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
https://www.unb.ca/fredericton/science/depts/chemistry/index.html
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. 🧪💚
December 3, 2025 at 8:35 PM
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. 🧪💚
Reposted by UNB Chemistry
Watch Harri's award lecture next Thursday!
We would like to highlight the winner of the RSC Advances Outstanding Student Paper Award 2024 in the Inorganic Chemistry category, T. Harri Jones, for his contribution in doi.org/10.1039/D4RA... 🏆Congratulations!
Read more about Harri here: blogs.rsc.org/ra/2025/11/1...
Read more about Harri here: blogs.rsc.org/ra/2025/11/1...
November 27, 2025 at 2:20 PM
Watch Harri's award lecture next Thursday!
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
November 22, 2025 at 11:05 PM
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
Reposted by UNB Chemistry
As always, lively discussions and a whole-lotta-learning during QuNB seminars! (2/2)
November 15, 2025 at 3:28 AM
As always, lively discussions and a whole-lotta-learning during QuNB seminars! (2/2)
Reposted by UNB Chemistry
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)
November 15, 2025 at 3:28 AM
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)
Insightful lecture today by @ualberta.bsky.social Dr Arthur Mar on prediction principles in material chemistry, or how to not be a #cleverhans!
November 8, 2025 at 1:51 AM
Insightful lecture today by @ualberta.bsky.social Dr Arthur Mar on prediction principles in material chemistry, or how to not be a #cleverhans!
Reposted by UNB Chemistry
Happy to be highlighted by @unbresearch.bsky.social @discoverunb.bsky.social for this exciting work completed by Dr Mason Lawrence and Rob Horne on our team, supported by Research NB. blogs.unb.ca/newsroom/202...
From refinery waste to useful materials and green fuel: New research could revolutionize the global aluminum industry
New research by UNB chemistry professor Dr. Barry Blight could revolutionize how we deal with aluminum refining waste, aluminum recycling and even fuelling our world—reducing how much material ends up...
blogs.unb.ca
October 27, 2025 at 3:50 PM
Happy to be highlighted by @unbresearch.bsky.social @discoverunb.bsky.social for this exciting work completed by Dr Mason Lawrence and Rob Horne on our team, supported by Research NB. blogs.unb.ca/newsroom/202...
Reposted by UNB Chemistry
Join us in celebrating Research Celebration Week at UNB, October 6-10, 2025!
This week puts a spotlight on the impactful research happening at our university, and the talented and committed people who make it happen.
Find the full list of activities and more at: unb.ca/researchweek
This week puts a spotlight on the impactful research happening at our university, and the talented and committed people who make it happen.
Find the full list of activities and more at: unb.ca/researchweek
September 24, 2025 at 3:40 PM
Join us in celebrating Research Celebration Week at UNB, October 6-10, 2025!
This week puts a spotlight on the impactful research happening at our university, and the talented and committed people who make it happen.
Find the full list of activities and more at: unb.ca/researchweek
This week puts a spotlight on the impactful research happening at our university, and the talented and committed people who make it happen.
Find the full list of activities and more at: unb.ca/researchweek
Reposted by UNB Chemistry
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)
September 25, 2025 at 2:24 AM
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)
Congrats to Harri, job well done 🎉🥳
Many Congrats to Harri Jones for successfully defending his PhD yesterday! Thanks to Prof Dave Herbert of U Manitoba for acting as the external examiner. Well done, Harri! @chemistryunb.bsky.social @unbresearch.bsky.social
August 20, 2025 at 12:50 AM
Congrats to Harri, job well done 🎉🥳
Reposted by UNB Chemistry
Excited to see this long-running #CompChem collaboration with @cortogantese.bsky.social now in print! Led by the excellent Amir Ayati, we develop a new computational method to capture strong electron correlation. @uclchemistry.bsky.social @chemistryunb.bsky.social doi.org/10.1063/5.02...
Spin-generator coordinate method for electronic structure
We present a new application of the generator coordinate method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We
doi.org
July 24, 2025 at 8:09 AM
Excited to see this long-running #CompChem collaboration with @cortogantese.bsky.social now in print! Led by the excellent Amir Ayati, we develop a new computational method to capture strong electron correlation. @uclchemistry.bsky.social @chemistryunb.bsky.social doi.org/10.1063/5.02...
🎉Congrats to Emily Doucet from the Pöhls group for winning the C-Therm Award for Excellence in Solid-State Chemistry at #CSC2025
www.linkedin.com/posts/c-ther...
www.linkedin.com/posts/c-ther...
Congratulations to Emily Doucet from the University of New Brunswick for winning the C-Therm Award for Excellence in Solid-State Chemistry at CSC Ottawa 2025 (Chemical Institute of Canada / Institut… ...
Congratulations to Emily Doucet from the University of New Brunswick for winning the C-Therm Award for Excellence in Solid-State Chemistry at CSC Ottawa 2025 (Chemical Institute of Canada / Institut d...
www.linkedin.com
June 20, 2025 at 11:59 PM
🎉Congrats to Emily Doucet from the Pöhls group for winning the C-Therm Award for Excellence in Solid-State Chemistry at #CSC2025
www.linkedin.com/posts/c-ther...
www.linkedin.com/posts/c-ther...
Reposted by UNB Chemistry
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)
1. Ehsan Ghasempouri discussing Max-Cut inspired quantum circuit decomposition for spin glasses on Mon (arxiv.org/abs/2504.12096) [bottom center] (1/4)
June 20, 2025 at 11:20 PM
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)
1. Ehsan Ghasempouri discussing Max-Cut inspired quantum circuit decomposition for spin glasses on Mon (arxiv.org/abs/2504.12096) [bottom center] (1/4)
Reposted by UNB Chemistry
reference character is concentrated. The rest is dynamical correlation.
NOCI+PT2 becomes the work horse.
Ideas that have been floating between @hughburton.com and the QuNB group for a few years, it’s been an honour to work with these bright scientists (2/2) @chemistryunb.bsky.social
NOCI+PT2 becomes the work horse.
Ideas that have been floating between @hughburton.com and the QuNB group for a few years, it’s been an honour to work with these bright scientists (2/2) @chemistryunb.bsky.social
May 26, 2025 at 10:31 PM
reference character is concentrated. The rest is dynamical correlation.
NOCI+PT2 becomes the work horse.
Ideas that have been floating between @hughburton.com and the QuNB group for a few years, it’s been an honour to work with these bright scientists (2/2) @chemistryunb.bsky.social
NOCI+PT2 becomes the work horse.
Ideas that have been floating between @hughburton.com and the QuNB group for a few years, it’s been an honour to work with these bright scientists (2/2) @chemistryunb.bsky.social
Reposted by UNB Chemistry
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)
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)
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....
Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock
We introduce an electronic structure approach for spin-symmetry breaking and restoration at the mean-field level. The spin-projected constrained-unrestricted Hartree–Fock (SPcUHF) method restores the broken spin symmetry inherent in spin-constrained-UHF determinants by employing a nonorthogonal configuration interaction (NOCI) projection method. This method includes all possible configurations in spin space compatible with a Clebsch–Gordon recoupling scheme in a NOCI calculation. The tunable one-pair-at-a-time characteristics of the symmetry-breaking process in c-UHF allow us to reduce the computational costs of full projection. SPcUHF is tested on 4-, 6-, and 8-electron systems that exhibit dominant static and/or dynamic correlations.
doi.org
May 26, 2025 at 10:31 PM
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)
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)
Reposted by UNB Chemistry
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
April 30, 2025 at 5:50 PM
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
Reposted by UNB Chemistry
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
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
April 30, 2025 at 11:58 PM
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
Right “in resonance” with #WorldQuantumDay2025, #UNBResearch posted a research profile of the QuNB lab
blogs.unb.ca/research/202...
blogs.unb.ca/research/202...
“If we succeed, it will be a giant leap for humanity.” Meet the chair: Dr. Stijn De Baerdemacker, CRC in Theoretical Chemistry
Dr. Stijn De Baerdemacker is the Canada Research Chair (CRC) in Theoretical Chemistry at the University of New Brunswick (UNB). He’s also an associate professor of chemistry and associate research dir...
blogs.unb.ca
April 19, 2025 at 6:54 PM
Right “in resonance” with #WorldQuantumDay2025, #UNBResearch posted a research profile of the QuNB lab
blogs.unb.ca/research/202...
blogs.unb.ca/research/202...
Check out the #ResearchNB spotlight on the Blight lab @barryblight.bsky.social!
Incredibly honoured to be highlighted by one of my primary funders. The support from #ResearchNB (and its previous incarnations: NBHRF and NBIF) has been truly transformative for our work and the training of my team. Thank you!!
researchnb.ca/impact-stori...
researchnb.ca/impact-stori...
Engineering innovative solutions at the molecular level - Research NB
Dr. Barry Blight and his team of chemistry researchers at UNB play with molecules the way other people play with Lego. The remarkable structures they’re creating have the potential to…
researchnb.ca
April 19, 2025 at 6:48 PM
Check out the #ResearchNB spotlight on the Blight lab @barryblight.bsky.social!
Reposted by UNB Chemistry
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...
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.
www.uvic.ca
April 10, 2025 at 4:29 PM
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...
www.uvic.ca/faculty-staf...
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 🧪🧑🔬👩🔬👨🔬🥼⚗️💻
April 10, 2025 at 7:24 PM
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 🧪🧑🔬👩🔬👨🔬🥼⚗️💻
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).
March 30, 2025 at 3:33 PM
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).