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The cat is out of the bag! Our team is officially one of the six finalists for the Association for Computing Machinery 2024 #GordonBellPrize—the highest award in high-performance computing. 🏆 Looking forward to discussing more about what we have achieved at SC25 2024 in November! Read

For all the #compchem #Lego enthusiasts out here - consider supporting the Working Turing Machine idea (not mine) ideas.lego.com/s/p:10a3239f45…

Collaborations between theory and cutting-edge experiments are unlocking new insights into supramolecular #catalysis! Check out doi.org/10.1039/D3SC05… and doi.org/10.1002/anie.2…. #SupramolecularChemistry #CompChem #DFT #Collaboration #Innovation

Thank you and congratulations David David Huang from all of us in Royal Australian Chemical Institute #ozchem community!

Just out in Chemical Communications! The ionic liquid [NEt3Me][Cl3] reacts with P4 to form [PCl6]-. It shows interesting chemistry. It can also release PCl3 at elevated temperatures and acts as a potential PCl3 storage material. Great cooperation with Müller Group Berlin pubs.rsc.org/en/content/art…

Happy that the paper about our many-body expansion (MBE) software is now out in The Journal of Chemical Physics : doi.org/10.1063/5.0231…

I’m getting ready to deliver a 3-day mini-course on MBPT and its diagrammatic representation at QiTCS in Qingdao. The course content is attached. It is something like a brief summary of CEM 993 that I offer at MSU (accompanied by 44 videos on YouTube m.youtube.com/results?search…).

Interested in self-driving labs for sustainable polymer additives? If so, there's a PhD project with Nick Warren and me that you might like. findaphd.com/phds/project/s… It is competition based and includes UK tuition fees and an enhanced stipend due to our industry partner.

#compchem Good read: Good Practices in Database Generation for Benchmarking Density Functional Theory doi.org/10.1002/wcms.1…

doi.org/10.1016/j.mems… Journal of Membrane Science GO membranes for industrial #WastewaterTreatment.  We achieved over 99% removal of small molecular dyes, even at high concentrations. This scalable and stable approach brings 2D-membrane technology closer to real-world applications.

unsw.edu.au/news/2025/01/i…

Do you know the difference between coherent and decoherent quantum tunneling? We neither. But in this article we did our best to understand the different kinetics that appear in different molecular tunneling regimes. Hopefully we got something right🤷‍♂️ sciencedirect.com/science/articl…

I am happy to be part (with Xiaojun Ren of #UNSWTeamGraphene ) of this collaborative work ( published in Wiley #Small led by Prof #RichardOlsson- KTH Royal Institute of Technology. This new graphene oxide synthesis method offers a sustainable alternative to natural graphite

Great news from our group: Karthik Gururangan (developer of adaptive CC(P;Q), CIPSI-driven CC(P;Q) & ec-CC, DIP-EOMCCSDT(4h-2p), github.com/piecuch-group/…, and github.com/piecuch-group/…) defended his PhD! Dr. Karthik Gururangan will join Evangelista Lab as a postdoc. Warmest congrats, Karthik!

🎉 Big news! MolSSI is now offering high-quality courses on Udemy! Our "Intro to Quantum Chemistry" course is ideal for undergrads & grads diving into Gaussian-based simulations. Get 85% off with code: D8A475313E0A94E03FFB. Offer ends May 18! Enroll via: shorturl.at/vL3fr

25.1 release of MRCC #compchem package at mrcc.hu: - feature review paper: doi.org/10.1021/acs.jp… - basis set corrected double-hybrid DFT: doi.org/10.1021/acs.jp… - MPI+OpenMP parallel & reduced-cost explicitly correlated MP2 & CCSD(T): doi.org/10.1021/acs.jc…

Wonderful news, Giuseppe! Huge congratulations on this fantastic and well-deserved achievement!!

Fantastic paper and cover!

Hi everyone, today's the big day. For the first time in 30 years of music-making, I have a solo album being released by a legitimate record label. Noiserpuss - Handcrafted A digital release by Detroit Underground detund.bandcamp.com massive <3 to DJKERO 💽💾☠™️

It snowed in Guyra too :-). My kids had the best day ever!