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

#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

YouTube video by Glenn Facey NMR-Exponential Line Broadening

Using exponential line broadening (LB) with your NMR data - video tutorial youtu.be/gvZx0CUhP7k?... #nmr #nmrchat #chemsky

oh it's a powered magnet...

Problem there may the screening current? You cannot ramp as quickly without compromising the drift?

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

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....

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

What is DNP NMR? u-of-o-nmr-facility.blogspot.com/2013/01/dnp-... #nmr #nmrchat #chemsky

if we set python environments, may be that would be easier?

definitely a great feature to have

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...

Selective measurement of long-range 13C-1H coupling constants u-of-o-nmr-facility.blogspot.com/2012/08/meas... #nmr #nmrchat #chemsky

Isotope effects and the 19F-13C HMQC NMR spectrum of CF3-COOH u-of-o-nmr-facility.blogspot.com/2012/10/isot... #nmr #nmrchat #chemsky

The extremely complicated 1H NMR spectrum of ethane u-of-o-nmr-facility.blogspot.com/2012/03/extr... #nmr #nmrchat #chemsky

Boron monoxide is a one-dimensional polymer It was recently reported that boron monoxide (BO) is formed through the cross-linking of B4O2 structural building units. Multiple theoretical phases agree with this description. Using pycnometry, mult...

#NMRchat Boron monoxide is a one-dimensional polymer DOI doi.org/10.1039/D5CC04723D

Little question for #CompChemSky folks: I need a routine tool to determine the point group sym of a bunch of atoms (not necessarily connected with bonds) and I saw VDM has a cool plugin for it, but it's not behaving for my xyz files (although the loading looks ok). Anyone has experience with this?

The effect of viscosity on 2D NOESY NMR spectra u-of-o-nmr-facility.blogspot.com/2011/10/effe... #nmr #nmrchat #chemsky

Excited to share our article on recent advances in TURBOMOLE for periodic & molecular DFT! #compchemsky

Special milestone: some of the final results from my PhD are now published + my 10th paper
Grateful to Prof. Marek Sierka & amazing collaborators for the oppurtunity!
pubs.acs.org/doi/10.1021/...

A paper describing the performance of our new TWT powered 263 GHz pulse EPR spectrometer is now available as a preprint

www.researchsquare.com/article/rs-7...

@fredaperras.bsky.social

We've got a new release 1.101, which should particularly fix some bugs with Windows and Mac, and of course a variety of new features.

Highlights include support for constraints for geometry optimizations, tweaking bond lengths when changing elements, and more...

discuss.avogadro.cc/t/avogadro-1...

#compchem

Release Avogadro 1.101 · OpenChemistry/avogadrolibs 🌟 Highlights (tldr) This release is intended to fix key problems with 1.100 on Windows (missing Open Babel) as well as on macOS 26 "Tahoe" (save dialogs) Should more easily find Python installs on...

Well done @geoffhutchison.net and team #compchem
github.com/OpenChemistr...

#NMRchat Determining the Conformation of Supported Complexes Using an 17O TEDOR-like NMR Experiment http://dx.doi.org/10.1021/acs.jpcc.5c04236

Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential Fitting Our recently developed Direct Reaction field with ESPF Embedding Model (DREEM) method offers an efficient and physically rigorous framework for incorporating polarizable molecular mechanics (MM) environments into quantum mechanics/molecular mechanics (QM/MM) simulations. By coupling the QM and MM regions through the instantaneous MM electrostatic polarization response to QM charge density fluctuations, DREEM enables consistent treatment of ground and excited electronic states, capturing electronic state-specific polarization and dispersion effects absent in conventional mean-field or linear response approaches. The use of the electrostatic potential fitting (ESPF) approximation method to describe charge density fluctuations significantly improves the computational efficiency compared to the integral-exact direct reaction field. In this work, we present two methodological advancements to extend the applicability of DREEM to realistic condensed-phase simulations: first, the development of efficient analytic energy gradients, enabling geometry optimization, transition state searches, and molecular dynamics; and second, a formulation of periodic boundary conditions (PBC) compatible with the DREEM framework. These capabilities are implemented in the open-source OpenESPF code, interfacing PySCF and OpenMM for high-performance QM and MM calculations. We demonstrate that the resulting implementation enables practical simulations of excited-state optical properties in periodic polarizable environments, where we calculate the fluorescence spectrum of acetone in water, including quantum vibronic and non-Condon effects. This paves the way for predictive modeling of photochemical reactivity and spectroscopy in complex systems where environment polarization is important.

The last paper from my postdoc at Aix-Marseille has just been published in the Journal of Chemical Theory and Computation! doi.org/10.1021/acs....

We developed an efficient method, which we call DREEM, QM/MM simulations including electronic polarisability in MM atoms in a QM state specific way.

"An outstanding accomplishment": The MagLab sets a new world record.
nationalmaglab.org/news-events/...

So far AI is good for geometry and does not give you the orbital composition (thinking about AIMNet2 or UMA). Is this going to change?

#NMRchat De novo crystal structure determination of L-alaninamide HCl by quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) doi.org/10.1016/j.ss...

Are you a coffee snob? u-of-o-nmr-facility.blogspot.com/2010/10/nmr-... #nmr #nmrchat #chemsky