New paper from our group out in JCTC! We introduce CYCLO70 — a benchmarking set of 70 challenging cycloaddition reactions (Diels–Alder, dipolar, sigmatropic). 👉 doi.org/10.1021/acs.... (1/6)

Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions #compchem www.compchemhighlights.org/2025/05/repu...

New preprint from our group: Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications (1/5) chemrxiv.org/engage/chemr...

📢 PhD offer in my group: “Active learning to accelerate discovery of multi-variate MOFs” — I'm very excited about this new project, #compchem with a strong collaboration with experimental group of Christian Serre / IMAP #chemsky 🔗 www.coudert.name/tmp/PhD_posi...

Now out in JCTC: Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning @javialra97.bsky.social pubs.acs.org/doi/full/10....

Reactions of ribose relevant to the origin of metabolism apparently occur in aqueous microdroplets but not in bulk water. Why not? Computations suggest it's electric fields. Thanks @thijsstuyver.bsky.social and @javialra97.bsky.social for the great collab! doi.org/10.1002/ceur...

Happy to see this nice collaboration with @moranlabchem.bsky.social out in @ChemistryEur -- Abiotic Ribonucleoside Formation in Aqueous Microdroplets: Mechanistic Exploration, Acidity, and Electric Field Effects. @javialra97.bsky.social chemistry-europe.onlinelibrary.wiley.com/doi/full/10....

Improving the reliability of, and confidence in, DFT functional benchmarking through active learning Authors: Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver DOI: 10.26434/chemrxiv-2024-98nc1

What better first post than to share our last two preprints! 🚀 In one, we study how electric fields modulate chemical reactivity, and in the second, we explore a data-efficient strategy for the assembly of more representative benchmarking datasets for DFT validation. @thijsstuyver.bsky.social

Abiotic ribonucleoside formation in aqueous microdroplets: mechanistic exploration, acidity, and electric field effects Authors: Maciej Piejko, Javier Emilio Alfonso Ramos, Joseph Moran, Thijs Stuyver DOI: 10.26434/chemrxiv-2024-m39s3