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)

CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation

Here, a new challenging benchmarking data set for cycloaddition reactions, CYCLO70, is presented and analyzed. CYCLO70 has been generated with the specific aim of being representative of the most chal...

doi.org

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....

Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning

Validating the performance of exchange-correlation functionals is vital to ensure the reliability of density functional theory (DFT) calculations. Typically, these validations involve benchmarking dat...

pubs.acs.org

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....

Abiotic Ribonucleoside Formation in Aqueous Microdroplets: Mechanistic Exploration, Acidity, and Electric Field Effects

A computational investigation of the reported abiotic phosphorylation of ribose and the subsequent formation of ribonucleosides reveals that the most plausible reaction mechanism involves the protona...

chemistry-europe.onlinelibrary.wiley.com

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