What a week, another paper out! Our work on designing enantioselective CO2 capture with asymmetric frustrated Lewis pairs is now in Beilstein-Institut @beilstein-institut.bsky.social JOC Congrats to Maxime FERRER Iñigo Iribarren TIm Renningholtz Ibon Alkorta beilstein-journals.org/bjoc/articles/… IQM_CSIC UoM Chemistry Research IT at the University of Manchester

Excited to share the first work of my PhD and the first publication of the Trowbridge Group! Our work on Oxene chemistry is out in Angewandte Chemie. Huge thanks to everyone involved! onlinelibrary.wiley.com/doi/10.1002/an…

Super happy to have gotten to work on this project with Trowbridge Group, hopefully the first of many 🤞 Anyone interested in oxene-based chemistry, make sure to check it out!

Many congratulations to Patrick Manning TCD School of Chemistry TCD TBSI SSPC who passed his viva yesterday! No 56 from the group. Thanks to Jon Jon Kitchen and Isabel for examining.

Very happy to share our newest preprint on self-assembly, rearrangement and disassembly of polymetallic {Cr6} horseshoes in vacuo and on surfaces, in collaboration wiht Kelvin Anggara! Many thanks to all co-authors from UoM Chemistry and Max Planck Institute for Solid State Research! chemrxiv.org/engage/chemrxi…

Thrilled to see our first contribution out in J. Am. Chem. Soc.! Taciano Antônio dos Santos Wanderley, Roberto, Órla & Ben developed a practical, broad-scope and selective strategy for alkene 1,2-syn-difunctionalization, combining 1,3-DCs with electrochemical radical activation🪡✂️ 📜🔗:pubs.acs.org/doi/10.1021/ja…

Molecular simulation is changing. People are training neural networks to accelerate DFT-quality simulation and model large systems with unprecedented accuracy. With new models releasing every week, it's hard to keep up. That's why I'm launching NNP Arena: ariwagen.com/nnp-arena

📢Excited to share my work in computationally-led catalyst design as part of the #BeilsteinTalk series.🖥️⚛️ Really grateful for the invite and looking forward to connecting with everyone on Dec. 10. 🗓️Details below—hope to see you there. #Catalysis #compchem

Oxenoid Reactivity Enabled by Targeted Photoactivation of Periodate (Aaron D. Trowbridge and co-workers) André Bossonnet Trowbridge Group #openaccess 🔓 onlinelibrary.wiley.com/doi/10.1002/an…

Excited to see this fantastic project from Trowbridge Group published! 🎉 We had so much fun contributing the computational insights James A great exp-comp collaboration exploring targeted photoactivation of periodate for oxenoid reactivity Research IT at the University of Manchester UoM Chemistry

New preprint! With Joseph J Gair + the Gair lab MSU Chemistry, we built a set of strained conformers for benchmarking DFT functionals and NNPs. Our new benchmark set, "Wiggle150", is substantially harder than previous conformational benchmarks, with an avg ∆E of 103 kcal/mol.

Progress in the space of NNPs is incredibly fast—at Rowan, we’re committed to keeping up with the field and giving our users the best models possible for their use cases. Today, we're excited to be releasing a new benchmark site and adding Orb-v2 and MACE-MP-0 to our platform.

Happy to share our latest paper in PCCP! We characterise a polymetallic seahorse-structure in non-crystalline phases, and found some intriguing cyclisation reactions going on in the gas phase! Many thanks to everyone involved! pubs.rsc.org/en/Content/Art…

Congratulations to Niklas Geue who received the Wolfgang Paul Study Award from the German Society for Mass Spectrometry for his thesis "Formation, Characterisation and Disassembly of Metallosupramolecular Complexes in vacuo". 🥳🎉 The Barran Group

I am very happy and honored, and would like to thank everyone who supported me during my PhD - in particular my supervisors Perdita Barran and Richard Winpenny.

Though it has its flaws, docking is pretty magical—algorithms predict the binding sites of ligands and (attempt to) score them—all within minutes. Today, I'm excited to share that Rowan now supports protein–ligand docking ... and we use NNPs to detect strained poses 🧵

🚀 Join Us! We have an exciting opportunity to join our research group! This fully funded PhD position is part of the IPCat training programme. Feel free to reach out if you have any questions or need more information. 👉 Apply now: findaphd.com/phds/project/d… #PhD #compchem

Pleased to share our newest paper in Chemical Communications, showing how mass spectrometry and density functional theory can decipher the energetics of carboxylate-metal bonds in polymetallic rings. Many thanks to all authors, including Cristina Trujillo 🖥️ ⚛️! pubs.rsc.org/en/content/art…

Wrote a bit of code to quickly analyse vibrational modes from QM calculations! #compchem github.com/aligfellow/vib… Returns a list of internal coordinates associated with the vibrational mode, can be used from command line on xyz trjfiles or orca or gaussian outputs etc.

Our new minireview is out in Angewandte Chemie, discussing the mechanisms of glycan fragmentation in collision-induced dissociation mass spectrometry! Many thanks to Marc Safferthal and pagelgroup, and to Eunice Moon for designing the frontispiece below! onlinelibrary.wiley.com/doi/10.1002/an…