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Congrats Etienne Palos on the best talk award yesterday! UnifrChemistry Swiss Chemical Society

It was a lovely symposium! Enjoyed it much

Very happy about our currently running CECAM workshop about the interface of AI and DFT with the Kulik Group and Augusto Gerolin 🇺🇦 at EPFL Fred Hamprecht on ML of orbital free dft.

I am happy to share the latest work I did with Heng, Elias and Stefan Vučković! We derive an exact formulation for the wavefunction-based correlation energy densities using the Møller-Plesset Adiabatic Connection: doi.org/10.26434/chemr…. Please check it out!!!

We are already on Day 3 of the workshop "Density Functional Theory and Artificial Intelligence learning from each other" in sunny CECAM-HQ. This afternoon, Fang Liu (Emory University) & Michael Herbst (EPFL) will present their talks.

Our latest work on ``exotic" ideas to develop accurate approximations for the KS potential is published open access. Check it out! doi.org/10.1063/5.0243… #comotionfunctions Federica Agostini

So Orb has blown me away again. I simulated the carbonic anhydrase enzyme with it: one of the most important and well studied enzymes in biology. (It converts CO2 to bicarbonate and is involved in many diseases and could also be useful for carbon capture.) Remarkably, despite

American Physical Society was 🔥, now to American Chemical Society in the 619! 🌊 If you’re at ACS, come see our recent progress on MPAC functionals on Tuesday afternoon! Many thanks to Heng, Kim Daas, Francesco Paesani and Stefan Vučković for their support and collaboration

Another benchmarking work with the talented Stefan Vučković This one is for the people taking quantum theory to new places. Representative benchmark sets of small molecules to test new theories with shitty implementations. chemrxiv.org/engage/chemrxi…

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…

Very happy to share this preprint! This perspective is "Part 1" of my time unifrResearch as a ThinkSwiss fellow, with Heng, Kim Daas, E. Fabiano, Paesani Lab, and Stefan Vučković. Check it out, and stay tuned for Part 2!

Great work, Etienne Palos ! See our work on getting high accuracy for noncovalent interactions, including those beyond the reach of dispersion-enhanced DFT, by Moller-Plesset functionals

Minisymposia: AI and Nanotechnology: Leveraging Computational Advances for Environmental Sustainability; organized by Prof. Marco Lattuada and Miroslava Nedyalkova within Platform for Advanced Scientific Computing (PASC) Conference 2025 on 16-18/06/2025! pasc25.pasc-conference.org

Very happy to share our preprint of work led by Heng on making DFT accurate for charged systems, with broad implications for biochemistry, enzymology, and materials. Big collaborative effort Péter Nagy TCPUniLu UnifrChemistry 🔗 doi.org/10.26434/chemr…

Officially a Ph.D.! I am grateful to my advisor, mentors, collaborators, & my family for their support. Especially today, I want to say that I’m a proud 1st gen graduate & Mexican American. Good, hard working folks come from all backgrounds & I will strive to do my best always!

Very excited and proud of this incredible team effort #compchem

Big news from #WATOC2025 ! 🎉 Eduard Matito 🎗 has just announced that he’ll be hosting the 21st International Conference on Density Functional Theory and its Applications — #DFT2026 in Donostia / San Sebastián, Spain!

Very proud of you, guys!! #watoc2025 #compchem UnifrChemistry

DIPC Ikerbasque UPV/EHU TheoChem_EHU QuantumChemDev 👇 dft2006.com #DFT2026