Manuel Ortuno
@chemortuno.bsky.social
Computational chemist working on catalysis #compchem
(homogeneous and #MOFs #COFs)
Gamer on PS5 and supporter of #indiegames
(homogeneous and #MOFs #COFs)
Gamer on PS5 and supporter of #indiegames
Reposted by Manuel Ortuno
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)
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)
December 5, 2025 at 10:21 AM
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)
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)
Reposted by Manuel Ortuno
#CiQUSPhD Defense
📘 Hiep Le Thi Thanh: "Computational Simulation of Metal-organic Frameworks for Biomass Valorization".
🗓️ December, 12th. 11h
📍 Facultade de Química
#FondosEuropeos #RedeCIGUS
📘 Hiep Le Thi Thanh: "Computational Simulation of Metal-organic Frameworks for Biomass Valorization".
🗓️ December, 12th. 11h
📍 Facultade de Química
#FondosEuropeos #RedeCIGUS
December 2, 2025 at 9:29 AM
#CiQUSPhD Defense
📘 Hiep Le Thi Thanh: "Computational Simulation of Metal-organic Frameworks for Biomass Valorization".
🗓️ December, 12th. 11h
📍 Facultade de Química
#FondosEuropeos #RedeCIGUS
📘 Hiep Le Thi Thanh: "Computational Simulation of Metal-organic Frameworks for Biomass Valorization".
🗓️ December, 12th. 11h
📍 Facultade de Química
#FondosEuropeos #RedeCIGUS
Reposted by Manuel Ortuno
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.
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.
Relying on ChatGPT to teach you about a topic leaves you with shallower knowledge than Googling and reading about it, according to new research that compared what more than 10,000 people knew after using one method or the other.
Shared by @gizmodo.com: buff.ly/yAAHtHq
Shared by @gizmodo.com: buff.ly/yAAHtHq
November 21, 2025 at 12:49 PM
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.
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!
November 6, 2025 at 6:39 AM
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...
pubs.acs.org/doi/abs/10.1...
October 10, 2025 at 8:03 AM
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...
pubs.acs.org/doi/abs/10.1...
Yay! Nobel Prize in Chemistry for MOFs :D
October 8, 2025 at 9:49 AM
Yay! Nobel Prize in Chemistry for MOFs :D
We got a Gravitrax Junior for the 3yo. Great game to play and build together!
September 27, 2025 at 3:12 PM
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 :)
September 25, 2025 at 10:46 AM
After watching the State of Play, I am exicted about "Zero Parades" @zaumstudio.bsky.social and "Wolverine" @insomniac.games :)
Reposted by Manuel Ortuno
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
This study reveals that LLM-based peer review relies heavily on author institution in its decisions.
arxiv.org/abs/2509.15122
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...
arxiv.org
September 22, 2025 at 6:11 AM
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
This study reveals that LLM-based peer review relies heavily on author institution in its decisions.
arxiv.org/abs/2509.15122
Paper submitted 🤞
September 20, 2025 at 2:51 PM
Paper submitted 🤞
@amavr.bsky.social welcome to Bluesky! Happy to see old friends joining the platform 😁
September 20, 2025 at 7:45 AM
@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!
September 18, 2025 at 9:45 PM
What a nostalgia trip... It has been almost 20 years since my last playthrough!
Reposted by Manuel Ortuno
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
👉 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
September 13, 2025 at 5:29 PM
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
👉 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!
August 26, 2025 at 10:44 AM
I have my best memories with Torment: Black Control and Madness!
Reposted by Manuel Ortuno
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".
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".
August 13, 2025 at 8:17 PM
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".
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".
Reposted by Manuel Ortuno
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
August 7, 2025 at 9:49 PM
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
Reposted by Manuel Ortuno
A couple of papers from the group are finally out in JCTC and PCCP! We can do excited states in MOFs with fromage now! We looked at the dual emission in terephthalic and isophthalic acid crystals. Thanks to the wonderful work of Michael Ingham, Marcus, Ljiljana, and Michael Dommett
August 4, 2025 at 10:26 AM
A couple of papers from the group are finally out in JCTC and PCCP! We can do excited states in MOFs with fromage now! We looked at the dual emission in terephthalic and isophthalic acid crystals. Thanks to the wonderful work of Michael Ingham, Marcus, Ljiljana, and Michael Dommett
Reposted by Manuel Ortuno
Following up to this, I built a full basic working example for molecular DFT calculations running totally in the browser: www.prs.wiki/utilities/wa... - it's pretty neat to be able to run an SCF on your phone, and web assembly is really surprisingly fast! Visualising orbitals next!
July 29, 2025 at 12:54 AM
Following up to this, I built a full basic working example for molecular DFT calculations running totally in the browser: www.prs.wiki/utilities/wa... - it's pretty neat to be able to run an SCF on your phone, and web assembly is really surprisingly fast! Visualising orbitals next!
Reposted by Manuel Ortuno
After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved:
g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread.
🔗 chemrxiv.org/engage/chemr...
#compchem
g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread.
🔗 chemrxiv.org/engage/chemr...
#compchem
g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...
chemrxiv.org
June 24, 2025 at 7:31 AM
After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved:
g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread.
🔗 chemrxiv.org/engage/chemr...
#compchem
g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread.
🔗 chemrxiv.org/engage/chemr...
#compchem
Reposted by Manuel Ortuno
👋 🤖 Meet El Agente–an autonomous AI for performing computational chemistry, made by the Matter Lab @uoft.bsky.social. This #LLM-powered multi-agent system making computational chemistry more accessible will soon be available worldwide. Sign up 4 the launch: acceleration.utoronto.ca/news/meet-el...
May 6, 2025 at 1:27 PM
👋 🤖 Meet El Agente–an autonomous AI for performing computational chemistry, made by the Matter Lab @uoft.bsky.social. This #LLM-powered multi-agent system making computational chemistry more accessible will soon be available worldwide. Sign up 4 the launch: acceleration.utoronto.ca/news/meet-el...
Reposted by Manuel Ortuno
🌟Submit your abstract until 20th April 2025! 🌟
📍 Where? Cultural Conference Center, Heraklion, Greece
📅 When? September 20-21, 2025
💡 What? Keynote lectures, oral presentations, poster sessions, and networking !
🔗 Details & free registration: www.euromof2025.com/i/YoungScien...
#EuroMOF2025
📍 Where? Cultural Conference Center, Heraklion, Greece
📅 When? September 20-21, 2025
💡 What? Keynote lectures, oral presentations, poster sessions, and networking !
🔗 Details & free registration: www.euromof2025.com/i/YoungScien...
#EuroMOF2025
April 14, 2025 at 6:00 AM
🌟Submit your abstract until 20th April 2025! 🌟
📍 Where? Cultural Conference Center, Heraklion, Greece
📅 When? September 20-21, 2025
💡 What? Keynote lectures, oral presentations, poster sessions, and networking !
🔗 Details & free registration: www.euromof2025.com/i/YoungScien...
#EuroMOF2025
📍 Where? Cultural Conference Center, Heraklion, Greece
📅 When? September 20-21, 2025
💡 What? Keynote lectures, oral presentations, poster sessions, and networking !
🔗 Details & free registration: www.euromof2025.com/i/YoungScien...
#EuroMOF2025
Reposted by Manuel Ortuno
Good news for the quantum chemistry group of the @ua.es!
The yearly classification of local research groups, based on the quality of the scientific publications in 2022-2023, ranked us among the top-3 best performers!
@chemortuno.bsky.social
#theochem #compchem
The yearly classification of local research groups, based on the quality of the scientific publications in 2022-2023, ranked us among the top-3 best performers!
@chemortuno.bsky.social
#theochem #compchem
a man in a suit and tie is holding a pen and hammer .
ALT: a man in a suit and tie is holding a pen and hammer .
media.tenor.com
March 26, 2025 at 4:06 PM
Good news for the quantum chemistry group of the @ua.es!
The yearly classification of local research groups, based on the quality of the scientific publications in 2022-2023, ranked us among the top-3 best performers!
@chemortuno.bsky.social
#theochem #compchem
The yearly classification of local research groups, based on the quality of the scientific publications in 2022-2023, ranked us among the top-3 best performers!
@chemortuno.bsky.social
#theochem #compchem
Indeed, many of my peer-reviewed research articles are there.
META stole your works to train AI. Here's the database. If they stole from me they probably stole from you too
www.theatlantic.com/technology/a...
www.theatlantic.com/technology/a...
March 20, 2025 at 5:26 PM
Indeed, many of my peer-reviewed research articles are there.
Reposted by Manuel Ortuno
🚀 Join Us!
We have an exciting opportunity to join our research group!
This fully funded PhD position is part of the IPCat training programme.
Feel free to reach out if you have any questions or need more information.
👉 Apply now: www.findaphd.com/phds/project...
#PhD #compchem
We have an exciting opportunity to join our research group!
This fully funded PhD position is part of the IPCat training programme.
Feel free to reach out if you have any questions or need more information.
👉 Apply now: www.findaphd.com/phds/project...
#PhD #compchem
March 18, 2025 at 12:51 PM
🚀 Join Us!
We have an exciting opportunity to join our research group!
This fully funded PhD position is part of the IPCat training programme.
Feel free to reach out if you have any questions or need more information.
👉 Apply now: www.findaphd.com/phds/project...
#PhD #compchem
We have an exciting opportunity to join our research group!
This fully funded PhD position is part of the IPCat training programme.
Feel free to reach out if you have any questions or need more information.
👉 Apply now: www.findaphd.com/phds/project...
#PhD #compchem
Recently in #ChemPhysChem, we looked into several semiempirical quantum methods to describe Zr-based #MOF nodes for catalysis, and GFN1-xTB performed the best! #CompChem
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
Evaluation of Semiempirical Quantum Mechanical Methods for Zr‐Based Metal–Organic Framework Catalysts
We evaluate semiempirical quantum mechanical (SQM) methods against density functional theory (DFT) to describe the metal–organic framework UiO-66 for catalytic applications. We examine geometries, re...
chemistry-europe.onlinelibrary.wiley.com
March 12, 2025 at 5:52 AM
Recently in #ChemPhysChem, we looked into several semiempirical quantum methods to describe Zr-based #MOF nodes for catalysis, and GFN1-xTB performed the best! #CompChem
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....