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We start our session today with Boris Kozinksi Boris Kozinsky talking about large-scale simulations of catalytic surface dynamics with first principles machine learning CECAM

We start the last day of our CECAM workshop "Advances in catalytic reactivity simulations under operando conditions" with Michael Janik talking about Intermetallic catalysts for catalytic active site design

I've enjoyed a lot attending the CECAM workshop con operando catalysis organized by GiovanniMaria Piccini Luigi Bonati Umberto Raucci and folks! Dynamics rocks!

It has been a memorable journey and a great honour to organise this CECAM representing UNIMORE along with outstanding partners such as IIT Oak Ridge Lab UC Berkeley

Final group photo of the CECAM workshop on "Advances in catalytic reactivity simulations under operando conditions"! Thanks to all participants for your valuable contributions and stimulating discussions and to IIT FondazioneFAIR for support & CASALE SA for sponsor

Thanks to the co-organizers V. Glezakou Oak Ridge Lab, Teresa Head-Gordon Lab & M. Head-Gordon UC Berkeley, GiovanniMaria Piccini UNIMORE for shaping a fantastic scientific program and to the local committee (Umberto Raucci Francesco Mambretti G. Bovolenta Enrico Trizio) for making everything run smoothly!

Check our latest work By Sudip Das and Umberto Raucci on PNASNews !!

Our work on using graph neural networks to build collective variables is now out on JCIM & JCTC Journals ! Check it out! 🧃: doi.org/10.1021/acs.jc… IIT

It has been wonderful to host and spend time with Michele Parrinello Parrinello Group for two days at UNIMORE!

📢Out now: a semi-automatic enhanced sampling method for rare events, from Parrinello Group, that allows sampling reactive events and calculating free energy simultaneously. nature.com/articles/s4358… 🔓rdcu.be/ekJQO

Very interesting and powerful method! Congrats Enrico Trizio Peilin Kang Parrinello Group

Check out our new preprint on ML-based semi-automated, fast & cheap enhanced sampling method for predicting accurate free energy surface & TS for enzyme catalysis. Able to fine-tune structure-activity relationship towards rational enzyme & drug design.