One aspect i like about the current peer reviewing model for conferences is that reviewers can point out their level of confidence and/or familiarity with the subject.

Congrats to (soon-to-be-Dr) Mostafa Javaheri for successfully defending his PhD thesis today! As a true Janos, he defended his work between quantum and bio-chemistry. Well done!

Come join us @uwinnipeg.bsky.social Chemistry! Tenure-track Assistant Professor in Biochemistry. Submit by April 20 for full consideration. Please share widely and DM or email me if you would like more info. #chemjobs #facultychemjobs

What’s the connection between hearing loss, social isolation and dementia onset? A group of doctors brought this question to Dr. Ted McDonald, director of UNB's DataNB institute, and together they dove into the data to find out. Read more about what they discovered: blogs.unb.ca/newsroom/202...

Our paper on “occupancies vs embeddings” received an accolade from the editors at Theor. Acc. Chem @springernature.com . The question we asked over the last few years was: “if a graph neural network learns from DFT potentials, does it _get_ there is an underlying density”? The answer is: maybe yes?

Michael Schuurman from @uottawa.ca /NRC showing how ultrafast spectroscopy can help us better understand isomerization processes in the a/diabatic picture in today’s department seminar.

Awesome to have NRC/@uottawa.ca Michael Schuurman visiting the QuNB lab, here introducing us to a/diabatic couplings. Looking forward to the seminar tomorrow [email protected]

I’m starting to realize the main reason I don’t get replies to my e-mails is not that people are ghosting me, it is that my own e-mails are buried under a pile of other unsent *drafts* stuck in my outbox ….

Today’s seminar in the @chemistryunb.bsky.social department featured our postdoc Omid Tarkhaneh, talking about their PhD work on machine learning HOMO-LUMO gaps using ensemble learning. #compchem

I'm currently advertising a two year PDRA position in simulating actinide X-ray spectra at @manchester.ac.uk. Feel free to DM or email me if you have any questions about this position. www.jobs.manchester.ac.uk/Job/JobDetai...

🚨Job alert!! Potential Postdoc @ UNB! 🌐 We’re seeking candidates outside Canada for a possible Canada Impact+ nomination in synthetic data + healthcare optimization. 🏠 Candidates will be embedded within UNB’s RIDSAI (www.unb.ca/ridsai/) IBME (www.unb.ca/ibme/) & DataNB (www.unb.ca/datanb/) (1/2)

Given that I seem to have worked more on proteins than H2 in the last few years, this one hits home ... www.smbc-comics.com/comic/unifie...

For more info on the program see nserc-crsng.canada.ca/en/canada-im... or feel free to DM me. [3/3]

Here’s for a happy winter break for those who had 10+ things on their December list “to finish *absolutely* before the break”, and were able to bring it down to 8+ tonight…. (That is: if we consider an all-nighter to still be part of tonight …. Otherwize: 9+…). #Happy-end-of-2025!! 🥂

Great piece on housing, very relevant to #nbpoli and #cdnpoli given the rise of investment-owners (the great housing grab) and the growing affordability crisis. Plenty of suggestions for provincial and municipal leaders. @jaimepalomera.bsky.social www.theguardian.com/commentisfre...

Going back to last week, when I presented my experiences with a “Specifications Grading” (SG) assessment format for my Chem2002 quantum chemistry course at #unb during the Kaleidoscope Teaching Showcase 2025, organised by the Centre for Enhanced Teaching and Learning. (1/4)

I was today years old when I realized that long division in binary is neat and cute.

I’m not the only one who struggles filtering the signals from the noise… qubitsok.com/papers

Mood

Right before the white season hits: green chemistry with #upei’s Dr. Marissa Clapson during the department’s last departmental seminar, educating us on the diversity of sustainability and sustainability of diversity. 🧪💚

Our seminar coordinator Dr. Jan-Hendrik Pöhls (left) introducing 2025’s Toole lecturer Dr. Alex Voznyy from @utsc.utoronto.ca presenting lessons learned from #AI for materials discovery, or extrapolation ≠ interpolation. #chemsky #canchem

Together with Giuseppe Di Giulio and Saskia Demulder we are putting together a special issue of J. Phys. A on "Krylov Complexity Across Scales: From Quantum Many-Body Systems to Black Holes". Let me know if you're interested in contributing! Details here: iopscience.iop.org/collections/...

Wonderful hosting Ruben Van der Stichelen again in the QuNB lab during a quick hop from his @fwovlaanderen.bsky.social long stay abroad at the Izmaylov lab at UofT. Quantum chemistry in the age of NISQ and the seniority quantum number. (1/2)

Wonderful lecture by Dr. Tomoya Shiota from Osaka University to the QuNB group. Impressive progress on how to combine #compchem data from seemingly disjoint datasets (inorganic vs organic) and how to make them work together in a transparent ML framework. (1/2)

The flex to go into a pagelong “clarification” to the reviewer, but then change nothing to your manuscript, will never cease to bewilder me….

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