Javier E. Alfonso-Ramos

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...

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)

12.09.2025 17:20 — 👍 8    🔁 4    💬 1    📌 0

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...

30.05.2025 11:05 — 👍 6    🔁 2    💬 0    📌 0

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...

19.05.2025 12:14 — 👍 9    🔁 5    💬 1    📌 1

In the center: "ML-guided exploration of chemical & synthesis space". Around it, three axes of work: "High-throughput synthesis & analysis", "Data analysis, curation & storage", "Bayesian model".

📢 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...

07.04.2025 08:48 — 👍 49    🔁 32    💬 1    📌 0

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...

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....

10.02.2025 17:26 — 👍 7    🔁 2    💬 0    📌 0

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...

10.02.2025 19:52 — 👍 16    🔁 3    💬 1    📌 1

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...

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....

10.02.2025 17:44 — 👍 12    🔁 2    💬 0    📌 0

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

12.12.2024 12:40 — 👍 3    🔁 2    💬 0    📌 0

In our 2nd work, we joined forces with Carlo Adamo and Éric Brémond @ctm-itodys.bsky.social . We address whether common benchmarking reactivity datasets are truly representative of the chemical space and how to minimize biases in their assembly.
📜 doi.org/10.26434/chemrxiv-2024-98nc1

13.12.2024 08:43 — 👍 3    🔁 2    💬 0    📌 0

Our first preprint was in collaboration with Maciej Piejko and @moranlabchem.bsky.social , and we investigated the mechanism of abiotic phosphorylation of ribose and the subsequent formation of ribonucleosides under the effect of an oriented external electric field ⚡

📜 doi.org/10.26434/che...

13.12.2024 08:43 — 👍 4    🔁 2    💬 1    📌 0

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

13.12.2024 08:43 — 👍 3    🔁 2    💬 1    📌 0

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

05.12.2024 04:45 — 👍 7    🔁 3    💬 0    📌 0