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
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....