@GaravelliLab profile picture
GaravelliLab @GaravelliLab

Computational photochemistry group @Unibo

Joined November 2023
  • Tweets 29
  • Following 60
  • Followers 67
Photos and videos
🚀 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: pubs.acs.org/doi/10.1021/acs…

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these...

pubs.acs.org
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🚀💻New major release of our simulation software! 🐍Discover Cobramm capabilities on GitLab gitlab.com/cobrammgroup/cobr…

COBRAMM Development Group / cobramm · GitLab

Cobram is Optimized in Bologna to Run Ab-initio and Molecular Mechanics

gitlab.com
cobramm_QM/MM@cobramm3
Jan 28
🚀 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
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🧪✨ 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 nature.com/articles/s41557-0…

Wavelength-steered directional rotation in an autonomous light-driven molecular motor

Nature Chemistry - The rational design of autonomous light-powered molecular motors remains a formidable challenge in nanoscience. Now, a photochemically driven diazene-based rotary motor has been...

nature.com
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GaravelliLab retweeted
Massimiliano Curcio@Mass_Curcio
Jan 8
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
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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 link.aps.org/doi/10.1103/6bf…
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GaravelliLab retweeted
Francesco Calcagno@fcalcagno_
10 Dec 2025
Thrilled to share our latest work on @digital_rsc! 🎉 👉 “Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations” - pubs.rsc.org/en/content/arti…

Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations

Raman spectroscopy is a powerful technique for probing molecular vibrations, yet the computational prediction of Raman spectra remains challenging due to the high cost of quantum chemical methods and...

pubs.rsc.org
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💡 From watching to directing molecular movies — our ERC Synergy project CONCERT aims to control chemistry with light! Read about it on @MeteoWeb_eu 👇 🔗 meteoweb.eu/2025/11/controll… #ERCSynergy #ScienceNews

Controllare le molecole attraverso la luce: CONCERT si aggiudica un ERC Synergy Grant da 10 milioni...

Un team di ricerca composto da Giulio Cerullo, docente del Dipartimento di Fisica del Politecnico di Milano, da Caterina Vozzi dell’Istituto di Fotonica e Nanotecnologie del CNR, da Marco Garavelli...

meteoweb.eu
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🎉 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 👇
🔗 magazine.unibo.it/archivio/2…
#ERCSynergy #UniBo #MolecularMovies
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🚀 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
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🧬 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 pubs.acs.org/doi/10.1021/acs… #QuantumChemistry #Photophysics #MolecularDynamics #Vision

Quantum Dynamics Predicts Coherent Oscillations in the Early Times of a Biological Photoisomeriza...

In this work, we study the quantum dynamics of the isomerization associated with the primary event in vision employing a model for the 2-cis-penta-2,4-dieniminium cation (cis-PSB3). We aim to...

pubs.acs.org
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🚀 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 👉pubs.rsc.org/en/content/arti…

Modelling the role of internal flexibility and inter-state couplings modulated by an explicit...

Recently developed mixed quantum classical (MQC) approaches, which integrate classical molecular dynamics (MD) driven by accurate quantum-mechanically derived force fields with vibronic models, were...

pubs.rsc.org
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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” pubs.acs.org/doi/10.1021/jac…

Mapping Excited-State Decay Mechanisms in Acetylacetone by Sub-20 fs Time-Resolved Photoelectron...

Excited-State Intramolecular Hydrogen Transfer (ESIHT) is one of the fastest chemical reactions, occurring on the order of tens of femtoseconds and playing a critical role in light-driven biological...

pubs.acs.org
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GaravelliLab retweeted
Francesco Calcagno@fcalcagno_
27 Aug 2025
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👇 arxiv.org/abs/2508.15896

The Quantum Ensemble Variational Optimization Algorithm:...

Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computational approaches...

arxiv.org
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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” journals.aps.org/pra/abstrac…

Stimulated x-ray Raman scattering for selective preparation of dark states bypassing optical...

We present an x-ray based stimulated Raman approach to control the preparation of populations and coherent superpositions of (valence) electronic states in generic molecular systems, including...

journals.aps.org
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Read now our latest publication on @JCIM_JCTC Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm–Dancoff Method pubs.acs.org/doi/full/10.102…

Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm–Dancoff Method

Conical intersections directly mediate the internal energy conversion in photoinduced processes in a wide range of chemical and biological systems. Because of the Brillouin theorem, many conventional...

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Read our latest computational investigation of Ru(0)-catalyzed Guerbet reaction! Available now on Cell Reports Physical Science cell.com/cell-reports-physic…

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

Calcagno et al. show the reaction performance of a ruthenium catalyst for the production of biofuels from second-generation feedstock. Synergistic experimental and computational investigations...

cell.com
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Recently published on MSDE! Discover more on the thermal isomerization of molecular photoswitches and how to perform large scale screening of molecules!! pubs.rsc.org/en/content/arti…

Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecu...

An efficient screening of azobenzene (AB) derivatives for Molecular Solar Thermal (MOST) applications based on ground state properties (energy stored per molecule and Z isomer stability) could be...

pubs.rsc.org
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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” pubs.acs.org/doi/10.1021/acs…

Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Tran...

We here simulate in the gas phase the population dynamics of guanine/cytosine (GC) and cytosine/guanine (CG) stacked dimers in B-DNA and A-DNA arrangement, following excitation in the lowest-energy...

pubs.acs.org
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GaravelliLab retweeted
cobramm_QM/MM@cobramm3
9 Dec 2024
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: gitlab.com/cobrammgroup/cobr…

COBRAMM Development Group / cobramm · GitLab

Cobram is Optimized in Bologna to Run Ab-initio and Molecular Mechanics

gitlab.com
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Exciting new publication! Read more on @CellRepPhysSci
Francesco Calcagno@fcalcagno_
13 Nov 2024
🚀 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 🇸🇪 cell.com/cell-reports-physic…
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