Francesco Calcagno
@fcalcagno.bsky.social
PostDoc at the University of Bologna 🇮🇹🇪🇺
#CompChem #QuantumComputing #AI and much more!
#CompChem #QuantumComputing #AI and much more!
Pinned
Francesco Calcagno
@fcalcagno.bsky.social
· Aug 27
The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design
Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computational approaches that ad...
arxiv.org
Breaking the glass ceiling of molecular design with quantum computers #QC!
Thrilled to share our new preprint on #QEVO!
Read more about QEVO👇
arxiv.org/abs/2508.15896
Thrilled to share our new preprint on #QEVO!
Read more about QEVO👇
arxiv.org/abs/2508.15896
Thrilled to share our latest work now published on @digital-discovery.rsc.org ! 🎉
👉 “Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations”
pubs.rsc.org/en/content/a...
👉 “Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations”
pubs.rsc.org/en/content/a...
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
December 10, 2025 at 2:44 PM
Thrilled to share our latest work now published on @digital-discovery.rsc.org ! 🎉
👉 “Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations”
pubs.rsc.org/en/content/a...
👉 “Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations”
pubs.rsc.org/en/content/a...
Interested in #QuantumComputing and #HPC? Join the second edition of the HPQC Master’s program at the University of Bologna 🇮🇹!
Apply now:
master.unibo.it/hpqc/en
Apply now:
master.unibo.it/hpqc/en
HPQC - High-Performance and Quantum Computing
HPQC - High-Performance and Quantum Computing
master.unibo.it
September 30, 2025 at 1:22 PM
Interested in #QuantumComputing and #HPC? Join the second edition of the HPQC Master’s program at the University of Bologna 🇮🇹!
Apply now:
master.unibo.it/hpqc/en
Apply now:
master.unibo.it/hpqc/en
Breaking the glass ceiling of molecular design with quantum computers #QC!
Thrilled to share our new preprint on #QEVO!
Read more about QEVO👇
arxiv.org/abs/2508.15896
Thrilled to share our new preprint on #QEVO!
Read more about QEVO👇
arxiv.org/abs/2508.15896
The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design
Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computational approaches that ad...
arxiv.org
August 27, 2025 at 5:49 AM
Breaking the glass ceiling of molecular design with quantum computers #QC!
Thrilled to share our new preprint on #QEVO!
Read more about QEVO👇
arxiv.org/abs/2508.15896
Thrilled to share our new preprint on #QEVO!
Read more about QEVO👇
arxiv.org/abs/2508.15896
Protein design with Quantum Machine Learning #QML. Not sci-fi, but reality!
Read more about QOBRA in our latest work 👇
doi.org/10.1101/2025...
Read more about QOBRA in our latest work 👇
doi.org/10.1101/2025...
QOBRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design
We introduce a variational quantum autoencoder tailored for de novo molecular design named QOBRA (Quantum Operator-Based Real-Amplitude autoencoder). QOBRA le circuits for real-amplitude encoding and ...
doi.org
August 20, 2025 at 9:06 AM
Protein design with Quantum Machine Learning #QML. Not sci-fi, but reality!
Read more about QOBRA in our latest work 👇
doi.org/10.1101/2025...
Read more about QOBRA in our latest work 👇
doi.org/10.1101/2025...
🚀 Excited to share our latest paper in @cp-cellrepphyssci.bsky.social
“Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction”
Fantastic collab 🇮🇹🇸🇪!
doi.org/10.1016/j.xc...
“Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction”
Fantastic collab 🇮🇹🇸🇪!
doi.org/10.1016/j.xc...
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 provide...
www.cell.com
February 27, 2025 at 6:09 AM
🚀 Excited to share our latest paper in @cp-cellrepphyssci.bsky.social
“Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction”
Fantastic collab 🇮🇹🇸🇪!
doi.org/10.1016/j.xc...
“Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction”
Fantastic collab 🇮🇹🇸🇪!
doi.org/10.1016/j.xc...
Now in #OA on the #JCC! #NMR calculations of 31P shielding using MD and QM/MM
doi.org/10.1002/jcc....
doi.org/10.1002/jcc....
Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM
The effect of different solution models in the computation of 31P-NMR shielding values was investigated. This work aimed to show the computational advantage of performing QM/MM optimizations to speed....
doi.org
February 27, 2025 at 6:04 AM
Now in #OA on the #JCC! #NMR calculations of 31P shielding using MD and QM/MM
doi.org/10.1002/jcc....
doi.org/10.1002/jcc....