Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis.

Our new minireview is out in @angew_chem, 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! https://t.co/P1jigml3fi

Wrote a bit of code to quickly analyse vibrational modes from QM calculations! #compchem https://t.co/Y8Nm41F4rF 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.

Pleased to share our newest paper in @ChemCommun, 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 @Trujillo_Group! https://t.co/TiegN2qVC8

🚀 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: https://t.co/EQWIdcpcIz #PhD #compchem

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 @RowanSci now supports protein–ligand docking ... and we use NNPs to detect strained poses 🧵

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.

Congratulations to @GeueNiklas 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". 🥳🎉 @BarranGroup

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! https://t.co/x0BPBGi6hA

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.

New preprint! With @JosephJGair1 + the Gair lab @MSUChem, 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.

Excited to see this fantastic project from @TrowbridgeGroup published! 🎉 We had so much fun contributing the computational insights @James_OB2 A great exp-comp collaboration exploring targeted photoactivation of periodate for oxenoid reactivity @UoM_eResearch @UoMChemistry

Oxenoid Reactivity Enabled by Targeted Photoactivation of Periodate (Aaron D. Trowbridge and co-workers) @ABossonnet @TrowbridgeGroup #openaccess 🔓

📢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

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: https://t.co/jjrPTzRvhI

Thrilled to see our first contribution out in @J_A_C_S! @uaitaciano, 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🪡✂️ 📜🔗: https://t.co/dMNZjQMRMy

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 @vixklen! Many thanks to all co-authors from @UoMChemistry and @mpifkf! https://t.co/lJ8eQh4Vk9

Many congratulations to Patrick Manning @TCD_Chemistry @tcdTBSI @SSPCentre who passed his viva yesterday! No 56 from the group. Thanks to Jon @jakitchen1 and Isabel for examining.

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

Excited to share the first work of my PhD and the first publication of the @TrowbridgeGroup! Our work on Oxene chemistry is out in @angew_chem. Huge thanks to everyone involved! https://t.co/NkuERG9nxd