James

Studying Sigma-Hole-Based Catalysts using DFT | PhD Student in @Trujillo_Group | @OfficialUoM

[XB_ChB @XB_ChB]

Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis. https://t.co/wf1YAK75Fi

[Niklas Geue @GeueNiklas]

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

[Alister Goodfellow @ali_goodfellow]

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.

[Niklas Geue @GeueNiklas]

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

[Ari Wagen @AriWagen]

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 🧵

[James @James_OB2]

@GeueNiklas Congrats Niklas 🎉

[Niklas Geue @GeueNiklas]

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.

[Manchester Institute of Biotechnology @UoMMIB]

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

[Niklas Geue @GeueNiklas]

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

[James @James_OB2]

@GeueNiklas @PCCP Congrats 🎉

[Rowan @RowanSci]

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.

[James @James_OB2]

@gunkogrouptcd @angew_chem @TCD_Chemistry @Researchirel Congrats to everyone involved! 🎉

[James @James_OB2]

@gunkogrouptcd @angew_chem @TCD_Chemistry @Researchirel Congrats to everyone involved! 🎉

[Corin Wagen @CorinWagen]

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.

[Angewandte Chemie @angew_chem]

Oxenoid Reactivity Enabled by Targeted Photoactivation of Periodate (Aaron D. Trowbridge and co-workers) @ABossonnet @TrowbridgeGroup #openaccess 🔓 https://t.co/d24aIlEZ2d

[James @James_OB2]

@ali_goodfellow Congrats Ali! 🎉

[Ari Wagen @AriWagen]

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

[James @James_OB2]

@GEMCrisenza @Trujillo_Group @J_A_C_S @uaitaciano Congrats to everyone involved! 🎉

[Giacomo Crisenza @GEMCrisenza]

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

[James @James_OB2]

@GeueNiklas @vixklen @UoMChemistry @mpifkf Congrats Niklas! 🎉