Frederic Mentink-Vigier

Orb-v3 Can Directly Simulate FLiBe Molten Salt RDF and Neutron Scattering

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...

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.

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

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

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

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...

What is CEST NMR? u-of-o-nmr-facility.blogspot.com/2016/04/cest... #nmr #nmrchat #chemsky

👤 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

C'est pour un cours a Chimie Paris?

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...

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...

Data not shown

Some experimentalists understand theory.

two, may be not so satisfying, options: Gulp via ASE ASE also has a Gulp calculator. Or LAMMPS via ASE...

#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)

Where is the information in your NMR FID? u-of-o-nmr-facility.blogspot.com/2015/04/the-... #nmr #nmrchat #chemsky

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

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...

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

TOC Graphic

#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

Tomorrow, Wednesday, October 29, 9 am EDT / 2 pm CET #NMRchat #EPR #ESR 🧲

A priori, il y a debat sur le suppose gain.

so much faster startup! Thanks for fixing that.

#NMRchat Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) of zwitterionic organic HCl salts doi.org/10.1039/D5CE...

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!

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

#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

NMR probe tuning issues with cables of differing length u-of-o-nmr-facility.blogspot.com/2013/04/cabl... #nmr #nmrchat #chemsky