Stefan Vučković
@stefan_theochem
Followers
868
Following
297
Media
31
Statuses
187
Head of Theoretical Chemistry lab at University of Fribourg (🇨🇭). From 🇷🇸. Views are my own
Joined November 2020
Skala is now available to everyone! Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback. #compchem
The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub. https://t.co/XbOp9pC7ew
4
91
420
🚨 PhD & Postdoc positions in Computational Chemistry 🚨 Funded by SNSF + ERC Starting Grant in my group @unifrChemistry (Fribourg 🇨🇭). Focus: ML × DFT (method development & applications). Please RT 🙏 📄 Info & apply:
3
58
149
QUEST Database of Highly-Accurate Excitation Energies | Journal of Chemical Theory and Computation https://t.co/VJqnkRkNBq
#compchem
pubs.acs.org
We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the quest database. This database includes 1489 aug-cc-pVTZ VTEs (731...
0
8
44
Our work with @stefan_theochem x @PaesaniLab on approaching CCSD(T) accuracy for a variety of noncovalent interactions with minimally-empirical Møller-Plesset adiabatic connection functionals is now in @JPhysChem Lett! 🔗 https://t.co/V7Zb9tZs4D Excited to see MPAC25 at work!
pubs.acs.org
Møller–Plesset adiabatic connection (MPAC) theory provides a powerful framework for constructing approximations to wave function-based correlation energy, enabling modeling of noncovalent interacti...
0
8
37
The 21st International Conference on Density Functional Theory and its Applications will take place in Donostia (Spain) from Aug 23–27, 2026. Save the dates! 🔬✨ https://t.co/7iimmusXo0
#DFT2026 Check out the lineup of speakers:
0
3
12
0
1
15
Big news from #WATOC2025 ! 🎉 @eduardmatito 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!
0
7
43
Very excited and proud of this incredible team effort #compchem
Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, green fertilizers, precision drug discovery, and more. https://t.co/LuH7ZFgyVv
2
21
106
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!
8
2
79
Very happy to share our preprint of work led by @HengZ_921 on making DFT accurate for charged systems, with broad implications for biochemistry, enzymology, and materials. Big collaborative effort @nagyrpeter @TCPUniLu @unifrChemistry 🔗
0
4
16
Minisymposia: AI and Nanotechnology: Leveraging Computational Advances for Environmental Sustainability; organized by Prof. Marco Lattuada and @MiroslavaNedya1 within Platform for Advanced Scientific Computing (PASC) Conference 2025 on 16-18/06/2025! https://t.co/ggcOM9t4i3
pasc25.pasc-conference.org
The Platform for Advanced Scientific Computing (PASC) Conference, co-sponsored by the Association for Computing Machinery (ACM) and the Swiss National Supercomputing Centre (CSCS).
1
2
4
Great work, @EtiennePalos ! See our work on getting high accuracy for noncovalent interactions, including those beyond the reach of dispersion-enhanced DFT, by Moller-Plesset functionals
Very happy to share this preprint! This perspective is "Part 1" of my time @UnifrResearch as a @thinkswiss fellow, with @HengZ_921, @kjdaas, E. Fabiano, @PaesaniLab, and @stefan_theochem. Check it out, and stay tuned for Part 2!
0
0
4
Very happy to share this preprint! This perspective is "Part 1" of my time @UnifrResearch as a @thinkswiss fellow, with @HengZ_921, @kjdaas, E. Fabiano, @PaesaniLab, and @stefan_theochem. Check it out, and stay tuned for Part 2!
0
1
3
25.1 release of MRCC #compchem package at https://t.co/hBcIe18i04: - feature review paper: https://t.co/Z4oh4ONwSx - basis set corrected double-hybrid DFT: https://t.co/MFNBYIAAdQ - MPI+OpenMP parallel & reduced-cost explicitly correlated MP2 & CCSD(T):
pubs.acs.org
Parallel algorithms to accelerate explicitly correlated second-order Mo̷ller–Plesset (MP2) and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations and benchmarks on...
0
10
41
Another benchmarking work with the talented @stefan_theochem 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. https://t.co/jLDpHSpU5F
0
1
7
@APSphysics was 🔥, now to @AmerChemSociety in the 619! 🌊 If you’re at ACS, come see our recent progress on MPAC functionals on Tuesday afternoon! Many thanks to @HengZ_921, @kjdaas, @F_Paesani and @stefan_theochem for their support and collaboration
0
3
7
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
10
53
342
Our latest work on ``exotic" ideas to develop accurate approximations for the KS potential is published open access. Check it out! https://t.co/HqQn9FTjcu
#comotionfunctions
@FedericaAgosti9
pubs.aip.org
We model the Hartree-exchange–correlation potential of Kohn–Sham (KS) density-functional theory adopting a novel strategy inspired by the strictly correlated-el
0
7
19
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 (@EmoryUniversity) & Michael Herbst (@EPFL_en) will present their talks.
3
5
45