Insightful lecture today by @ualberta.bsky.social Dr Arthur Mar on prediction principles in material chemistry, or how to not be a #cleverhans!

Did I miss the memo? cccbdb.nist.gov is down/offline? #compchem #theochem

Audrey has the coolest research projects (pun intended!)!

I would laugh if this wasn't so true 😭

One thing I always appreciate about seminar abstracts from mathematicians is the courtesy towards their collaborators: “Joint work with X & Y” 🙇‍♂️

Note to self: if you’re working remote, and the only thing you have is a touchpad and no mouse: middle click is 3(!) fingers! #fedora #firstworldproblems #iwastodayyearsold

The shape of chemical space: www.biorxiv.org/content/10.1... github.com/mqcomplab/NAMI

When a Machine Learning model trains on just DFT energies, does it pick up there is an underlying quantity that governs the data: the electron density? We set out to investigate that question, and looked at electron populations in very much the same way we looked at embedding representations (1/5)

We spoke to scientists who left the USA during Trump's first term. Here is their advice go.nature.com/42oi3pu

Guess ⚽️

Time, Coffee, Slaters & Staedtler, four of the reasons why I became an academic, I guess… #theochem

The call for the first 2y postdoc position on this new project with a start by early 2026 (Jan/Feb) is now live: efzu.fa.em2.oraclecloud.com/hcmUI/Candid... Please share & repost. Deadline is 14 Sept. Copenhagen is a truly wonderful place to live and we offer excellent terms of employment at DTU.

Lot’s of metaphors in today’s @nytimes.com #spellingbee, but hey! Happy First Day of School! 📚

Yearly QuNBBQ concludes Summer2025. Very happy to have this great bunch of talents (+partners +collaborators +kiddo +care bear) in my team! #ProudPI #chemsky @chemistryunb.bsky.social @unbresearch.bsky.social

Yesterday’s @nytimes.com #wordle was something…

Huge congrats to soon-to-be Dr. Amir Ayati for successfully defending his PhD thesis earlier today! Beautiful finale of 4+ years of collaborative work on (re-)intruding spin-breaking and restoration methods in quantum chemistry! 👏🎉 (1/2)

We are delighted to announce that our perspective article, “Steering towards safe self-driving laboratories (SDLs),” has been accepted for publication in Nature Reviews Chemistry. Link: www.nature.com/articles/s41...

Anyone know what program & settings was used to make these figs? I assume it isn't pymol or chimera (pic from @asimovpress.bsky.social on the other site)

Delighted to have Mohammad Ahmadpoor from Augusto Gerolin’s lab @uottawa.ca over to optimally navigate us through (quantum) optimal transport! “Interesting things happen at the borders -transitions- not in the middle where everything is the same” — #nealstephenson #math&chem

Another book in the books! 📚 Close to a decade of notes compiled in 9 notebooks! #staedtler0.3 #leuchtturm1917 #quantum

New PostDoc opportunity in #CompChem at @uclchemistry.bsky.social Join our exciting research to develop novel wavefunction theory for open-shell ground and excited states in molecules. Find out more about our group at www.hughburton.com Please share widely! www.jobs.ac.uk/job/DOE518/r...

Lightning visit from Augusto Gerolin to the QuNB lab discuss new/ongoing projects on Quantum Optimal Transport on quantum devices. Always inspiring! #qot #quantchem #qimmiq #nsercalliance @uottawa.ca

Ich hatte hier jüngst ein Video aus einer Vorlesung gepostet. Es stieß auf reges Interesse, und mehrfach kam die Frage nach einer Version zum Teilen. Hier ist sie nun; Link im nächsten Post. Es geht um das brutale physikalische Maß für alles Weitere. Und darum, die Menschlichkeit nicht zu verlieren.

An interesting aspect of being a contemporary scientist is that you can take any random musing of two seemingly disconnected subjects together, and there *will* already be a paper somewhere. Today’s case in point: “quantum” + “swarm intelligence” #lifeofscientist

Excited (pun intended) about Delaram Jahani's visit, who will be working on charge transfer processes in photovoltaic organic solar cells using geminal-based techniques with us. Grateful to @mitacscanada.bsky.social for the support! www.ac.umk.pl?id=42166 #theochem #2>1 #geminals #quantchem

Does anyone have good experiences to share using LLMs with SMILES strings #chemsky 🧪⚗️

Interested in our mission to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We're hiring a senior software engineer and a senior researcher: jobs.careers.microsoft.com/global/en/jo... jobs.careers.microsoft.com/global/en/jo...

Our approach is interesting in particular for the LCHS algorithm where the representation of constraints is not immediately obvious. 📜Link to preprint: arxiv.org/abs/2506.21751

Throwback to a previous life: nucleosynthesis. When I left the field in ~2010, lots of talk about the elusive r-process and the opportunities FRIB would provide. The i-process appears to be a “gift from the heavens”. Still very excited about this science www.quantamagazine.org/physicists-s...

🚀BayesOpt for "large" Coarse-Grained Models! BayesOpt enabled the optimization of a 41-parameter CG model without traditional heuristics or task decomposition. arxiv.org/abs/2506.22533 #compchem #AI4Science #machinelearning

😳 University of Virginia President Resigns Under Pressure From Trump Administration www.nytimes.com/2025/06/27/u...

Strong delegation from @chemistryunb.bsky.social QuNB group at @ciccheminst.bsky.social #csc2025 meeting in Ottawa! Contributions from 1. Ehsan Ghasempouri discussing Max-Cut inspired quantum circuit decomposition for spin glasses on Mon (arxiv.org/abs/2504.12096) [bottom center] (1/4)

If automating 🤖, coding 🧑‍💻 and collaborating 🤝 are your thing, we've got a cool job for you! Applications close 26th June, so don't delay! careers.astrazeneca.com/job/gothenbu... #AutomationChemjobs #Chemjobs

showyourstripes.info/l/northameri... Ribbit…

The 2026 Chemistry Faculty Jobs List has 4 tenure-track positions: docs.google.com/spreadsheets... #facultychemjobs #chemsky #chemjobs

📢 chemists: annual ChemRxiv survey is now live, to better understand the community's use and perception of preprints, your thoughts and needs. americanchemical.co1.qualtrics.com/jfe/form/SV_... Survey takes about ten minutes, and you can enter a drawing for one of three $100 gift cards

Felt a bit judgy today. #cwsf-espc

Very happy to have this one out! Two takeaways or tl:dr’s: 1. Spin projection is known to be “too expensive” as an N-body operation, but not if you focus on the relevant (valence) space where static correlation strikes. 2. This basically helps you identifying the active space where the multi (1/2)

👋 🤖 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...

Coming up in a few short hours! Online info session on ERC research funding possibilities for researchers in USA and Canada. 12:00 PM Eastern / 9:00 AM Pacific / 6:00 PM CEST. Register 👉 europa.eu/!gX3Dgv

Quick question to #compchem, do folks ever estimate the financial cost of what their computed time would be on national/international supercomputers? Like how could i estimate the savings in dollars (either to me or the HPC resources) if i, for example, develop a method thats 20% faster?

Too accurate. Been working through the 0:21 point since basically forever 😅

Very proud of the team effort that went into this! UG’s Stef De Castro (pKA) and Brooke Morton (13C- NMR), wonderfully mentored by recently minted PhD Amer El-Samman (logS)! It was the smoking gun for us that embeddings from GCNNs could learn actual chemistry #ProudPI

I still remember where I was when I was introduced to the concept of Scanning Tunnelling Microscopy ... xkcd.com/3080

Wonderful talk and discussion by Alexandre de Camargo from @rovargash.bsky.social group at #QuNB group meeting this morning, sailing us through a #NormalizingFlow perspective of #Orbital-FreeDFT. More details at: dx.doi.org/10.1088/2632... #chemsky #theochem #ml4chem

Check out the #ResearchNB spotlight on the Blight lab @barryblight.bsky.social!

Right “in resonance” with #WorldQuantumDay2025, #UNBResearch posted a research profile of the QuNB lab blogs.unb.ca/research/202...

I'm seeking graduate students interested in studying nectar evolutionary ecology. Masters or PhD. Sep 2025 or Jan 2026 start. Interested students encouraged to apply by May 5 to be eligible for additional scholarships. #gradschool #flower #evolution #nectar #pollination

With an important sub arc for Kahneman’s “Thinking fast & Slow”