Javier E. Alfonso-Ramos
@javialra97.bsky.social
PhD student at Chimie ParisTech - PSL | Previously Uni Havana. 🇨🇺🇫🇷
#CompChem
#CompChem
Reposted by Javier E. Alfonso-Ramos
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)
👉 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
September 12, 2025 at 5:20 PM
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)
👉 doi.org/10.1021/acs.... (1/6)
Reposted by Javier E. Alfonso-Ramos
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...
May 30, 2025 at 11:05 AM
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...
Reposted by Javier E. Alfonso-Ramos
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...
chemrxiv.org/engage/chemr...
May 19, 2025 at 12:14 PM
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...
chemrxiv.org/engage/chemr...
Reposted by Javier E. Alfonso-Ramos
📢 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...
🔗 www.coudert.name/tmp/PhD_posi...
April 7, 2025 at 8:48 AM
📢 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...
🔗 www.coudert.name/tmp/PhD_posi...
Reposted by Javier E. Alfonso-Ramos
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
February 10, 2025 at 5:26 PM
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....
Reposted by Javier E. Alfonso-Ramos
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...
Thanks @thijsstuyver.bsky.social and @javialra97.bsky.social for the great collab!
doi.org/10.1002/ceur...
February 10, 2025 at 7:52 PM
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...
Thanks @thijsstuyver.bsky.social and @javialra97.bsky.social for the great collab!
doi.org/10.1002/ceur...
Reposted by Javier E. Alfonso-Ramos
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
February 10, 2025 at 5:44 PM
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....
Reposted by Javier E. Alfonso-Ramos
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
Authors: Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver
DOI: 10.26434/chemrxiv-2024-98nc1
December 12, 2024 at 12:40 PM
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
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
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
December 13, 2024 at 8:43 AM
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
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
Reposted by Javier E. Alfonso-Ramos
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
Authors: Maciej Piejko, Javier Emilio Alfonso Ramos, Joseph Moran, Thijs Stuyver
DOI: 10.26434/chemrxiv-2024-m39s3
December 5, 2024 at 4:45 AM
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
Authors: Maciej Piejko, Javier Emilio Alfonso Ramos, Joseph Moran, Thijs Stuyver
DOI: 10.26434/chemrxiv-2024-m39s3