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When is a chemical bond broken? There are no energy maxima during dissociation, so Diptarka Hait (Diptarka Hait) instead looked at polarizability to determine onset of electron localization. Check out our exciting new preprint for details and examples. chemrxiv.org/engage/chemrxi…

Ever wondered how to get conformers in explicit solvent? PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/ac…

In our new joint article doi.org/10.1039/D3SC03… in Chemical Science, we have modified and analyzed the unique [4Fe-3S] cluster of a true O2-tolerant [NiFe]-hydrogenase, revealing a refined picture of O2-tolerant H2/H+ cycling. Lenz_Group, Stefan Frielingsdorf, Armstrong Group Oxford

We have previously demonstrated the implication of S ligation in catalytic ORR.(doi.org/10.1002/anie.2…) Here, we showed how Small modifications in the ligand geometry have an extensive effects towards dioxygen activation reaction. It's out now in EurJIC.

Pushing the limits of accurate #compchem for open-shell molecules with our local natural orbital (LNO) CCSD(T) code up to 600-atom proteins. Thx to P. Bernát Szabó & mrcc.hu team for the effort & JCIM & JCTC Journals European Research Council (ERC) pubs.acs.org/doi/10.1021/ac…

Another exciting PhD position to join my group at ⁦⁦⁦Leicester Chemistry⁩ via the excellent MIBTP! Join us to explore novel protein scaffols and de novo designed peptides for ArM, in collaboration with the amazing ⁦⁦⁦⁦Anna Peacock⁩ warwick.ac.uk/fac/cross_fac/…

Today in our Chemistry Seminar at ⁦Leicester Chemistry⁩ we had Dr Marius Horch from the Freie Universität Berlin. It was a pleasure to host him and we hope he enjoyed his visit as much as we did! Thanks for visiting us and giving such a nice lecture, Marius!

New 2D-IR work on a [NiFe] hydrogenase mimic by Chemistry at York, Central Laser Facility and Marius Horch reveals the influence of hydrogen bonding on the active site: doi.org/10.1021/acs.jp…

Fantastic to see this published. Read about how you can observe catalyst behaviour from the fastest to the slowest events. Part of a great collaboration with Prof Ian Fairlamb - we have over 50 papers together now 😀 Chemistry at York pubs.acs.org/doi/10.1021/ac…

2 open PhD positions in #compchem in our group in Grenoble, France at the CEA 1. Predicting new catalysts for N2 fixation. 2. QM/MM and crystallography of CODH. With @kikicavazza. Funded by @LabexArcane See sites.google.com/site/ragnarbjo… #compinorgchem #inorganic #bioinorganic

🧬Hot off the press in @SmallJournal! Our joint work with Amedea Perfumo & UFZ Leipzig explores cutting-edge nanoscopy for single-cell analysis. 🚀🔬 Check it out and discover new possibilities for imaging cell metabolism on the nanoscale: onlinelibrary.wiley.com/doi/10.1002/sm…

The work by Farzin Sohraby and me investigating pathways for gas dissociation in [NiFe] hydrogenase and proposing mutations to make the enzyme inhibitor-resistant is now online JCIM & JCTC Journals! #compchem pubs.acs.org/doi/10.1021/ac… Big congrats to Farzin for being a fantastic student!

Protein Dynamics and Transient Interactions will allow attendees to engage with leading experts and discuss how dynamics influence a range of biological functions. Register and submit an abstract now for the chance to present your work: ow.ly/TSoW50RXWwn

Check out our latest work at Angewandte Chemie. Hydrogenases are ground-state catalysts, but they do interesting and potentially useful photochemistry as well. Great collaboration with TU Berlin within UniSysCat - Cluster of Excellence.

📢📅 The 5th ELI User #Call is now open with a submission #deadline of 29 October 2024! 👇 💥The Call features cutting-edge driving #lasers, secondary sources and experimental stations, summing up to a wide range of instrumental combinations ▶ bit.ly/4gAsOux

Raman spectroscopy can do more for hydrogenase research than previously anticipated: doi.org/10.1016/j.jino… Another great collaboration with Giorgio Caserta, Stefan Frielingsdorf, Lenz_Group, TU Berlin and Charité - Universitätsmedizin Berlin as part of UniSysCat - Cluster of Excellence.

Some time ago, my colleague Gesa Dreyhsig and I had the special opportunity to welcome a special guest at Freie Universität to get to know another world of chemistry: the entertainment (but also teaching) industry! m.youtube.com/watch?v=O-g5-L…

We are hiring! Join our team for an exciting PhD project!

Just out 😊: Siad Wolff has accomplished the design of a molecule with a Ni-CO2-Fe entity, resembling the one in the enzyme CODH, giving us a clue why nature may have used iron here. Thanks a lot also to all other contributors!! Angewandte Chemie UniSysCat - Cluster of Excellence onlinelibrary.wiley.com/doi/10.1002/an…