Frederic Mentink-Vigier
@dnpfred.bsky.social
Physicist/Chemist at the National High Magnetic Field Laboratory who loves #compchem, spin dynamics, #MASDNP, and anything with electron/nuclear spins inside a magnetic field #NMRchat. Linux user, Matlab kind of expert, Orca and OpenMM newbie.
Professor Lewis E. Kay @lek-lab.bsky.social University of Toronto/SickKids, has been promoted to Companion of the Order of Canada, the highest level of the Order of Canada, for his pioneering biomolecular NMR research, and training a new generation of scientists www.gg.ca/en/appointme... #NMRchat 🧲
Order of Canada Appointees – June 26, 2026
Companions Michael Andrew Fox, C.C. Burnaby, British Columbia and New York, New York, United States of America
gg.ca
„The machine had not read her paper. It had converted it into tokens, multiplied them through several billion weights trained on PubMed and whatever the hell else was on the internet the day they scraped it, and output a percentile.“
In Preparation@inprep.bsky.social · last mo.Dalhousie University Alumni news, Remembering Dr. Robert “Rob” Schurko (PhD’98) www.dal.ca/alumni/news-... #NMRchat 🧲
Remembering Dr. Robert “Rob” Schurko (PhD’98)
Dr. Robert “Rob” Schurko (PhD’98) was a pioneering solid-state NMR scientist and inspiring mentor. His innovations advanced materials research, while personal warmth, musical talent and generosity lef...
dal.ca
Lead Electrical Engineer / Applied Physicist Microwave/THz, RF Controls, and NMR/DNP Scientific Instrumentation, Doty Scientific, Columbia, SC dotynmr.com/about/employ... #NMRjobs #NMRchat #NMR 🧲
Employment | Doty Scientific
Doty Scientific Inc (DSI) is a small company known worldwide for innovation and excellence in NMR and MRI instrumentation. Doty Scientific, located in an industrial park northeast of Columbia, SC, has...
dotynmr.com
Cryogen-Free Magnets are very low drift! #sustainability #environment #Carbonfootprint #NMR #MagneticResonance #chemistry #NMRchat #cryogenfree
Fully funded 3-year PhD position available at CEA Grenoble on operando NMR of Li-ion and Na-ion batteries. Details about the project and how to apply can be found here nmr-dnp-grenoble.net/home/vacanci... #NMRjobs #NMRchat 🧲
Vacancies - DNP in Grenoble
Operando NMR spectroscopy of batteries: Improving sensitivity and selectivity Starting date: Before the end of 2026 Contract duration: 3 years, fully funded Closing date: Applications will be consider...
nmr-dnp-grenoble.net
. @tuowang.bsky.social Save the date: the 2026 Gateway NMR Conference returns October 2–3 at Michigan State University in East Lansing! Opening reception Friday evening, full scientific program Saturday. Program, speakers & registration info coming soon at gatewaynmr.org 🧲 #NMRchat
10th Gateway NMR Conference
2026 Gateway NMR Conference
gatewaynmr.org
Scrolling the socials while filling cryogens? Or practicing frost art perhaps? Check out the High Field NMR magnet that never needs filling! ssi.imris.com/nmr/ #sustainability #environment #Carbonfootprint #NMR #MagneticResonance #chemistry #NMRchat #cryogenfree
#NMRchat Multinuclear Solid-State NMR and NMR Crystallography of Solid Forms of Creatine and Creatinine http://dx.doi.org/10.1021/acs.molpharmaceut.6c00077
G-xTB with gradients is now out! #compchem www.linkedin.com/posts/thomas...
GitHub - grimme-lab/g-xtb: Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite). | Thomas Froitzheim
I am very happy to share that we have just released a new and improved version of our g-xTB model — now finally with fully analytic gradients! It took another nine months after the first g-xTB releas...
linkedin.com
🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky
isayevlab (Isayev Lab at CMU)
AI4Science and Science4AI
huggingface.co
Glad to share our new work: RitS (Right into the Saddle): a generative model for direct transition state (TS) prediction. 📄 Paper: chemrxiv.org/doi/full/10.26… 🤠 Code: github.com/isayevlab/RitS • Flow-matching model with explicit stereochemistry control • Direct TS generation from SMILEs #compchem
Avogadro 2.0 isn't just a viewer and editor — it's an extensible platform for chemistry A plugin system lets you add ML & electrostatic models, new builders and tools. Already over 20 available… Build the tools you need: avogadro.cc/develop/plug... #avogadro #openscience #compchem #opensource
Avogadro 2.0's rendering was rebuilt for modern GPUs. Smooth even with tens of thousands of atoms. Real-time shadows and ambient occlusion give depth and clarity — and a new layer system lets you hide solvent, toggle styles, and focus on what matters. #opensource #openscience #compchem
No fooling, Avogadro 2.0.0 is finally here! Rebuilt from the ground up: fast modern rendering, improved stability, designed for the next generation of molecular, biomolecule, and materials research & education. 🧪 ⚗️ avogadro.cc/install/ discuss.avogadro.cc #opensource #openscience #compchem
Toward ultimate NMR resolution with deep learning Science Advances www.science.org/doi/10.1126/...
Toward ultimate NMR resolution with deep learning
Deep learning delivers super-resolution for multidimensional NMR spectra.
science.org
Pleased to share my latest pre-print with @graemeday.bsky.social chemrxiv.org/doi/full/10.... This is a proof of concept work for a means of fast CSP by forming and optimising analogues of previously predicted crystal structures of similar molecules #chemsky #compchemsky
Fast Molecular Crystal Structure Prediction using Sampling by Analogy to Previously Predicted Landscapes | ChemRxiv
We demonstrate a proof of concept for an approach to fast molecular crystal structure prediction using analogy to hypothetical crystal structures of related molecules. Our method constructs different valid analogues of predicted crystal structures of ...
chemrxiv.org
New highlight: Stochastic tensor contraction for quantum chemistry (Monte Carlo Meets Coupled Cluster: Slashing the Cost of CCSD(T)) www.compchemhighlights.org/2026/03/stoc... #compchem
Stochastic tensor contraction for quantum chemistry
Jiace Suna and Garnet Kin-Lic Chan (2026) Highlighted by Jan Jensen What this paper lacks in terms of punchy title, it makes up for in conte...
compchemhighlights.org
From reddit r/OrganicChemistry @Impressive_Honey8334 I updated my free NMR Impurity Solver to include 13C support and bulk peak parsing www.reddit.com/r/OrganicChe... #NMRchat 🧲
RT JEOL USA @JEOLUSA We are excited to be @enc-conference.org on the beautiful Asilomar site in Pacific Grove, CA. Many activities are planned with the highlight being our mini-symposium on Sunday, April 12, 12:00 PM - 2:30 PM. Link to register: go.jeolusa.com/ENC_2026_Sym... #NMR #NMRchat 🧲
Protein–polymer conjugates: how do we understand their structure & dynamics? 🔬Our new review highlights EPR spectroscopy+complementary techniques for insights in vitro & in cells. Read more 👇 www.sciencedirect.com/science/arti... #ProteinPolymerConjugates #EPR #Biomaterials #PolymerScience
Structural characterization and the role of EPR spectroscopy for protein–polymer conjugates
Protein-polymer conjugates (PPCs) are an important class of therapeutic macromolecules offering improvements in protein stability, circulation time, a…
sciencedirect.com
#compchem #machinelearning #quantumcomputing #compbio New preprint: "The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery". @qubit-pharma.bsky.social arxiv.org/abs/2603.17790
Solid State Nuclear Magnetic Resonance@ssnmrjournal.bsky.social · 5mo agoArticle in press: "From Overlap to Resolution: Cellular Solid-State NMR at Ultrahigh-Field 1.5 GHz Demonstrated on Fungal Cell Walls" by M. C. Dickwella Widanage, A. Ankur, B. Addison, Ivan Hung, X. Wang, P. Gor'kov, Z. Gan, A. E. Harman-Ware, T. Wang www.sciencedirect.com/science/arti... #NMRchat
What if NMR crystallography could be 100x faster — without sacrificing accuracy? UMA can fully replace DFT for geometry optimization. and combined with ShiftML3, predictions are statistically indistinguishable from DFT benchmarks #NMRchat #CompChem chemrxiv.org/doi/full/10....
Performance of machine learning tools for NMR crystallography | ChemRxiv
Nuclear magnetic resonance (NMR) crystallography is a robust method for structure determination, but its reliance on density functional theory (DFT) for geometry refinement and tensor prediction limits its speed. While Machine Learning (ML) tools like ...
chemrxiv.org
#NMRchat Broadband cross polarization for ultra-wideline magic-angle spinning NMR http://pubs.rsc.org/en/Content/ArticleLanding/2026/CP/D5CP03931B
Honoring the legacy of Karl F. Freed (1942–2026). A titan who decoded molecular complexity, mentored Nobel laureates, and shaped the foundations of theoretical chemistry for 50+ years at the University of Chicago. Read the full remembrance: shorturl.at/APz0x #UChicagoChem #ChemLegacy #KarlFreed
Karl F. Freed, pioneering theoretical chemist and decoder of molecular complexity, 1942–2026
shorturl.at
