Global NMR Discussion Meetings

Vineeth Thalakottoor
2025-09-09 17:00 - 18:00 (Europe/Paris)
PyOR: A Versatile Magnetic Resonance Simulator for Learning and Teaching
Python On Resonance (PyOR) is an open-source, object-oriented simulation package for exploring magnetic resonance phenomena in both liquid- and solid-state systems. Originally developed to model nonlinear NMR effects such as radiation damping and maser dynamics, PyOR has since evolved into a versatile and user-friendly framework. It enables users to learn, simulate, and visualize various NMR experiments, making it accessible to beginners from diverse backgrounds, including physics, chemistry, and biology.Its modular architecture emphasizes clarity and readability, enabling users to directly link textbook-level formulations of spin dynamics with their computational realization. The package is organized into specialized modules that address key aspects of magnetic resonance theory and practice, including the generation of spin operators and Hamiltonians, the simulation of quantum mechanical time evolution, the modeling of nonlinear effects such as radiation damping and maser dynamics, the incorporation of relaxation mechanisms, and the visualization of results.PyOR is easy for students to start using, thanks to its clear design and many Jupyter Notebook examples, while still being flexible enough for advanced research. https://github.com/VThalakottoor/PyOR
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Kirill Sheberstov
2025-09-23 17:00 - 18:00
Title to be announced
Abstract to be announced.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Andreas Meyer
2025-10-14 17:00 - 18:00
Using 19F to Study Paramagnetic Biomolecules at the Nanoscale with Electron Nuclear Double Resonance
19F labels are well established in NMR spectroscopy and allow accessing specific molecular information within biomolecular frameworks such as proteins. In case of radical enzymes or paramagnetic metalloproteins, the molecular structure around the paramagnetic center within a radius of up to ca. 20 Å can be investigated by electron nuclear double resonance (ENDOR) spectroscopy, benefitting from the high electron spin polarization. The method can also be applied to diamagnetic molecules if paramagnetic spin labels are used.In this talk, the basic principles of 19F ENDOR will be presented in an instructive fashion, followed by an overview of how the method developed in the past five years. As an application, the use of 19F ENDOR in studying the proton coupled electron transfer of ribonucleotide reductase, a tetrameric radical enzyme with more than 2200 residues, will be showcased.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Mikael Akke
2025-10-21 17:00 - 18:00
Resolving Protein–Ligand Binding Pathways by NMR Relaxation: Conformational Selection vs Induced Fit
Protein–ligand binding is essential for biological function. A long-standing question is whether ligand binding occurs via conformational selection (CS) or induced fit (IF). Using relaxation dispersion experiments with varying ligand concentration, we measured the 4-state binding kinetics encompassing both the CS and IF pathways in galectin-3. We determined the ligand affinity of each pathway, all rate constants and populations, and the relative flux through each pathway — all of which provide a very rich understanding of protein–ligand binding and some surprising results.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Raphaële Clément
2025-10-28 17:00 - 18:00
Advancing Magnetic (Resonance) Methods to Track Processes inParamagnetic Battery Electrodes
Solid-state NMR has become an indispensable tool for quantifying defects and tracking the nature and reversibility of local structure changes in battery electrode materials during charge and discharge. Yet, probing paramagnetically concentrated systems with NMR remains extremely challenging. Achieving sufficient spectral resolution requires low magnetic fields and ultrafast spinning—conditions that are currently incompatible with real-time operando studies. At the same time, improved theoretical methodologies for predicting paramagnetic NMR shifts are needed to unravel the complexity of spectra acquired at different stages of cycling.In this talk, I will first present our development of operando magnetometry and EPR approaches that complement high-resolution ex situ solid-state NMR, offering new insights into the interplay between cation disorder and redox processes in LixNi1-yMnyO2 cathodes.1,2 In the second part, I will introduce an ab initio cluster expansion Monte Carlo framework for computing finite-temperature Fermi contact shifts with significantly improved accuracy compared to methods to date.3,4 Together, these developments move us closer to fully exploiting magnetic resonance for tracking battery processes in action.[1] Nguyen, H., Bassey, E., Foley, E., Kitchaev, D., Giovine, R., Clément, R., J. Magn. Reson., 2024, 368, 107772.[2] Nguyen, H., Zaveri, A., Cui, W., Silverstein, R., Kurzhals, P., Sicolo, S., Bianchini, M., Seidel, K., Clément, R., 2023, Adv. Funct. Mater., 2306168.[3] Garcia Ponte, G., Behara, S., Bassey, E., Clément, R., Van der Ven, A., Chem. Mater. 2025, 37, 5, 1835–1846.[4] Bassey, E., Sebti, E., Van der Ven, A., Clément, R., in preparation.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Michael Ryan Hansen
2025-11-04 17:00 - 18:00
Ultra-Wideline Solid-State NMR Spectroscopy with Applications to Battery Materials and (Inter)Metallic Phases
This talk will introduce recent advancements in ultra-wideline NMR techniques, focusing on the design principles of WURST pulses for optimal recording of ultra-wideline WCPMG NMR spectra, ultrafast WURST pulses for nuclei with short T2/T2*, and the incorporation of WCPMG under MAS conditions (WCPMG-MAS). Practical examples of these techniques in recent work on battery materials in addition to intermetallic and metallic samples will be presented.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 9:30 PM Delhi

Frédérique Pourpoint
2025-11-18 17:00 - 18:00
Stability of MOFs in the presence of water by solid-state NMR
The stability of MOFs in the presence of water is a key factor for their performance in numerous applications. We demonstrated that quadrupolar nuclei like 17O and 91Zr offer unique insight into the inorganic cluster of MOFs such as Zirconium-based UiO-66, despite the low natural abundance of 17O and the ultra wide line of 91Zr spectra.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 9:30 PM Delhi

Dave Britt
2025-12-02 17:00 - 18:00
Nuclear and Electron Spins and their Interactions
NMR and Electron Paramagnetic Resonance (EPR) share much in common, but the much larger magnetic moment of the electron spin give rise to distinct practical differences given the much higher frequency range accessed in EPR spectroscopy. I will discuss some methods such as ENDOR and DNP where both electron spin and nuclear spin transitions are combined, and also discuss recent progress in my laboratory at UC Davis implementing high power 263 GHz pulse EPR spectroscopy. https://www.researchsquare.com/article/rs-7643135/v1
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 9:30 PM Delhi

Albert Smith-Penzel
2025-12-16 17:00 - 18:00
Title to be announced
Abstract to be announced.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 9:30 PM Delhi
