Manuel Ortuno

If you want to visit Southern France AND learn about catalysis, check this Summuer School in June!
schoolcat2026.sciencesconf.org

Oxidative Ring-Opening of Dimethylfuran in Zeolitic Imidazolate Frameworks through Computational Design Furans are versatile feedstocks for producing valuable chemicals and fuels, with 2,5-dimethylfuran (DMF) particularly standing out for its potential in oxidative ring-opening reactions, yielding enedi...

The last work from the thesis of Dr. Hiep Le is finally out. We modeled ZIF-based materiales to explain selectivity trends.
pubs.acs.org/doi/10.1021/...
Thanks @davidfairen.bsky.social for hosting her!

What the Literature is Filling Up With

Welcome, piles of slop filling up the journals with clouds of useless wordy garbage. Case in point:

Visible-Light-Driven Benzylation of In Situ-Formed Imines Using Toluenes and Acridine Photocatalysis The selective formation of benzyl radicals through the homogeneous photooxidation of toluene derivatives, followed by deprotonation, is difficult to implement when the involved chemical species have low oxidation potentials. Here, we present a successful application of this approach for the modular construction of biologically important 1,2-diarylethylamines from toluene derivatives, aldehydes, and anilines. This three-component reaction is driven by acridine photocatalysis under visible light, with trifluoroacetic acid (TFA) (or p-TsOH) serving as an acid additive that plays a triple role. The method is reliable, easy to use, metal-free, compatible with a wide range of functional groups, and more efficient under flow conditions. Unlike previous methods, no cocatalysts are required for the turnover of the acridine photocatalyst.

First publication of the year! A nice collaboration with organic chemists at @ua.es to study photocatalysis *without* co-catalyst.

pubs.acs.org/doi/10.1021/...

Perigee Beckoner

📣📣Have you finished your PhD thesis less than 5 years ago?📣📣
3 year Postdoc fellowship‼️
Check your eligibility below (Spanish):
#postdoc #fellowship

www.investigacion.us.es/convocatoria...

Also, thanks in advance to those reviewers willing to read it in such busy dates 😅

Collaborators just submitted a revised version of our manuscript. Good way to start the holiday season! #AcademicLife

From progressive metal to progressive EDM #Spotify

Oops we forgot to put a “pick one of three things” in our incremental esport parody game on launch but fixed it with free dlc

And last but not least, thanks to the tribunal (@kjablonka.com, A. Mavrantonakis, R. Garcia-Fandiño) for reading and evaluating the work!

And here is the thesis on computational catalysis with MOFs (UiO-66 and ZIF-8)
#compchem #MOFs

Congratulations to Dr. Hiep Le for her PhD at @ciqus.bsky.social! I am very proud of her 😁

To commemorate the 25th anniversary of the @emtccm.bsky.social program, we are organizing a Special Issue in Theor. Chem. Acc.

This program has trained generations of scientists. Let’s celebrate it!

** Guest Editors: @laiavilanadal.bsky.social (@glasgow.ac.uk) and Ana Martin-Somer (@uam.es)

#CiQUSPhD Defense

📘 Hiep Le Thi Thanh: "Computational Simulation of Metal-organic Frameworks for Biomass Valorization".

🗓️ December, 12th. 11h
📍 Facultade de Química
#FondosEuropeos #RedeCIGUS

It’s widely known (and, I think, pretty uncontroversial) that learning requires effort — specifically, if you don’t have to work at getting the knowledge, it won’t stick.

Even if an LLM could be trusted to give you correct information 100% of the time, it would be an inferior method of learning it.

Back to the lab and no explosions so far!

My first paper (but not my first project...) was a computational exploration of single-atom sites deposited on NU-1000 for catalytic applications
pubs.acs.org/doi/abs/10.1...

Yay! Nobel Prize in Chemistry for MOFs :D

We got a Gravitrax Junior for the 3yo. Great game to play and build together!

After watching the State of Play, I am exicted about "Zero Parades" @zaumstudio.bsky.social and "Wolverine" @insomniac.games :)

Prestige over merit: An adapted audit of LLM bias in peer review Large language models (LLMs) are playing an increasingly integral, though largely informal, role in scholarly peer review. Yet it remains unclear whether LLMs reproduce the biases observed in human de...

Yet again, machine learning — even gussied up via the transformer architecture — encodes and reinforces societal biases.

This study reveals that LLM-based peer review relies heavily on author institution in its decisions.

arxiv.org/abs/2509.15122

Paper submitted 🤞

@amavr.bsky.social welcome to Bluesky! Happy to see old friends joining the platform 😁

What a nostalgia trip... It has been almost 20 years since my last playthrough!

Glad to start the academic year again at the Faculty of Science (@ua.es):

👉 Lectures on ‘Quantum modelling’, ‘Quantum chemistry and spectroscopy’ and ‘Computational chemistry’, the latter together with @chemortuno.bsky.social and with a great list of enrolled students!

@theochem @compchem @chemsky

I have my best memories with Torment: Black Control and Madness!

Phys Chem:

Whoever at Clarivate was in charge of classifying journals did not craft a good enough prompt to their LLM. These are not Phys Chem journals. Not one of them.

That being said, the list is dominated by Nature Total Landscaping-type titles. Which are "influential" only because "Nature".

You're all gonna look stupid as hell when in 10 years a computational linguist proves that blueberry does in fact have 3 r's

Dragon's Egg by Robert L. Forward (hard sci-fi)