Biology. 168358. PMID 37944793 DOI: 10.1016/j.jmb.2023.168358 |
0.573 |
|
| 2023 |
Arcidiacono A, Accomasso D, Cupellini L, Mennucci B. How orange carotenoid protein controls the excited state dynamics of canthaxanthin. Chemical Science. 14: 11158-11169. PMID 37860660 DOI: 10.1039/d3sc02662k |
0.508 |
|
| 2023 |
Sláma V, Cupellini L, Mascoli V, Liguori N, Croce R, Mennucci B. Origin of Low-Lying Red States in the Lhca4 Light-Harvesting Complex of Photosystem I. The Journal of Physical Chemistry Letters. 14: 8345-8352. PMID 37702053 DOI: 10.1021/acs.jpclett.3c02091 |
0.807 |
|
| 2023 |
Hashem S, Alteri GB, Cupellini L, Mennucci B. Integrated Computational Study of the Light-Activated Structure of the AppA BLUF Domain and Its Spectral Signatures. The Journal of Physical Chemistry. A. 127: 5065-5074. PMID 37280191 DOI: 10.1021/acs.jpca.3c02385 |
0.588 |
|
| 2023 |
Pedraza-González L, Cignoni E, D'Ascenzi J, Cupellini L, Mennucci B. How the pH Controls Photoprotection in the Light-Harvesting Complex of Mosses. Journal of the American Chemical Society. PMID 36961522 DOI: 10.1021/jacs.3c00377 |
0.568 |
|
| 2023 |
Serrano-Chacón I, Mir B, Cupellini L, Colizzi F, Orozco M, Escaja N, González C. pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs. Journal of the American Chemical Society. PMID 36745195 DOI: 10.1021/jacs.2c13043 |
0.408 |
|
| 2023 |
Mazzeo P, Hashem S, Lipparini F, Cupellini L, Mennucci B. Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor. The Journal of Physical Chemistry Letters. 1222-1229. PMID 36716231 DOI: 10.1021/acs.jpclett.2c03797 |
0.748 |
|
| 2023 |
Cignoni E, Cupellini L, Mennucci B. Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes. Journal of Chemical Theory and Computation. PMID 36701385 DOI: 10.1021/acs.jctc.2c01044 |
0.55 |
|
| 2022 |
Salvadori G, Macaluso V, Pellicci G, Cupellini L, Granucci G, Mennucci B. Protein control of photochemistry and transient intermediates in phytochromes. Nature Communications. 13: 6838. PMID 36369284 DOI: 10.1038/s41467-022-34640-8 |
0.812 |
|
| 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. The Journal of Organic Chemistry. PMID 36242553 DOI: 10.1021/acs.joc.2c01377 |
0.598 |
|
| 2022 |
Accomasso D, Arslancan S, Cupellini L, Granucci G, Mennucci B. Ultrafast Excited-State Dynamics of Carotenoids and the Role of the S State. The Journal of Physical Chemistry Letters. 6762-6769. PMID 35852936 DOI: 10.1021/acs.jpclett.2c01555 |
0.559 |
|
| 2022 |
Cupellini L, Qian P, Nguyen-Phan TC, Gardiner AT, Cogdell RJ. Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex. Photosynthesis Research. PMID 35672557 DOI: 10.1007/s11120-022-00925-8 |
0.375 |
|
| 2022 |
Sláma V, Cupellini L, Mennucci B. Excitonic Nature of Carotenoid-Phthalocyanine Dyads and Its Role in Transient Absorption Spectra. Acs Physical Chemistry Au. 2: 206-215. PMID 35637783 DOI: 10.1021/acsphyschemau.1c00049 |
0.822 |
|
| 2022 |
Cignoni E, Cupellini L, Mennucci B. A fast method for electronic couplings in embedded multichromophoric systems. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 35552268 DOI: 10.1088/1361-648X/ac6f3c |
0.551 |
|
| 2022 |
Cignoni E, Slama V, Cupellini L, Mennucci B. The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol. The Journal of Chemical Physics. 156: 120901. PMID 35364859 DOI: 10.1063/5.0086275 |
0.805 |
|
| 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. Communications Biology. 5: 145. PMID 35177775 DOI: 10.1038/s42003-022-03083-8 |
0.813 |
|
| 2021 |
Cignoni E, Lapillo M, Cupellini L, Acosta-Gutiérrez S, Gervasio FL, Mennucci B. A different perspective for nonphotochemical quenching in plant antenna complexes. Nature Communications. 12: 7152. PMID 34887401 DOI: 10.1038/s41467-021-27526-8 |
0.573 |
|
| 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. Chemical Science. 12: 13331-13342. PMID 34777752 DOI: 10.1039/d1sc03000k |
0.791 |
|
| 2021 |
Macaluso V, Hashem S, Nottoli M, Lipparini F, Cupellini L, Mennucci B. Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. The Journal of Physical Chemistry. B. PMID 34476939 DOI: 10.1021/acs.jpcb.1c05753 |
0.793 |
|
| 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. Chemical Science. 12: 5555-5565. PMID 34168792 DOI: 10.1039/d1sc00186h |
0.81 |
|
| 2021 |
Mascoli V, Liguori N, Cupellini L, Elias E, Mennucci B, Croce R. Uncovering the interactions driving carotenoid binding in light-harvesting complexes. Chemical Science. 12: 5113-5122. PMID 34163750 DOI: 10.1039/d1sc00071c |
0.543 |
|
| 2021 |
Cardoso Ramos F, Cupellini L, Mennucci B. Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence. The Journal of Physical Chemistry. B. PMID 33566620 DOI: 10.1021/acs.jpcb.0c10834 |
0.536 |
|
| 2021 |
Nottoli M, Cupellini L, Lipparini F, Granucci G, Mennucci B. Multiscale Models for Light-Driven Processes. Annual Review of Physical Chemistry. PMID 33561359 DOI: 10.1146/annurev-physchem-090419-104031 |
0.809 |
|
| 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 Chemical Science. 12: 5555-5565. DOI: 10.1039/D1SC00186H |
0.753 |
|
| 2020 |
Bondanza M, Cupellini L, Faccioli P, Mennucci B. Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics. Journal of the American Chemical Society. PMID 33332967 DOI: 10.1021/jacs.0c10461 |
0.594 |
|
| 2020 |
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. The Journal of Chemical Physics. 153: 184113. PMID 33187428 DOI: 10.1063/5.0022677 |
0.511 |
|
| 2020 |
Cupellini L, Lipparini F, Cao J. Absorption and Circular Dichroism Spectra of Molecular Aggregates with the Full Cumulant Expansion. The Journal of Physical Chemistry. B. PMID 32901476 DOI: 10.1021/Acs.Jpcb.0C05180 |
0.669 |
|
| 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. Biochimica Et Biophysica Acta. Bioenergetics. 148282. PMID 32721398 DOI: 10.1016/J.Bbabio.2020.148282 |
0.634 |
|
| 2020 |
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 : Pccp. 22: 16783-16795. PMID 32662461 DOI: 10.1039/D0Cp02492A |
0.819 |
|
| 2020 |
Bondanza M, Nottoli M, Cupellini L, Lipparini F, Mennucci B. Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? Physical Chemistry Chemical Physics : Pccp. PMID 32588851 DOI: 10.1039/D0Cp02119A |
0.802 |
|
| 2020 |
Macaluso V, Cupellini L, Salvadori G, Lipparini F, Mennucci B. Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome. Physical Chemistry Chemical Physics : Pccp. PMID 32255458 DOI: 10.1039/D0Cp00372G |
0.804 |
|
| 2020 |
Cupellini L, Calvani D, Jacquemin D, Mennucci B. Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants. Nature Communications. 11: 662. PMID 32005811 DOI: 10.1038/S41467-020-14488-6 |
0.637 |
|
| 2020 |
Hashem S, Cupellini L, Lipparini F, Mennucci B. A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein Molecular Physics. DOI: 10.1080/00268976.2020.1771449 |
0.713 |
|
| 2020 |
Domenichini E, Doria S, Di Donato M, Cupellini L, Biagiotti G, Iagatti A, Bussotti L, Mennucci B, Cicchi S, Foggi P. Steric hindrances and spectral distributions affecting energy transfer rate: A comparative study on specifically designed donor-acceptor pairs Dyes and Pigments. 174: 108010. DOI: 10.1016/J.Dyepig.2019.108010 |
0.579 |
|
| 2020 |
Bondanza M, Cupellini L, Lipparini F, Mennucci B. The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein Chem. 6: 187-203. DOI: 10.1016/J.Chempr.2019.10.014 |
0.732 |
|
| 2019 |
Cardoso Ramos F, Nottoli M, Cupellini L, Mennucci B. The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling. Chemical Science. 10: 9650-9662. PMID 32055335 DOI: 10.1039/C9Sc02886B |
0.825 |
|
| 2019 |
Cupellini L, Bondanza M, Nottoli M, Mennucci B. Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation. Biochimica Et Biophysica Acta. Bioenergetics. PMID 31386831 DOI: 10.1016/J.Bbabio.2019.07.004 |
0.826 |
|
| 2019 |
Segatta F, Cupellini L, Garavelli M, Mennucci B. Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems. Chemical Reviews. PMID 31276384 DOI: 10.1021/Acs.Chemrev.9B00135 |
0.615 |
|
| 2019 |
Cupellini L, Wityk P, Mennucci B, Rak J. Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories. Physical Chemistry Chemical Physics : Pccp. PMID 30729242 DOI: 10.1039/C8Cp07700B |
0.522 |
|
| 2019 |
Guazzelli E, Martinelli E, Galli G, Cupellini L, Jurinovich S, Mennucci B. Single-chain self-folding in an amphiphilic copolymer: An integrated experimental and computational study Polymer. 161: 33-40. DOI: 10.1016/J.Polymer.2018.12.004 |
0.534 |
|
| 2018 |
Iacopino S, Jurinovich S, Cupellini L, Piccinini L, Cardarelli F, Perata P, Mennucci B, Giuntoli B, Licausi F. A synthetic oxygen sensor for plants based on animal hypoxia signalling. Plant Physiology. PMID 30459266 DOI: 10.1104/Pp.18.01003 |
0.456 |
|
| 2018 |
Cupellini L, Caprasecca S, Guido CA, Müh F, Renger T, Mennucci B. Coupling to Charge Transfer States Is the Key to Modulate the Optical Bands for Efficient Light-Harvesting in Purple Bacteria. The Journal of Physical Chemistry Letters. PMID 30449098 DOI: 10.1021/Acs.Jpclett.8B03233 |
0.589 |
|
| 2018 |
Doria S, Lapini A, Di Donato M, Righini R, Azzaroli N, Iagatti A, Caram JR, Sinclair TS, Cupellini L, Jurinovich S, Mennucci B, Zanotti G, Paoletti AM, Pennesi G, Foggi P. Understanding the influence of disorder on the exciton dynamics and energy transfer in Zn-phthalocyanine H-aggregates. Physical Chemistry Chemical Physics : Pccp. 20: 22331-22341. PMID 30124697 DOI: 10.1039/C8Cp02172D |
0.588 |
|
| 2018 |
Meneghin E, Volpato A, Cupellini L, Bolzonello L, Jurinovich S, Mascoli V, Carbonera D, Mennucci B, Collini E. Coherence in carotenoid-to-chlorophyll energy transfer. Nature Communications. 9: 3160. PMID 30089871 DOI: 10.1038/S41467-018-05596-5 |
0.605 |
|
| 2018 |
Loco D, Jurinovich S, Cupellini L, Menger MFSJ, Mennucci B. The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 29577138 DOI: 10.1039/C8Pp00033F |
0.806 |
|
| 2018 |
Nottoli M, Jurinovich S, Cupellini L, Gardiner AT, Cogdell R, Mennucci B. The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria. Photosynthesis Research. PMID 29502240 DOI: 10.1007/S11120-018-0492-1 |
0.816 |
|
| 2018 |
Ianeselli A, Orioli S, Spagnolli G, Faccioli P, Cupellini L, Jurinovich S, Mennucci B. The atomic detail of protein folding revealed by an ab initio reappraisal of circular dichroism. Journal of the American Chemical Society. PMID 29473417 DOI: 10.1021/Jacs.7B12399 |
0.581 |
|
| 2018 |
Curutchet C, Cupellini L, Kongsted J, Corni S, Frediani L, Steindal AH, Guido CA, Scalmani G, Mennucci B. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. Journal of Chemical Theory and Computation. PMID 29439575 DOI: 10.1021/Acs.Jctc.7B00912 |
0.59 |
|
| 2018 |
Shiraogawa T, Ehara M, Jurinovich S, Cupellini L, Mennucci B. Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems. Journal of Computational Chemistry. PMID 29384204 DOI: 10.1002/Jcc.25169 |
0.554 |
|
| 2018 |
Azarias C, Cupellini L, Belhboub A, Mennucci B, Jacquemin D. Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle. Physical Chemistry Chemical Physics : Pccp. PMID 29299558 DOI: 10.1039/C7Cp06814J |
0.618 |
|
| 2018 |
Caprasecca S, Cupellini L, Jurinovich S, Loco D, Lipparini F, Mennucci B. A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2264-6 |
0.784 |
|
| 2018 |
Cupellini L, Corbella M, Mennucci B, Curutchet C. Electronic energy transfer in biomacromolecules Wires Computational Molecular Science. 9. DOI: 10.1002/Wcms.1392 |
0.488 |
|
| 2018 |
Loco D, Cupellini L. Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review International Journal of Quantum Chemistry. 119: e25726. DOI: 10.1002/Qua.25726 |
0.783 |
|
| 2017 |
Cupellini L, Giannini S, Mennucci B. Electron and excitation energy transfers in covalently linked donor-acceptor dyads: mechanisms and dynamics revealed using quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 20: 395-403. PMID 29210394 DOI: 10.1039/C7Cp07002K |
0.589 |
|
| 2017 |
Jurinovich S, Cupellini L, Guido CA, Mennucci B. EXAT: EXcitonic analysis tool. Journal of Computational Chemistry. PMID 29151259 DOI: 10.1002/Jcc.25118 |
0.585 |
|
| 2017 |
Segatta F, Cupellini L, Jurinovich S, Mukamel S, Dapor M, Taioli S, Garavelli M, Mennucci B. A quantum chemical interpretation of two-dimensional electronic spectroscopy of Light-Harvesting complexes. Journal of the American Chemical Society. PMID 28513172 DOI: 10.1021/Jacs.7B02130 |
0.643 |
|
| 2017 |
Azarias C, Russo R, Cupellini L, Mennucci B, Jacquemin D. Modeling excitation energy transfer in multi-BODIPY architectures. Physical Chemistry Chemical Physics : Pccp. PMID 28197587 DOI: 10.1039/C7Cp00427C |
0.581 |
|
| 2016 |
Fihey A, Russo R, Cupellini L, Jacquemin D, Mennucci B. Is energy transfer limiting multiphotochromism? answers from ab initio quantifications. Physical Chemistry Chemical Physics : Pccp. PMID 28009859 DOI: 10.1039/C6Cp07458H |
0.6 |
|
| 2016 |
Cupellini L, Jurinovich S, Campetella M, Caprasecca S, Guido CA, Kelly SM, Gardiner AT, Cogdell R, Mennucci B. An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence. The Journal of Physical Chemistry. B. PMID 27791372 DOI: 10.1021/Acs.Jpcb.6B06585 |
0.61 |
|
| 2016 |
Cupellini L, Jurinovich S, Prandi IG, Caprasecca S, Mennucci B. Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations. Physical Chemistry Chemical Physics : Pccp. PMID 27052105 DOI: 10.1039/C6Cp01437B |
0.61 |
|
| 2016 |
Iagatti A, Cupellini L, Biagiotti G, Caprasecca S, Fedeli S, Lapini A, Ussano E, Cicchi S, Foggi P, Marcaccio M, Mennucci B, Di Donato M. Efficient Photoinduced Charge Separation in a BODIPY–C60 Dyad The Journal of Physical Chemistry C. 120: 16526-16536. DOI: 10.1021/Acs.Jpcc.6B05738 |
0.558 |
|
| 2015 |
Andreussi O, Caprasecca S, Cupellini L, Guarnetti-Prandi I, Guido CA, Jurinovich S, Viani L, Mennucci B. Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles. The Journal of Physical Chemistry. A. 119: 5197-206. PMID 25419640 DOI: 10.1021/Jp509870B |
0.582 |
|
| 2014 |
Cupellini L, Amovilli C, Mennucci B. Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects? The Journal of Physical Chemistry. B. PMID 25302770 DOI: 10.1021/Jp507962N |
0.595 |
|
| Show low-probability matches. |