📣📣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...

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

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 :)

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

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

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!

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

👋 🤖 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...

🌟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

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

Indeed, many of my peer-reviewed research articles are there.

🚀 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

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....

A unique opportunity to collaborate with our group, the Grimme lab, and Prof. Frank Neese’s department at MPI-KOFO! Join us in integrating our latest semiempirical method, g-xTB, into ORCA – unlocking access to even more molecular properties. 📈 Interested? Apply now! 📧 Please reshare this post 🚀

Happy International Day of Women in Science. The National Science Foundation’s list of flagged words includes both “Women” and “Female.”

Very happy about the success of Kingdom Come: Deliverance II. I already got my PS5 copy, now let's find time to play it 🎮

My PhD student went to a previous edition and she really enjoyed it! Great science and friendly environment 👍🏻

I just started my Computational Chemistry course for undergrads (HF, SQM, Post-HF). Some concepts might be though, but it is fun to teach and rewarding when students seem genuinely interested!

The MSD group is looking for a PhD candidate in sustainable computational chemistry. - Design reactive homogeneous catalysts for sustainable processes - Develop bio-inspired catalysis with abundant non-precious metals Apply before 16th February 2025 via https://buff.ly/40PpmX1 and choose MSD.

CoRE MOF DB, 2024 version, is available @chemrxiv.bsky.social ! A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening doi.org/10.26434/che...

Wow, indeed. We predicted 15+ years ago that thermodynamically there was in principle nothing stopping extra large pore zeolites from being synthesised* (pubs.acs.org/doi/full/10....) and it's cool that such zeolites are indeed now being prepared experimentally. #chemsky #pormatsky #compchem

pubs.acs.org/doi/10.1021/... Our last contribution to disclose which method can efficiently predict the excited-state Hund’s rule violation: collaboration between @ctm-itodys.bsky.social , U. Namur (Belgium) and our group! #theochem #compchem #DFT #theochemsky #compchemsky

Please repost: We have THREE open #PhD positions in theoretical #chemistry Deadline Jan 6th Topic: Ion #transport in atomically thin #membranes made of 2D #polymers and #graphene derivatives www.verw.tu-dresden.de/StellAus/ste... #phdjobs #chemsky #chemjobs #phdlife #PhDposition #science #physics

Very bad timing, opening grant calls AND releasing two major videogames (Path of Exile 2 / Caves of Qud) 🥲

Grant writing mode ON ✒

Christmas "Plätzchen" are ready 😋

Interested in doing a PhD/Postdoc in #compchem in Spain? Come and join us! Applications for regional funding are already open: PhD: BSc after Jan 2020, average grade 8 (out of 10). www.gva.es/es/inicio/pr... Postdoc: PhD after Jan 2020 www.gva.es/es/inicio/pr... Deadline Dec 19, contact ASAP 😅

My (german) 2yo already says the umlaut better than me 😂😭

I have predoctoral and postdoctoral fellowships for candidates with a strong background in computer modelling in condensed matter physics or computational chemistry/biochemistry. Anybody interested contact me for details!

Welcome to the #compchem community at #chemsky!

Here is my "complex" #compchem cloud 😅 via scholargoggler.com

Want to join us in Vienna? 📣📣Together with @chhdellago.bsky.social and Ullise Stefanelli are looking for a PhD student to develop new methods bridging #excitedstatedynamics ☀️ and #rareevents 💎 and #machinelearning 🤖 jobs.univie.ac.at/job/Universi...

Hi! Glad to be here. I'll be posting about all things salt, as well as all about the Virtual Winter School on Computational Chemistry! You can register now at winterschool.cc. The VWSCC is completely free, and is held online 217-31 January 2025.