Theoretical and computational chemist, prof at University of Pisa. Piano and photography enthusiast. (Find me at that other site 🦋 )
Joined July 2018
- Tweets 175
- Following 457
- Followers 719
- Likes 27,372
5 Photos and videos
Pinned Tweet
5 Nov 2024
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
4 Nov 2024
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
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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.…
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Lorenzo Cupellini retweeted
4 Sep 2025
Molecolab at #ESPCongress2025 @EurSocPhotobiol
molecolab.dcci.unipi.it/mole…
@LCupellini Laura Pedraza and @pierma_saraceno
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Lorenzo Cupellini retweeted
28 Aug 2025
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
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Lorenzo Cupellini retweeted
18 Dec 2024
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
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9 Oct 2024
Congratulations @BMennucci !
8 Oct 2024
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
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Lorenzo Cupellini retweeted
30 Jul 2024
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
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Lorenzo Cupellini retweeted
1 Jun 2024
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
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Lorenzo Cupellini retweeted
30 Apr 2024
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…
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Lorenzo Cupellini retweeted
25 Apr 2024
Dear network, please help us RT🙏🫶
we are looking for an experienced hands-on ultrafast time-resolved spectroscopist for an open postdoc position in our group to develop together novel tools for photosynthesis and bioenergetics🌷🌞
25 Apr 2024
📢WE'RE HIRING! ICFO's Photon Harvesting in Plants and Biomolecules group led by Prof Nicoletta Liguori (@nikinikki87) offering a #postdoctoral position in novel ultrafast spectroscopy methods for photosynthesis and bioenergetics.
Send your applications👉 jobs.icfo.eu/?detail=895
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17 Apr 2024
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…
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9 Apr 2024
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
7 Apr 2024
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
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Lorenzo Cupellini retweeted
14 Nov 2023
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
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Lorenzo Cupellini retweeted
29 Feb 2024
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!
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Lorenzo Cupellini retweeted
29 Feb 2024
Elena presenting her talk at #virapid2024 @virapid
She shows how to compute & simulate transient absorption spectra for light-harvesting complexes with #compchem #machinelearning
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Lorenzo Cupellini retweeted
27 Feb 2024
Patrizia's poster at #virapid2024 @virapid in Vienna.
Efficient excited-state dynamics with polarizable QM/MM! @patrizia_mazzeo
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Lorenzo Cupellini retweeted
27 Feb 2024
At today's poster session of #virapid2024 @virapid @AArcidiacono_ presented her poster on the photochemistry of Orange Carotenoid Protein
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15 Nov 2023
For the first time, we set up a #compchem first-principles strategy to simulate the transient absorption #spectroscopy of light-harvesting complexes in 🍃☀️#photosynthesis
We also got a few ideas for analyzing energy transfer pathways 🔃
Congrats! @pierma_saraceno and @slamavl
14 Nov 2023
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
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Lorenzo Cupellini retweeted
26 Oct 2023
Check out our new J. Phys. Chem. Lett. paper on accelerating Born Oppenheimer MD - with no compromises on energy conservation!
@fedepse @patrizia_mazzeo @Fil_Lipparini @JPhysChem
26 Oct 2023
A Quasi Time-reversible guess for Born-Oppenheimer MD that affords energy conservation and outperforms even our latest G-Ext? Check it out (Open Access) on J. Phys. Chem. Lett.!
@fedepse @patrizia_mazzeo @ChemUniPi @JPhysChem #compchem
doi.org/10.1021/acs.jpclett.…
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