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.
Reposted by Frederic Mentink-Vigier
Our latest work is out in @jacs.acspublications.org where we look at defects in UiO-66 MOFs using solid-state NMR and XAFS.
In collaboration led by Prof. Yining Huang's group and work carried out @nationalmaglab.bsky.social :
pubs.acs.org/doi/full/10....
#NMRchat #chemsky
In collaboration led by Prof. Yining Huang's group and work carried out @nationalmaglab.bsky.social :
pubs.acs.org/doi/full/10....
#NMRchat #chemsky
pubs.acs.org
November 18, 2025 at 8:30 PM
Our latest work is out in @jacs.acspublications.org where we look at defects in UiO-66 MOFs using solid-state NMR and XAFS.
In collaboration led by Prof. Yining Huang's group and work carried out @nationalmaglab.bsky.social :
pubs.acs.org/doi/full/10....
#NMRchat #chemsky
In collaboration led by Prof. Yining Huang's group and work carried out @nationalmaglab.bsky.social :
pubs.acs.org/doi/full/10....
#NMRchat #chemsky
Reposted by Frederic Mentink-Vigier
Josef Zwanziger, @aaronrossini.bsky.social, and I published a rebuttal of a recent Nature Commun. paper claiming that enantiomers produce large differences in J coupling constants.
doi.org/10.1038/s414...
doi.org/10.1038/s414...
DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants - Nature Communications
Nature Communications - DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants
doi.org
November 14, 2025 at 5:13 PM
Josef Zwanziger, @aaronrossini.bsky.social, and I published a rebuttal of a recent Nature Commun. paper claiming that enantiomers produce large differences in J coupling constants.
doi.org/10.1038/s414...
doi.org/10.1038/s414...
Reposted by Frederic Mentink-Vigier
November 13, 2025 at 10:24 AM
Reposted by Frederic Mentink-Vigier
👤 CRMN Lyon recently welcomed Wouter Remmerswaal (Uppsala Univ., Prof. Máté Erdélyi group) to work on halonium-bonded organic frameworks (XOFs). Solid-state NMR at high fields helps reveal halonium bonds beyond crystallography limits. Learn how to access our facilities 👉 panacea-nmr.eu
PANACEA NMR - Pan-European NMR Infrastructure for Chemistry-Enabling Access
PANACEA integrates 8 national solid-state NMR infrastructures in Europe and USA. PANACEA opens them to all European chemists, from both academia and industry.
panacea-nmr.eu
November 12, 2025 at 1:36 PM
👤 CRMN Lyon recently welcomed Wouter Remmerswaal (Uppsala Univ., Prof. Máté Erdélyi group) to work on halonium-bonded organic frameworks (XOFs). Solid-state NMR at high fields helps reveal halonium bonds beyond crystallography limits. Learn how to access our facilities 👉 panacea-nmr.eu
Reposted by Frederic Mentink-Vigier
I took me, all in all, 6 hours to debug my code, identify what was causing it to fail, narrow it down to a simple reproducer, play with many parameters to understand what is happening, and write a thoughtful bug report. github.com/openmm/openm...
Instability in potentials with high repulsive powers · Issue #5136 · openmm/openmm
The issue I've thought hard about whether this one was a misunderstanding on my side, or an actual bug. But I think it's a bug, or an least an instability, or a limitation for which I couldn't find...
github.com
November 9, 2025 at 10:30 PM
I took me, all in all, 6 hours to debug my code, identify what was causing it to fail, narrow it down to a simple reproducer, play with many parameters to understand what is happening, and write a thoughtful bug report. github.com/openmm/openm...
Reposted by Frederic Mentink-Vigier
Reposted by Frederic Mentink-Vigier
#compchem ASE help: I'm trying to create simple examples of MD of zeolites for my students. I thought it would be easy to use ASE, but not at all: it can't do Coulombic or Buckingham interactions. What would be the easiest way to use a “real” force field in ASE? (I'm thinking BKS)
November 5, 2025 at 5:20 PM
#compchem ASE help: I'm trying to create simple examples of MD of zeolites for my students. I thought it would be easy to use ASE, but not at all: it can't do Coulombic or Buckingham interactions. What would be the easiest way to use a “real” force field in ASE? (I'm thinking BKS)
Reposted by Frederic Mentink-Vigier
Where is the information in your NMR FID? u-of-o-nmr-facility.blogspot.com/2015/04/the-... #nmr #nmrchat #chemsky
November 4, 2025 at 11:26 AM
Where is the information in your NMR FID? u-of-o-nmr-facility.blogspot.com/2015/04/the-... #nmr #nmrchat #chemsky
Reposted by Frederic Mentink-Vigier
New review on the major new insights offered by solid state NMR on fungal cell wall organisation led by Tuo Wang. @mrccmm.bsky.social @youngecmm.bsky.social
doi.org/10.1016/j.tc... @cellsurfacebio.bsky.social @youngisham.bsky.social @ishamycology.bsky.social @msgerc.bsky.social
doi.org/10.1016/j.tc... @cellsurfacebio.bsky.social @youngisham.bsky.social @ishamycology.bsky.social @msgerc.bsky.social
November 1, 2025 at 2:05 PM
New review on the major new insights offered by solid state NMR on fungal cell wall organisation led by Tuo Wang. @mrccmm.bsky.social @youngecmm.bsky.social
doi.org/10.1016/j.tc... @cellsurfacebio.bsky.social @youngisham.bsky.social @ishamycology.bsky.social @msgerc.bsky.social
doi.org/10.1016/j.tc... @cellsurfacebio.bsky.social @youngisham.bsky.social @ishamycology.bsky.social @msgerc.bsky.social
Reposted by Frederic Mentink-Vigier
We've been starting up some tutorial videos on Avogadro2 🎬🍿
www.youtube.com/@AvogadroPro...
What topics would you like us to cover? Let us know over at discuss.avogadro.cc
#compchem #chemsky
www.youtube.com/@AvogadroPro...
What topics would you like us to cover? Let us know over at discuss.avogadro.cc
#compchem #chemsky
Avogadro Project
Avogadro is a free open source molecular visualization and editor, designed for students and advanced researchers alike.
Used in computational chemistry, molecular modeling, chemistry education, bioin...
www.youtube.com
October 31, 2025 at 4:02 PM
We've been starting up some tutorial videos on Avogadro2 🎬🍿
www.youtube.com/@AvogadroPro...
What topics would you like us to cover? Let us know over at discuss.avogadro.cc
#compchem #chemsky
www.youtube.com/@AvogadroPro...
What topics would you like us to cover? Let us know over at discuss.avogadro.cc
#compchem #chemsky
Reposted by Frederic Mentink-Vigier
#NMRchat Transition metal coordination to degradation products in battery electrolytes revealed by NMR and EPR spectroscopy http://pubs.rsc.org/en/Content/ArticleLanding/2025/EE/D5EE01250C
October 29, 2025 at 12:19 PM
#NMRchat Transition metal coordination to degradation products in battery electrolytes revealed by NMR and EPR spectroscopy http://pubs.rsc.org/en/Content/ArticleLanding/2025/EE/D5EE01250C
Reposted by Frederic Mentink-Vigier
October 28, 2025 at 6:46 PM
Reposted by Frederic Mentink-Vigier
#NMRchat Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) of zwitterionic organic HCl salts doi.org/10.1039/D5CE...
Quadrupolar NMR Crystallography Guided Crystal Structure Prediction (QNMRX-CSP) of Zwitterionic Organic HCl Salts
In this work, we benchmark quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) for determining the crystal structures of two zwitterionic organic HCl salts, L-ornithine HCl...
doi.org
October 22, 2025 at 6:28 PM
#NMRchat Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) of zwitterionic organic HCl salts doi.org/10.1039/D5CE...
Reposted by Frederic Mentink-Vigier
High resolution solid-state 1H NMR and the 2D 1H-13C FSLG hector experiment u-of-o-nmr-facility.blogspot.com/2013/10/fslg... #nmr #nmrchat #chemsky
October 17, 2025 at 10:38 AM
High resolution solid-state 1H NMR and the 2D 1H-13C FSLG hector experiment u-of-o-nmr-facility.blogspot.com/2013/10/fslg... #nmr #nmrchat #chemsky
I did the tests. It's hilarious, two protons bind with an equilibrium distance of ~ 0.7 A. xTB does not make that mistake!
1/2Just came across this preprint discussing #ML potentials' failure even for H2.
In my course, I have been showing this to my students already for many years, with both astonishing examples of failures of popular foundational ML models and tutorials on how to solve them.
arxiv.org/abs/2509.26397
In my course, I have been showing this to my students already for many years, with both astonishing examples of failures of popular foundational ML models and tutorials on how to solve them.
arxiv.org/abs/2509.26397
Are neural scaling laws leading quantum chemistry astray?
Neural scaling laws are driving the machine learning community toward training ever-larger foundation models across domains, assuring high accuracy and transferable representations for extrapolative t...
arxiv.org
October 17, 2025 at 2:48 PM
I did the tests. It's hilarious, two protons bind with an equilibrium distance of ~ 0.7 A. xTB does not make that mistake!
Reposted by Frederic Mentink-Vigier
Continuing the previous post, here is one of my favorite examples of how things can go wrong when you use universal #ML potentials - MD of H2. I love to show this example to my students, and it is in my online course (aitomistic.com/en/sub/course) at @aitomistic.com .
#compchem
#compchem
October 16, 2025 at 1:55 AM
Continuing the previous post, here is one of my favorite examples of how things can go wrong when you use universal #ML potentials - MD of H2. I love to show this example to my students, and it is in my online course (aitomistic.com/en/sub/course) at @aitomistic.com .
#compchem
#compchem
Reposted by Frederic Mentink-Vigier
#NMRchat Clustering and Heterogeneous P1 Distributions in Diamond Govern DNP Mechanisms at 6.9 and 13.8 T http://dx.doi.org/10.1021/acs.jpclett.5c01809
October 15, 2025 at 12:22 PM
#NMRchat Clustering and Heterogeneous P1 Distributions in Diamond Govern DNP Mechanisms at 6.9 and 13.8 T http://dx.doi.org/10.1021/acs.jpclett.5c01809
Reposted by Frederic Mentink-Vigier
NMR probe tuning issues with cables of differing length u-of-o-nmr-facility.blogspot.com/2013/04/cabl... #nmr #nmrchat #chemsky
October 14, 2025 at 10:11 AM
NMR probe tuning issues with cables of differing length u-of-o-nmr-facility.blogspot.com/2013/04/cabl... #nmr #nmrchat #chemsky
Reposted by Frederic Mentink-Vigier
Using exponential line broadening (LB) with your NMR data - video tutorial youtu.be/gvZx0CUhP7k?... #nmr #nmrchat #chemsky
NMR-Exponential Line Broadening
YouTube video by Glenn Facey
youtu.be
October 12, 2025 at 10:09 AM
Using exponential line broadening (LB) with your NMR data - video tutorial youtu.be/gvZx0CUhP7k?... #nmr #nmrchat #chemsky
Reposted by Frederic Mentink-Vigier
Skala is now available to everyone!
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub. msft.it/6016sFDLY
October 9, 2025 at 4:46 PM
Skala is now available to everyone!
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
Reposted by Frederic Mentink-Vigier
Darja combines organic-chemistry synthesis (with our great collaborator Roman Lichtenecker) of specifically isotope-labeled amino acids with protein NMR in solution and solids.
👉 Synthesis and proof of principle is here: chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
2/n
👉 Synthesis and proof of principle is here: chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
2/n
Synthesis of Selectively 13C/2H/15N‐ Labeled Arginine to Probe Protein Conformation and Interaction by NMR Spectroscopy
We offer a new labeling approach to introduce isolated 15N−13C−1H spin systems to the side chains of arginine residues. The labeling scheme delivers high-resolution NMR spectra to study large protein....
chemistry-europe.onlinelibrary.wiley.com
October 8, 2025 at 6:12 PM
Darja combines organic-chemistry synthesis (with our great collaborator Roman Lichtenecker) of specifically isotope-labeled amino acids with protein NMR in solution and solids.
👉 Synthesis and proof of principle is here: chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
2/n
👉 Synthesis and proof of principle is here: chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
2/n
Reposted by Frederic Mentink-Vigier
October 8, 2025 at 9:32 AM
Reposted by Frederic Mentink-Vigier
Our work on the elucidation of g-alumina surface through multinuclear NMR has recently been highlighted in the AMPERE bulletin; congrats to Domenico for being granted the AMPERE Travel Award.
www.ampere-society.org/bulletins/Am...
www.ampere-society.org/bulletins/Am...
October 5, 2025 at 8:27 PM
Our work on the elucidation of g-alumina surface through multinuclear NMR has recently been highlighted in the AMPERE bulletin; congrats to Domenico for being granted the AMPERE Travel Award.
www.ampere-society.org/bulletins/Am...
www.ampere-society.org/bulletins/Am...