Global NMR Discussion Meetings

Dave Britt
2025-12-02 17:00 - 18:00 (Europe/Paris)
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

Frédérique Pourpoint
2025-11-18 17:00 - 18:00 (Europe/Paris)

Michael Ryan Hansen
2025-11-04 17:00 - 18:00 (Europe/Paris)
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

Raphaële Clément
2025-10-28 17:00 - 18:00 (Europe/Paris)
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

Mikael Akke
2025-10-21 17:00 - 18:00 (Europe/Paris)
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

Andreas Meyer
2025-10-14 17:00 - 18:00 (Europe/Paris)
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

Kirill Sheberstov
2025-09-23 17:00 - 18:00 (Europe/Paris)
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

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

David Rovnyak & Frank Delaglio
2025-06-17 15:00 - 16:00 UTC
NUS Schedules Old and New, and How to Evaluate Them for Your Data

Increased adoption of non-uniform sampling (NUS) for multi-dimensional NMR spans ever-broader classes of experiments and increasingly challenging applications, expanding the efficiency and scope of NMR. Given the landscape of established and emerging spectral analysis and reconstruction methods, there is increasing focus on the properties, quality, and selection of sampling schedules, enabling a greater understanding of the principles of good schedule design. Even as the diverse criteria for generating schedules are better understood, creating de novo schedules for NUS as well as evaluating schedules can be non-trivial, involving a complex interplay of experimental considerations. This presentation will review the workings of NUS as background for a detailed discussion of the current state of sampling schedule design, with the aim to empower users to determine when and how NUS can best be applied to their own NMR measurements.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Jiafei Mao
2025-06-03 15:00 - 16:00 UTC
DNP NMR spectroscopy for biological applications
Dynamic Nuclear Polarization (DNP) has revolutionized NMR spectroscopy, enabling powerful new approaches to investigate molecular structures and mechanisms in the life sciences. This tutorial offers a practical overview of biological DNP NMR spectroscopy. We begin by introducing the core components of modern DNP NMR, including instrumentation, hyperpolarization agents, sample preparation strategies, and spin dynamics, with an emphasis on their application in biological systems. Next, we highlight the established capabilities of DNP-enhanced NMR through real-world examples involving complex and challenging biological targets. We then explore emerging frontiers at the intersection of DNP NMR and life sciences, showcasing its expanding potential. Finally, we critically examine the remaining challenges and intrinsic limitations of DNP NMR spectroscopy, considering their implications for biological relevance, impact, and future significance.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

James Eills
2025-05-20 15:00 - 16:00 UTC
Parahydrogen-induced polarization at Low Magnetic Field
Parahydrogen-induced polarization (PHIP) is a hyperpolarization method that can enhance NMR signals by several orders of magnitude. However, parahydrogen itself is NMR silent, so an important step in PHIP experiments is to convert the parahydrogen-derived singlet order into an observable magnetic state. In this educational seminar I will review different polarization transfer methods in PHIP experiments, with a particular focus on low-magnetic-field approaches.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Vlad Michaelis
2025-04-22 15:00 - 16:00 UTC
NMR Spectroscopy of Metal Halide Materials: Shining Opportunities& Challenging Nuclei
Metal halide perovskites are a fascinating class of materials with far-reaching potential in various applications, including photovoltaics, photodetectors, light-emitting diodes, quantum sensing, X-ray detectors, and lasers. While this broad class of compounds continues to evolve, their atomic-level structure and dynamics is immensely complex due to their high degree of chemical and synthetic variability that allows their physical, optical and chemical properties to be tuned. This flexibility accommodates organic and inorganic cations, changes in valency, and substitution abilities across Group 17. Further synthetic manipulation enhances our chemical design ambitions by enabling the exploration of new dimensionalities and stoichiometries (perovskite-inspired materials), as well as crystallite sizes (bulk to nano).
This presentation will discuss our efforts transitioning from Pb-based materials to Sn- or Ge-containing solids that were initially avoided due to their propensity to degrade rapidly but are now quickly gaining attention. We will discuss synthetic strategies, sample handling, and how we apply solid-state nuclear magnetic resonance (NMR) spectroscopy to understand degradation, phase stability, dynamics, cation/anion substitution, as well as heterovalent doping using both I=½ and quadrupolar (I>½) nuclei (207Pb,119Sn, 133Cs, 73Ge, 35Cl, 79Br). Our focus will be using NMR methods and considerations when accessing these nuclei, with some instances of the use of nuclear quadrupole resonance (NQR), dynamic nuclear polarization (DNP), or electron paramagnetic resonance (EPR).
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi

Guinevere Mathies
2025-03-25 15:00 - 16:00 UTC
Pulsed dynamic nuclear polarization
All spectroscopic methods evolve from continuous-wave to pulsed. Magic-angle-spinning NMR in combination with dynamic nuclear polarization (MAS DNP) has, so far, been an exception. We try to change that by designing DNP pulse sequences.
For the time being, pulsed DNP experiments are only possible at low magnetic fields. The basic reason is that suitable microwave sources are not available above 95 GHz. Nevertheless, we learned a lot in recent years about designing DNP sequences. As a result, there now exists a family of DNP sequences, which appear, based on their matching condition, compatible with high-field MAS DNP.[1-4]
The theoretical description of a single transfer of polarization in a dipolar-coupled electron-nuclear spin system is under control. To build up DNP of bulk nuclei, however, many such transfers are needed. We recently found a numerically stable method to simulate pulsed DNP in the steady state, which even predicts the optimal repetition rate of a sequence. In my talk I will get you up to speed
.1. Tan et al. Sci. Adv. 5(1), eaav6909 (2019)
2. Redrouthu and Mathies J. Am. Chem. Soc. 144(4), 1513–1516 (2022)
3. Wili et al. Sci. Adv. 8(28), eabq0536 (2022)
4. Redrouthu, Kumar, Mathies J. Chem. Phys. 159, 014201 (2023)
8:00 AM California or 11:00 AM Boston or 4:00 PM Paris or 8:30 PM Delhi

Chad Rienstra
2025-03-11 08:00 - 17:00 UTC
Tuesday, March 11, 2025

Magic-Angle Spinning Probes for High and Ultra-High Fields
In this talk, I will describe recent progress in the development of custom-designed probes for magic-angle spinning solid-state NMR at 600, 750, 900 and 1100 MHz, including versions with improved sensitivity for 13C and 1H detection and applications to biological macromolecules including microcrystals, fibrils, membrane proteins and RNAs.
8:00 AM California or 11:00 AM Boston or 4:00 PM Paris or 8:30 PM Delhi
