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Francesco Calcagno

@fcalcagno.bsky.social

PostDoc at the University of Bologna ๐Ÿ‡ฎ๐Ÿ‡น๐Ÿ‡ช๐Ÿ‡บ #CompChem #QuantumComputing #AI and much more!

14 Followers  |  27 Following  |  7 Posts  |  Joined: 27.02.2025  |  1.7678

Latest posts by fcalcagno.bsky.social on Bluesky

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HPQC - High-Performance and Quantum Computing HPQC - High-Performance and Quantum Computing

Interested in #QuantumComputing and #HPC? Join the second edition of the HPQC Masterโ€™s program at the University of Bologna ๐Ÿ‡ฎ๐Ÿ‡น!

Apply now:
master.unibo.it/hpqc/en

30.09.2025 13:22 โ€” ๐Ÿ‘ 0    ๐Ÿ” 0    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0
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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...

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

Thrilled to share our new preprint on #QEVO!

Read more about QEVO๐Ÿ‘‡
arxiv.org/abs/2508.15896

27.08.2025 05:49 โ€” ๐Ÿ‘ 0    ๐Ÿ” 0    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0
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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 ...

Protein design with Quantum Machine Learning #QML. Not sci-fi, but reality!

Read more about QOBRA in our latest work ๐Ÿ‘‡
doi.org/10.1101/2025...

20.08.2025 09:06 โ€” ๐Ÿ‘ 1    ๐Ÿ” 0    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0
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Advancing CO2 Conversion with Cuโ€LDHs: A Review of Computational and Experimental Studies The combination of computational and experimental approaches provides fundamental insights into the electro- and photocatalytic conversion of CO2 on complex Layered Double Hydroxide-based catalysts, ....

๐Ÿš€ LDHs for CO2 conversion: our new review is now out!

doi.org/10.1002/tcr....

17.04.2025 06:39 โ€” ๐Ÿ‘ 0    ๐Ÿ” 0    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0
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Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications 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 perf...

Is DFT enough? Learn more in our new paper!

doi.org/10.1039/D4ME...

27.02.2025 06:11 โ€” ๐Ÿ‘ 2    ๐Ÿ” 1    ๐Ÿ’ฌ 1    ๐Ÿ“Œ 0
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Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction Calcagno etย al. show the reaction performance of a ruthenium catalyst for the production of biofuels from second-generation feedstock. Synergistic experimental and computational investigations provide...

๐Ÿš€ Excited to share our latest paper in @cp-cellrepphyssci.bsky.social

โ€œCombined computational-experimental study of Ru(0)-catalyzed Guerbet reactionโ€

Fantastic collab ๐Ÿ‡ฎ๐Ÿ‡น๐Ÿ‡ธ๐Ÿ‡ช!

doi.org/10.1016/j.xc...

27.02.2025 06:09 โ€” ๐Ÿ‘ 1    ๐Ÿ” 1    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0
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Modeling solvent effects and convergence of 31Pโ€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....

Now in #OA on the #JCC! #NMR calculations of 31P shielding using MD and QM/MM

doi.org/10.1002/jcc....

27.02.2025 06:04 โ€” ๐Ÿ‘ 2    ๐Ÿ” 1    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0

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