Frederic Mentink-Vigier

Aaron Rossini of Iowa State and Ames National Laboratory with the nuclear magnetic resonance instrument in his Hach Hall lab. Iowa State University/Christopher Gannon

Science Briefing: High magnetic fields reveal atom-level structures of drugs, materials. Iowa State's Aaron Rossini has developed solid-state NMR methods that are helping design better drugs, catalysts and semiconductors www.news.iastate.edu/news/science... #NMRchat #NMR 🧲

Rapid Assignment of Chemical Shifts From Crystal Structures in Solid‐State NMR Chemical shift assignment in solids is a long and tedious process that relies on complex 1D and 2D NMR experiments. With prior knowledge of the 3D structure, this process can be significantly sped up...

@angewandtechemie.bsky.social (open) Rapid Assignment of Chemical Shifts From Crystal Structures in Solid-State NMR, Ruben Rodriguez-Madrid, Jacob Brian Holmes, Lyndon Emsley* onlinelibrary.wiley.com/doi/10.1002/... #NMRchat 🧲

Thank you very much indeed @rociomer.bsky.social and @smnlssn.bsky.social for the opportunity to visit Chalmers, and to speak in this series! #compchem

New highlight: Classical solution of the FeMo-cofactor model to chemical accuracy and its implications www.compchemhighlights.org/2026/02/clas... #compchem

@carlfleischer.bsky.social made me aware of that frenzy!

PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation i...

OMG, the CSP field is on fire!
#compchem
arxiv.org/abs/2602.20140 
chemrxiv.org/doi/full/10....
arxiv.org/abs/2602.16020
arxiv.org/html/2508.02...

the impact of OXtal? oxtal.github.io

#chemsky #compchemsky

... see also the other posts by @diracprogram.bsky.social ...

Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theo...

Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions arxiv.org/abs/2602.20232 #compchem

Remembering Rob Schurko - MagLab MagLab’s NMR Director described as extraordinary leader, first-rate scholar, and remarkable person.

We are deeply saddened at the passing of Rob Schurko, director of the lab's NMR facility, FSU chemistry professor, brilliant scientist, colleague, mentor, and friend.
nationalmaglab.org/news-events/...

Avogadro Stories (for 2.0 Release) As we finish up the 2.0 (final!) release, I’d like to feature some stories (and citations) about how Avogadro has shaped research and teaching. So if Avogadro has helped your research, please let me ...

Has @avogadro.cc helped your research? Teaching?

As we prepare Avogadro 2.0 for release this spring, I'm hoping to feature some stories (and citations).

#compchem #opensource #openscience ⚗️

Let me know:
discuss.avogadro.cc/t/avogadro-s...

I think it could be made and creating a database is possible.
A full large protein would be a challenge but since a trained human can do it, it can be automated at least in part.

Though compchem can also be linked to experiments and that's where it's fun.

Physics, not necessarily. Math still requires creativity and AI helps linking fields. The others, i agree.

Experimental work can't be replaced. AI is on to help but it's not at the point of substituting expertise.

At last week's AAAS Meeting, MagLab Chief Scientist Laura Greene led a symposium on Pushing the Frontiers of Magnetic Imaging and Spectroscopy with talks on MRI, ICR, and NMR with speakers Cornelius von Morze, Rene Boiteau, and Aaron Rossini.

Slides ready for my next talk! Hosted by @group-ctm.bsky.social @chimieparistechpsl.bsky.social

The title is inspired by a sentence coined by John P. Perdew during his talk at the past #DFT 2017 conference.

Don’t miss the next one! @dft2026eus.bsky.social

#theochem #compchem #quantumchem

REMINDER: Call for nominations: Raymond Andrew Prize 2026. The deadline for nominations for the Andrew prize is February 15 @group-ampere.bsky.social www.ampere-society.org/Awards.html #NMRchat 🧲

MAS NMR with a Spherical Rotor in a 10 mm NMR Tube Magic-angle spinning (MAS) partially averages anisotropic interactions in the NMR spin Hamiltonian to improve spectral resolution of solid samples. MA…

Journal of Magnetic Resonance Open, MAS NMR with a Spherical Rotor in a 10 mm NMR Tube, Hanna Wili, Nicholas Alaniva*, Snædís Björgvinsdóttir, Alexander B. Barnes* www.sciencedirect.com/science/arti... #NMRchat 🧲

(a)

#compchem .. and honestly, check out both building organic molecules with fragments and metal complexes:

two.avogadro.cc/docs/tutoria...

two.avogadro.cc/docs/tutoria...

Lots of great keyboard shortcuts.. type c8 to get an octyl chain, or C6 to get a cyclohexane. Or fmoc to protect an amine...

J. Phys. Soc. Jpn. 84, 043601 (2015) [open] Rotational Doppler Effect and Barnett Field in Spinning NMR, Hiroyuki Chudo, Kazuya Harii, Mamoru Matsuo, Jun’ichi Ieda, Masao Ono, Sadamichi Maekawa, and Eiji Saitoh #NMRchat 🧲 journals.jps.jp/doi/full/10....

Our long awaited equipment installations began this week with the set up of our 600 Evo standard bore magnet for solid-state NMR!

Doug Lyons from @brukercorporation.bsky.social will be pumping the magnet soon, and charging sometime next week.

#NMRchat #chemsky

An old cholesterol drug could help clear PFAS Highly exposed people have begun taking cholestyramine, but experts caution that evidence is lacking on whether the treatment improves long-term health

Researchers have observed that blood levels of certain per- and polyfluoroalkyl substances (PFAS) go down in people who take the drug cholestyramine: cen.acs.org/pharmaceutic...

#chemsky 🧪

That's really cool!

GitHub - microsoft/skala: Skala exchange-correlation functional Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.

Skala community edition update: GPU4PySCF support is in ✅

That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).

Install docs are in the repo README: github.com/microsoft/sk...

#DFT #PySCF #GPU #GPU4PySCF #CompChem

Subcellular depletion of importin β1 impairs presynaptic local translation and spatial memory Axonal localization of importin β1 is required for presynaptic functions that support spatial memory tasks.

Very happy to share our new paper in #ScienceSignaling revealing that importin β1 isn’t just important for nuclear transport or neuronal growth.

We now show it is key for presynaptic plasticity in the hippocampus, local translation, and memory!

www.science.org/doi/10.1126/...

EPR is going strong in Magnetic Resonance, the community journal of the Groupement AMPERE.
#NMRchat

www.magnetic-resonance-ampere.net/about/news_a...

1H/15N NMR and Low-Field 1H MRI of SABRE-Hyperpolarized Pyrazinamide─An Approved Antibiotic and Potential MRI Contrast Agent Pyrazinamide (PZA), an FDA-approved antibiotic, was investigated for potential use as a hyperpolarized MRI contrast agent. PZA was readily hyperpolarized via parahydrogen-based NMR Signal Amplificatio...

Catching up with the Chekmenev-Goodson collaboration, “1H/15N NMR and Low-Field 1H MRI of SABRE-Hyperpolarized Pyrazinamide─An Approved Antibiotic and Potential MRI Contrast Agent" in The Journal of Physical Chemistry B. 

doi.org/10.1021/acs....

NMR Spectroscopy Technologist - Spring, Texas, United States job with ExxonMobil | 6747 About us At ExxonMobil, our vision is to lead in energy innovations that advance modern living and a net-zero future. As one of the world's largest...

NMR Spectroscopy Technologist, ExxonMobil, Spring, Texas, United States analyticalscience.wiley.com/careers/job/... #NMRjobs #NMRchat 🧲