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
#compchem Good read: Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials pubs.acs.org/doi/10.1021/...
Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials
Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computatio...
pubs.acs.org
December 27, 2025 at 10:18 AM
#compchem Good read: Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials pubs.acs.org/doi/10.1021/...
Reposted by Frederic Mentink-Vigier
We are pleased to announce the launch of the official BlueSky page of Solid State Nuclear Magnetic Resonance.
We will share new publications, calls for papers, etc.
We invite researchers, reviewers, and readers to follow us and join the conversation.
www.sciencedirect.com/journal/soli...
#NMRchat
We will share new publications, calls for papers, etc.
We invite researchers, reviewers, and readers to follow us and join the conversation.
www.sciencedirect.com/journal/soli...
#NMRchat
Solid State Nuclear Magnetic Resonance | Journal | ScienceDirect.com by Elsevier
Read the latest articles of Solid State Nuclear Magnetic Resonance at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
www.sciencedirect.com
December 26, 2025 at 8:49 PM
We are pleased to announce the launch of the official BlueSky page of Solid State Nuclear Magnetic Resonance.
We will share new publications, calls for papers, etc.
We invite researchers, reviewers, and readers to follow us and join the conversation.
www.sciencedirect.com/journal/soli...
#NMRchat
We will share new publications, calls for papers, etc.
We invite researchers, reviewers, and readers to follow us and join the conversation.
www.sciencedirect.com/journal/soli...
#NMRchat
Reposted by Frederic Mentink-Vigier
Where is my 15N INEPT NMR signal? - proton exchange issues u-of-o-nmr-facility.blogspot.com/2020/01/wher... #nmr #nmrchat #chemsky
December 18, 2025 at 11:19 AM
Where is my 15N INEPT NMR signal? - proton exchange issues u-of-o-nmr-facility.blogspot.com/2020/01/wher... #nmr #nmrchat #chemsky
Reposted by Frederic Mentink-Vigier
1H T1(rho) edited 13C CPMAS NMR : analysis of pharmaceuticals u-of-o-nmr-facility.blogspot.com/2020/03/1-h-... #nmr #nmrchat #chemsky
December 19, 2025 at 9:23 AM
1H T1(rho) edited 13C CPMAS NMR : analysis of pharmaceuticals u-of-o-nmr-facility.blogspot.com/2020/03/1-h-... #nmr #nmrchat #chemsky
Reposted by Frederic Mentink-Vigier
Science Advances (open) In situ NMR–guided design of alkaline electrochemical ammonia synthesis, Ruipeng Luo, Anna Bergljót Gunnarsdóttir, Ruud L. E. G. Aspers, and Evan Wenbo Zhao* www.science.org/doi/10.1126/... #NMRchat 🧲
In situ NMR–guided design of alkaline electrochemical ammonia synthesis
In situ NMR reveals mechanisms of lithium-mediated ammonia synthesis, leading to a more efficient electrochemical process.
www.science.org
December 18, 2025 at 1:59 PM
Science Advances (open) In situ NMR–guided design of alkaline electrochemical ammonia synthesis, Ruipeng Luo, Anna Bergljót Gunnarsdóttir, Ruud L. E. G. Aspers, and Evan Wenbo Zhao* www.science.org/doi/10.1126/... #NMRchat 🧲
Reposted by Frederic Mentink-Vigier
Shadow-drop: our first mobile app! @digital-science.com
iOS: apps.apple.com/us/app/brief...
Android: play.google.com/store/apps/d...
iOS: apps.apple.com/us/app/brief...
Android: play.google.com/store/apps/d...
December 16, 2025 at 9:04 AM
Shadow-drop: our first mobile app! @digital-science.com
iOS: apps.apple.com/us/app/brief...
Android: play.google.com/store/apps/d...
iOS: apps.apple.com/us/app/brief...
Android: play.google.com/store/apps/d...
Reposted by Frederic Mentink-Vigier
🧪 In the spirit of #OpenScience and community-driven research, I’m happy to share a set of three tutorials I’ve created on how to build complex metalloprotein–ligand–cofactor systems using GROMACS with the AMBER force field.
#MolecularDynamics #GROMACS #MSCA #compchem #chemsky
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#MolecularDynamics #GROMACS #MSCA #compchem #chemsky
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December 15, 2025 at 8:57 AM
🧪 In the spirit of #OpenScience and community-driven research, I’m happy to share a set of three tutorials I’ve created on how to build complex metalloprotein–ligand–cofactor systems using GROMACS with the AMBER force field.
#MolecularDynamics #GROMACS #MSCA #compchem #chemsky
1/n
#MolecularDynamics #GROMACS #MSCA #compchem #chemsky
1/n
Reposted by Frederic Mentink-Vigier
🎁 It’s Day 11 of ChemSci Advent! Celebrate our 15th anniversary year with us and unwrap “Insight into the Atomic-Level Structure of γ-Alumina Using a Multinuclear NMR Crystallographic Approach” by Sharon Ashbrook et al.
Read it for free here: pubs.rsc.org/doi/D5S...
Read it for free here: pubs.rsc.org/doi/D5S...
December 11, 2025 at 2:05 PM
🎁 It’s Day 11 of ChemSci Advent! Celebrate our 15th anniversary year with us and unwrap “Insight into the Atomic-Level Structure of γ-Alumina Using a Multinuclear NMR Crystallographic Approach” by Sharon Ashbrook et al.
Read it for free here: pubs.rsc.org/doi/D5S...
Read it for free here: pubs.rsc.org/doi/D5S...
Reposted by Frederic Mentink-Vigier
NMR is for Everyone: Building is a Strength of our Community, Rachel Martin @rwmartin.bsky.social publikationen.bibliothek.kit.edu/1000188105 #NMRchat 🧲
December 12, 2025 at 2:31 PM
NMR is for Everyone: Building is a Strength of our Community, Rachel Martin @rwmartin.bsky.social publikationen.bibliothek.kit.edu/1000188105 #NMRchat 🧲
Reposted by Frederic Mentink-Vigier
Tested Orb-v3 on FLiBe molten salt.
RDF matches published AIMD data, and the total neutron structure factor aligns with experiment.
#compchem #compchemsky #chemsky
quantabricks.substack.com/p/orb-v3-can...
RDF matches published AIMD data, and the total neutron structure factor aligns with experiment.
#compchem #compchemsky #chemsky
quantabricks.substack.com/p/orb-v3-can...
Orb-v3 Can Directly Simulate FLiBe Molten Salt
RDF and Neutron Scattering
quantabricks.substack.com
December 4, 2025 at 3:48 AM
Tested Orb-v3 on FLiBe molten salt.
RDF matches published AIMD data, and the total neutron structure factor aligns with experiment.
#compchem #compchemsky #chemsky
quantabricks.substack.com/p/orb-v3-can...
RDF matches published AIMD data, and the total neutron structure factor aligns with experiment.
#compchem #compchemsky #chemsky
quantabricks.substack.com/p/orb-v3-can...
Reposted by Frederic Mentink-Vigier
We are proud to announce that ORCA 6.1.1 has been released and is available here:
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
ORCA Forum - Downloads
orcaforum.kofo.mpg.de
December 2, 2025 at 1:50 PM
We are proud to announce that ORCA 6.1.1 has been released and is available here:
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
Reposted by Frederic Mentink-Vigier
Low-field vs high-field NMR : Magnetic field dependence on the 1H NMR spectrum for a simple -CH2-CH3 spin system u-of-o-nmr-facility.blogspot.com/2018/03/fiel... #nmr #nmrchat #chemsky
November 30, 2025 at 11:38 AM
Low-field vs high-field NMR : Magnetic field dependence on the 1H NMR spectrum for a simple -CH2-CH3 spin system u-of-o-nmr-facility.blogspot.com/2018/03/fiel... #nmr #nmrchat #chemsky
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