UNB Chemistry

@chemistryunb.bsky.social

Department of Chemistry at the University of New Brunswick situated at unsurrendered and unceded traditional Wolastoqey land. 🧪🧑‍🔬👩‍🔬👨‍🔬🍁 https://www.unb.ca/fredericton/science/depts/chemistry/index.html

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)

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)

Hugh Burton@hughburton.com · last yr.

Our collaboration with @cortogantese.bsky.social on spin-constrained projected HF is now published! New methodology for multireference #CompChem problems without active spaces. @uclchemistry.bsky.social @pubs.acs.org doi.org/10.1021/acs....

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

Chemical Institute of Canada@ciccheminst.bsky.social · last yr.

The Canadian Journal of Chemistry Best Paper Award recognizes the “best paper” published in the volume year of the Canadian Journal of Chemistry (CJC). Congrats to Amer El-Samman & @cortogantese.bsky.social of the University of New Brunswick on being the recipients of this award. buff.ly/5RkYtx1

UVic Chemistry is hiring. We're looking for an Assistant Professor in experimental chemistry, particularly in one of the areas of physical and/or inorganic chemistry. More details in the ad below. Great department & part of the world to live! #facultychemjobs www.uvic.ca/faculty-staf...

CHEM 270-151 - Faculty & staff - University of Victoria

Inspired by and honouring place, we are a community-minded, globally engaged university where we transform ideas into meaningful impact.

uvic.ca

Final fotoshoot for year-end highlight #2: Chem4000 honours presentations. Congrats to all researchers for your awesome research over the year and presentations today. Proud & sad to see some of you fly out, happy to see some of you return after summer in different roles!! #chemsky 🧪🧑‍🔬👩‍🔬👨‍🔬🥼⚗️💻

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Dr Ghislain Deslongchamps (left) introducing former Chem4000 Honours student Alain Dechênes, now Vice-President of the Montréal-based Chemical Computing Group (of MOE notoriety), reminding us (right) about the importance of computing in (bio)chemistry during Department Seminar (for a packed room).

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