Announcing the 2024 #MSCA calls! 🧑‍🔬🧬🔭🧑‍💻🚀 This year, €1.25 billion will support: 🟣 Doctoral & postdoctoral programmes 🟣 Collaborative research projects 🟣 Employment & training for up to 10,000 researchers! Help us make 🇪🇺 science and R&I shine! Apply today 🙌 1/4 🧵⤵️

GiovanniMaria Piccini CECAM-FR-MOSER UC Davis FX Coudert UC San Diego And now we are listening Tomasz Piskorz from Duarte Group Fernanda Duarte

⏲️Time is running out! Submit your poster abstract for our upcoming Faraday Discussion on Data-Driven Discovery by July 1st. This is a fantastic opportunity to present your work and contribute to this discussion. #compchem For details rsc.li/3QdkKDz

Congratulations to Bastian on starting his #MSCA Fellowship (UKRI Guarantee) this week! 🎉 We're lucky to have him on our team. He'll be working on the modelling and design of TM catalysts for sustainable energy applications using ML/electronic structure methods Oxford Chemistry

Delighted to see Alistair's work J Org Chem/Org Lett! We introduce a simple model for predicting strain-based reactivity, moving beyond the prevalent idea of geometric strain. As someone once said "Everything should be made as simple as possible, but no simpler"pubs.acs.org/doi/10.1021/ac…

Delighted to share this work with Paul Lusby Lloyd-Jones Research Group on the mechanistic elucidation of cage-catalysed Michael addition. Our #compchem study revealed the entropic origin of catalysis, confirmed by experiments. Congrats Tomasz Piskorz for leading modelling efforts Oxford Chemistry

A few weeks ago, we held our summer barbecue, celebrating everyone's hard work and achievements with family and friends. We also said farewell to those leaving us for new adventures. We hope everyone enjoys a well-deserved break this summer!

🥳🥳🥳Super happy to have a JCIM & JCTC Journals cover for our work with Duarte Group Fernanda Duarte Tomasz Piskorz showing the angle-based algorithm of #CageCavityCalc for calculating & visualizing cavities in #MolecularCages IDM Oxford Chemistry Full info🧵👇: doi.org/10.1021/acs.jc…

After a long journey, extremely happy to see Zhang Hanwen and Veronika Juraskova's work on MLPs in Nature Communications! 🎉 Check this blog summarising how this training approach facilitates modelling chemical reactions in solution communities.springernature.com/posts/modeling… Oxford Chemistry #compchem

Check out our recent work on reactive MLPs, so much chemistry to be explored! Fantastic efforts led by Zhang Hanwen and Veronika Juraskova #compchem TMCS CDT Oxford Chemistry

Excited to announce the first 4 speakers for our upcoming 2025 edition! 1️⃣ Prof. Avelino Corma from Universitat Politècnica de València 2️⃣ Prof. Fernanda Duarte from Duarte Group 3️⃣ Prof. Makoto Fujita from UTokyo | 東京大学 4️⃣ Dr. Giulia Moncelsi from Elsevier for Life Sciences Stay tuned and get ready to be inspired! 🌟

The group had an excellent time at the recent #CompChem Gordon Research Conferences, with Veronika Juraskova, Aleksy, and Wojtek presenting their work—many thanks to Robert Paton and Dr Natalie Fey for organising. We look forward to Barcelona 2026!

Read the latest Ineos Oxford Institute for Antimicrobial Research spotlight featuring our very own Wojtek Treyde! Learn about his PhD work on combating AMR using molecular modelling and ML techniques, working closely with lab-based researchers. Oxford Chemistry ineosoxford.ox.ac.uk/news/computati…

Thanks, Grant Hill and team, for organising such a great meeting and for the opportunity to present some of our work led by Veronika Juraskova, Shoubhik and Chloe Oxford Chemistry. We look forward to the next edition!