Finally out! 🚀 What if reactions could discover themselves? Loxodynamics uses skewness-driven ML to uncover pathways in complex catalysis without prior guesses. https://t.co/v4zZm8bCA9
🚀 1st International School on Computational Catalysis
📍 Modena, Italy | 📅 June 10–12, 2026
For PhD students & early-career researchers: lectures + cookbook-style tutorials + networking
Organized with @SocChimIta (DCTC) & @ORNL
🔗 https://t.co/Ejxxju8lRc
🎄 Xmas Eve present for catalysis nerds 🎁
New paper out in J. Catal.: protonation dynamics of ethanol–water clusters in H-ZSM-5, using ML potentials + metadynamics.
Solvation, protons, free-energies...
👉 https://t.co/ypeqrcTMWB
#ML + #enhancedsampling keeps delivering 🚀
The most energetic molecule ever, and only the second ever neutral nitrogen molecule, hexanitrogen, has been isolated and characterised by researchers in Germany.
https://t.co/TcZHhsAKFm
Key findings:
• Detailed reaction mechanism with transition states • Insights on substrate positioning & active site dynamics • Design principles for engineering more active and stable PETases
This work brings us closer to efficient biocatalysts for plastic recycling.
🚀 Excited to share our new paper in ACS Catalysis where we used advanced QM/MM simulations to uncover how PETase orchestrates bond cleavage in PET at the atomic level. 🔬🌱
https://t.co/fsHvsJX2xS
Every time @musichemlab invites me to a workshop, I end up in the most fabulous places. Grateful to be part of this spring meeting in Capri. Many thanks to @anitachemwalker and @quantumpeacock for having me!
🇬🇧 Excited to share my article on La Chimica e l’Industria! It covers computational catalysis and its role in advancing modern computational chemistry. 📄 Read here: https://t.co/7OLtColCPa
🇮🇹 Felice di condividere il mio articolo su La Chimica e l’Industria @SocChimIta!
Parlo di catalisi computazionale e dei suoi sviluppi nella chimica teorica e applicata.
📄 Leggi qui: https://t.co/7OLtColCPa
@UNIMORE_univ