Javier E. Alfonso-Ramos
@javialra97.bsky.social
๐ค 44
๐ฅ 130
๐ 3
PhD student at Chimie ParisTech - PSL | Previously Uni Havana. ๐จ๐บ๐ซ๐ท
#CompChem
reposted by
Javier E. Alfonso-Ramos
4 months ago
New paper from our group out in JCTC! We introduce CYCLO70 โ a benchmarking set of 70 challenging cycloaddition reactions (DielsโAlder, dipolar, sigmatropic). ๐
doi.org/10.1021/acs....
(1/6)
loading . . .
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...
https://doi.org/10.1021/acs.jctc.5c00925
1
8
4
reposted by
Javier E. Alfonso-Ramos
Jan H. Jensen
7 months ago
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...
0
6
2
reposted by
Javier E. Alfonso-Ramos
8 months ago
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...
1
9
6
reposted by
Javier E. Alfonso-Ramos
FX Coudert
9 months ago
๐ข PhD offer in my group: โActive learning to accelerate discovery of multi-variate MOFsโ โ I'm very excited about this new project,
#compchem
with a strong collaboration with experimental group of Christian Serre / IMAP
#chemsky
๐
www.coudert.name/tmp/PhD_posi...
1
49
32
reposted by
Javier E. Alfonso-Ramos
11 months ago
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....
loading . . .
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...
https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c01729
0
7
2
reposted by
Javier E. Alfonso-Ramos
Joseph Moran
11 months ago
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...
1
16
4
reposted by
Javier E. Alfonso-Ramos
11 months ago
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....
loading . . .
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...
https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/ceur.202400093
0
12
2
reposted by
Javier E. Alfonso-Ramos
ChemRxiv Bot
about 1 year ago
Improving the reliability of, and confidence in, DFT functional benchmarking through active learning Authors: Javier E. Alfonso-Ramos, Carlo Adamo, รric Brรฉmond, Thijs Stuyver DOI:
10.26434/chemrxiv-2024-98nc1
0
3
2
What better first post than to share our last two preprints! ๐ 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
about 1 year ago
1
3
2
reposted by
Javier E. Alfonso-Ramos
ChemRxiv Bot
about 1 year ago
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
0
7
3
you reached the end!!
feeds!
log in