🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

The Open Catalyst Challenge results are in and we have our winners 🏆🎉: 🥇Casual AI from the University of Adelaide 🥈The Italian Job from the Italian Institute of Technology See the full results here opencatalystproject.org/challenge.html 🧵 1/5

📢 Paper alert! 🚀After a long journey, our study on N2 decomposition on Fe(111) is out: 📰pnas.org/doi/abs/10.107… (chemrxiv.org/engage/chemrxi…) 🔍We used a combination of ML and enhanced sampling to shed light on the role of dynamics in industrial catalysis! Some juicy insights 🧨⤵️

Would you like to see the follow-up to this work? There's already a preprint with Shivam Tripathi on how lateral interactions with adsorbed nitrogen change this picture! The story gets even more interesting: chemrxiv.org/engage/chemrxi…

When the realms of material science intersect with chemistry, the profound science of catalysis unfolds. Our recent work addresses the century-old question surrounding catalyst poisoning in Haber-Bosch. Luigi Bonati Parrinello Group doi.org/10.1021/acscat… #compchem #compmat

Excited to share my 1st independent preprint on data-efficient #ML potentials for catalytic & chemical reactions with Simone Perego💥 ➡️Uniformly accurate reactive MLPs with ~1k DFT calculations How❓Enhanced sampling + on-the-fly selection+ GNNs chemrxiv.org/engage/chemrxi… Short📜⤵️

Are you at #SCI2024? Our group is present with numerous contributions: • Luigi Bonati, today 28/08 h.12.00 green1 room • Umberto Umberto Raucci, 28/08 h. 16.30 blue2 • Michele Parrinello, tomorrow 29/08 h. 8.30 orange3 • Simone Simone Perego, 29/08 h. 10.00 yellow1 see you there!

New work on the decomposition of ammonia on iron has been published in ACS Catalysis! Simone Perego, Luigi Bonati and Shivam Tripathi used ML and molecular dynamics to get ab initio-quality insights into the effects of dynamics at operando temperatures!🧵1/3 IIT pubs.acs.org/doi/abs/10.102…

Also out in ACS Catalysis this collaboration with Prof. Muhler Ruhr-Universität Bochum within the #TransHyDE AmmoRef consortium! Luigi Bonati and Simone Perego used ML potentials and MD simulations to give a atomistic view of the early stages of nitridation pubs.acs.org/doi/abs/10.102… IIT 🧵