Theoretical and computational chemist, prof at University of Pisa. Piano and photography enthusiast. (Find me at that other site 🦋 )
Joined July 2018
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I'm very happy that this work is finally out!
We showed that a simple ML/MM interaction ansatz can deliver great results for excited-state dynamics in different solvents! @patrizia_mazzeo @AArcidiacono_ @ECignoni
Electrostatic embedding #moleculardynamics with #machinelearning!
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Check out our new #openaccess @digital_rsc, where @patrizia_mazzeo built a machinery to run ML/MM simulations for ground and excited state:
doi.org/10.1039/D4DD00295D
#MLMM #protontransfer #compchem #molecolab
Shedding far-red light 🏮 on photosynthesis? With multiscale QM methods in our new @JPhysChem B article!
We investigate the low-energy states of the far-red PSII in cyanobacteria , and assign them to specific pigments!
doi.org/10.1021/acs.jpcb.6c0… #OpenAccess @SamueleGiannin2
In this great new effort by @BeElena15 we investigate how Photosystem I of plants balances the capture of red light with the efficient energy transfer to the reaction center!
Plant Photosystem I under a quantum chemical lens 🔎: a story of fine balance between light harvesting and energy transfer efficiency. 🌿
Discover the story in our new paper: #openaccess
doi.org/10.1021/jacsau.6c005…
@BeElena15 @LCupellini
Lorenzo Cupellini retweeted
Why is energy transfer from salinixanthin to retinal suppressed in the Kin4B8 xanthorhodopsin? Our new paper digs into this: have a look!
#openaccess @GSalvadori7 Laura Pedraza-González
doi.org/10.1021/acs.jpclett.…
Lorenzo Cupellini retweeted
Molecolab at #ESPCongress2025 @EurSocPhotobiol
molecolab.dcci.unipi.it/mole…
@LCupellini Laura Pedraza and @pierma_saraceno
Lorenzo Cupellini retweeted
Mariastella's work on the electron transfer in the cryptochrome of birds has been selected as the front cover of today’s issue of @JPhysChem Letters!
doi.org/10.1021/acs.jpclett.… with @LCupellini @patrizia_mazzeo
@ACSPublications #MyACSCover
Lorenzo Cupellini retweeted
Our computational study on a fatty acid photodecarboxylase is out in @JACS_Au #openaccess.
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Check out what drives the electron-transfer and decarboxylation in this exciting #photoenzyme!
pubs.acs.org/doi/10.1021/jac…
#QMMM #molecolab #compchem #photobiocatalysis
@LondiGiacomo
Congratulations @BMennucci !
Prof. Benedetta Mennucci was appointed as corresponding member to the “Accademia Nazionale dei Lincei”!
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Congratulations boss!!
@BMennucci
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➡️lincei.it/it/node/11019
#molecolab #moleconews #compchem #theoreticalchemistry
Lorenzo Cupellini retweeted
Very excited to have this paper out, where we show that using a polarizable embedding makes a *qualitative* difference when computing optical rotation! Check it out: #compchem #AMOEBA #OpticalRotation
pubs.acs.org/doi/10.1021/acs…
@LCupellini @chiarapelosi_12 @MicheleNottoli1
Lorenzo Cupellini retweeted
A new approach combining machine learning and molecular dynamics allows first-principles simulations of excitation energy transfer and transient absorption in the major LHCII antenna complex of plants. @MolecolabPisa @Lcupellini
go.acs.org/9C5
Lorenzo Cupellini retweeted
Can we use #machinelearning to understand solvatochromism?
In our new #openaccess @JPhysChem, @AArcidiacono_ combined supervised and unsupervised ML with QM/MM calculations to investigate carotenoid excited states in different environments. doi.org/10.1021/acs.jpca.4c0…
How does a giant antenna complex funnel energy? With @TjaartKrueger @michal_gwizdala we learnt some lessons from the cyanobacterial! With #compchem we resolved terminal emitters and excited-state equilibration in phycobilisome cores.
#preprint at doi.org/10.26434/chemrxiv-20…
Thanks to @paulvictorsauer Markus Sutter, @NogalesLab @TinaDomnguez and everyone involved for the amazing collaboration! Structural biology and #compchem can really complement each other for the study of #photosynthesis
One step closer to understanding photoprotection in cyanobacteria. Great collaboration with @paulvictorsauer @NogalesLab and Kerfeld lab!
We use high-res #CryoEM and #compchem QM calculations to uncover phycobilisome quenching by OCP. doi.org/10.1126/sciadv.adk75… #OpenAccess
Lorenzo Cupellini retweeted
Exciton dynamics and femtosecond spectroscopy simulations of large multichromophoric systems?
Check out our new @JChemPhys paper, where @pierma_saraceno provided a first-principles simulation of transient absorption spectroscopy of CP29!
doi.org/10.1063/5.0170295
Lorenzo Cupellini retweeted
Tackling excited-state #machinelearning predictions with a hybrid model: @ECignoni and @Divya_Suman14 combined ML predictions of molecular Hamiltonians with time-dependent linear response!
doi.org/10.1021/acscentsci.3…
Fantastic collaboration with @lab_COSMO!
Lorenzo Cupellini retweeted
Elena presenting her talk at #virapid2024 @virapid
She shows how to compute & simulate transient absorption spectra for light-harvesting complexes with #compchem #machinelearning
Lorenzo Cupellini retweeted
Patrizia's poster at #virapid2024 @virapid in Vienna.
Efficient excited-state dynamics with polarizable QM/MM! @patrizia_mazzeo
Lorenzo Cupellini retweeted
At today's poster session of #virapid2024 @virapid @AArcidiacono_ presented her poster on the photochemistry of Orange Carotenoid Protein
