Lorenzo Cupellini

Theoretical and computational chemist, prof at University of Pisa. Piano and photography enthusiast. (Find me at that other site 🦋 )

[Lorenzo Cupellini @LCupellini]

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

[Molecolab Pisa @MolecolabPisa]

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:

https://t.co/g2Zw6yPIKD

#MLMM #protontransfer #compchem #molecolab

[Molecolab Pisa @MolecolabPisa]

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
https://t.co/BZMsUalVh6

[Lorenzo Cupellini @LCupellini]

@giovannini_t @ERC_Research @unitorvergata Congratulations Tommaso! Well deserved!

[Molecolab Pisa @MolecolabPisa]

Molecolab at #ESPCongress2025 @EurSocPhotobiol

https://t.co/zFoq7qQHMV

@LCupellini Laura Pedraza and @pierma_saraceno

[Molecolab Pisa @MolecolabPisa]

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!
https://t.co/VlYyB2q408 with @LCupellini @patrizia_mazzeo
@ACSPublications #MyACSCover

[Molecolab Pisa @MolecolabPisa]

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!

https://t.co/HeXJdUp45a

#QMMM #molecolab #compchem #photobiocatalysis

@LondiGiacomo

[Lorenzo Cupellini @LCupellini]

Congratulations @BMennucci !

[Molecolab Pisa @MolecolabPisa]

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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➡️https://t.co/hYSd1PBwsP

#molecolab #moleconews #compchem #theoreticalchemistry

[Filippo Lipparini @Fil_Lipparini]

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
https://t.co/KuTZgiWR7K
@LCupellini @chiarapelosi_12 @MicheleNottoli1

[The Journal of Physical Chemistry @JPhysChem]

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
https://t.co/eGQJjExdPY

[Molecolab Pisa @MolecolabPisa]

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. https://t.co/78KuKHgl7D

[Nicoletta Liguori @nikinikki87]

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🌷🌞

[Lorenzo Cupellini @LCupellini]

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 https://t.co/7Pq89l6tcp

[Lorenzo Cupellini @LCupellini]

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

[Molecolab Pisa @MolecolabPisa]

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. https://t.co/6favLJkJtt #OpenAccess

[Molecolab Pisa @MolecolabPisa]

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!
https://t.co/7reUy7ZZR1

[Molecolab Pisa @MolecolabPisa]

Tackling excited-state #machinelearning predictions with a hybrid model: @ECignoni and @Divya_Suman14 combined ML predictions of molecular Hamiltonians with time-dependent linear response!

https://t.co/7V6NazHLoy

Fantastic collaboration with @lab_COSMO!

[Molecolab Pisa @MolecolabPisa]

Elena presenting her talk at #virapid2024 @virapid

She shows how to compute & simulate transient absorption spectra for light-harvesting complexes with #compchem #machinelearning

[Molecolab Pisa @MolecolabPisa]

Patrizia's poster at #virapid2024 @virapid in Vienna.
Efficient excited-state dynamics with polarizable QM/MM! @patrizia_mazzeo

[Molecolab Pisa @MolecolabPisa]

At today's poster session of #virapid2024 @virapid @AArcidiacono_ presented her poster on the photochemistry of Orange Carotenoid Protein

[Lorenzo Cupellini @LCupellini]

@michal_gwizdala @nikinikki87 @ICFOnians @MSCActions Congratulations!