GaravelliLab

Computational photochemistry group @Unibo

[GaravelliLab @GaravelliLab]

🚀 New paper out!

We introduce a general strategy to simulate excited-state dynamics in molecular crystals, bridging molecular and solid-state approaches.
Published in @JCIM_JCTC

🔗 link: https://t.co/Ih2SaFjDTH

[GaravelliLab @GaravelliLab]

🚀💻New major release of our simulation software!

🐍Discover Cobramm capabilities on GitLab

https://t.co/pbTOsyn95j

[cobramm_QM/MM @cobramm3]

🚀 COBRAMM v3 is out!

New major release bringing fully non-proprietary QM and QM/MM workflows!
✨ Highlights:
• new geometry optimizers
• highly automated UV–Vis & TRPES from surface hopping
👉 Docs & install: visit the COBRAMM website
#QMMM #Photochemistry

[GaravelliLab @GaravelliLab]

🧪✨ New paper out!
In @NatureChemistry, we report a light-driven molecular motor with wavelength-controlled inversion of rotation.
Joint work within the @Unibo research community.
#MolecularMotors #Photochemistry #Nanotechnology #ActiveMatter

https://t.co/hUIJYT21fg

[Massimiliano Curcio @Mass_Curcio]

Excited to share the award of a Starting Grant within the Italian Fund for Science 🎉

As the Italian congener of the ERC-StG, this generous grant (>1 M€) will allow us @Unibo to develop and implement light-driven molecular motors in complex matrices and biorelevant assemblies

[GaravelliLab @GaravelliLab]

New @PhysRevLett out! ⚛️ Conical intersections act as ultrafast molecular “beam splitters.” With heterodyned attosecond FWM (Hd-FWM), we track the resulting electronic coherences and show they can persist in CH₃I photofragments.
#physics #chemistry #XUV
https://t.co/yeJFlKngru

[Francesco Calcagno @fcalcagno_]

Thrilled to share our latest work on @digital_rsc! 🎉

👉 “Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations” - https://t.co/ZNR86k48ox

[GaravelliLab @GaravelliLab]

💡 From watching to directing molecular movies — our ERC Synergy project CONCERT aims to control chemistry with light!
Read about it on @MeteoWeb_eu 👇
🔗 https://t.co/wFOiJXPBhb
#ERCSynergy #ScienceNews

[GaravelliLab @GaravelliLab]

🎉 Our ERC Synergy project CONCERT is featured in UniboMagazine!
Proud to see our work on directing the molecular movies highlighted among UniBo’s ERC successes 👇
🔗 https://t.co/U8yLbQF504
#ERCSynergy #UniBo #MolecularMovies

[GaravelliLab @GaravelliLab]

🚀 Big news! Our team has been awarded an ERC Synergy Grant for CONCERT

Project CONCERT brings together top researchers from Bologna, Politecnico di Milano, CNR Milano, UC Irvine & Elettra Sincrotrone to move from watching to directing molecular movies.
#ERCSynergy

[GaravelliLab @GaravelliLab]

🧬 New study on quantum dynamics of vision!
"Quantum Dynamics Predicts Coherent Oscillations in the Early Times of a Biological Photoisomerization" out on JPCL

Read more at the link below https://t.co/OlV7wplqx1

#QuantumChemistry #Photophysics #MolecularDynamics #Vision

[GaravelliLab @GaravelliLab]

🚀 New publication alert! Discover how mixed quantum-classical methods reveal the complex absorption spectra of coelenteramide and how molecular flexibility & nonadiabatic effects impact electronic spectroscopy.

Read more on @PCCP
👉https://t.co/H86Urc89cW

[GaravelliLab @GaravelliLab]

Our latest paper finally out on @J_A_C_S
“Mapping Excited-State Decay Mechanisms in Acetylacetone by Sub-20 fs Time-Resolved Photoelectron Spectroscopy”

https://t.co/ij0daHLuLN

[Francesco Calcagno @fcalcagno_]

Breaking the glass ceiling of molecular design with quantum computers #QC!

Thrilled to share our new preprint on #QEVO!

Read more about QEVO on @arxiv👇
https://t.co/a6VIHK2FmG

[GaravelliLab @GaravelliLab]

Fresh new publication on Physical Review A!! Make sure you do not miss it 😊
“Stimulated x-ray Raman scattering for selective preparation of dark states bypassing optical selection rules”
https://t.co/2Q6Hc0jDoW

[GaravelliLab @GaravelliLab]

Read now our latest publication on @JCIM_JCTC

Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm–Dancoff Method
https://t.co/CJ4quYgAIs

[GaravelliLab @GaravelliLab]

Read our latest computational investigation of Ru(0)-catalyzed Guerbet reaction!
Available now on Cell Reports Physical Science
https://t.co/7VxAPF57gW

[GaravelliLab @GaravelliLab]

Recently published on MSDE!

Discover more on the thermal isomerization of molecular photoswitches and how to perform large scale screening of molecules!!

https://t.co/9nT7Ugj8XL

[GaravelliLab @GaravelliLab]

Freshly published!
Read our recent work

“Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine–Cytosine Stacked Dimers: A Quantum Dynamical Investigation”

https://t.co/ijYjbUwKBC

[cobramm_QM/MM @cobramm3]

+++ NEW COBRAMM RELEASE +++

Cobramm v2.4 has been released and is currently available on @gitlab

New features include molecular dynamics with INTERSYSTEM CROSSING and new highly-automated tools for SPECTROSCOPY simulations

Download it now at:

https://t.co/ekFb4j2a0m

[GaravelliLab @GaravelliLab]

Exciting new publication!
Read more on @CellRepPhysSci

[Francesco Calcagno @fcalcagno_]

🚀 Excited to share our latest paper in @CellRepPhysSci

“Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction”

Fantastic collab between @Unibo 🇮🇹 and @Stockholm_Uni 🇸🇪

https://t.co/HvyQdVRjGk