Videos
Advances in the Computation of NMR Interactions in Materials
During the 81st session of the Global NMR Discussion Meetings held on February 27th, 2024 via Zoom, Dr. Sean T. Holmes from the Florida State University, United States, gave a talk on the topic "Advances in the computation of NMR interactions in materials". The recording serves as a tutorial.
Abstract: This lecture will discuss recent advances in the computation of NMR interactions in materials using density functional theory methods. These include methods for accounting for intermolecular interactions, the role of relativistic effects (especially for heavy atoms), and the choice of density functional approximation. Applications to elements from across the Periodic Table will be presented.
Characterization of polymeric materials in bioapplications
During the 79th session of the Global NMR Discussion Meetings held on January 30th, 2024, via Zoom, Prof. Ann-Christin Pöppler from the University of Würzburg, Germany, gave a talk on the topic "Challenges in the characterization of polymeric materials for drug delivery and tissue engineering applications". The recording serves as a tutorial.
Abstract:
NMR spectroscopy is sensitive to subtle changes in local environment and dynamics over multiple length and time scales making it a versatile technique to study polymeric materials and incorporated molecules. Challenges, which will be discussed in this presentation arise from the size (distribution), rigidity and intrinsic disorder of the samples.
Prof. Ann-Christin Pöppler's research group website: https://www.chemie.uni-wuerzburg.de/oc/poeppler-group/
NMR Chemical Shifts Beyond Numbers
During the 65th session of the Global NMR Discussion Meetings held on April 4th, 2023 via Zoom, Prof. Christophe Copéret gave a talk on the topic "NMR Chemical shifts Beyond Numbers: From Understanding Electronic Structures to Reactivity Descriptor". The recording serves as a tutorial.
Abstract: NMR chemical shift is successfully used to identify the structure of molecules (and materials) making NMR an invaluable tool of characterisation. Because of its power to elucidate molecular structure, NMR interpretation is taught at an early stage, often in laboratory courses, even before one understands the fundamentals of spectroscopy and their selection rules. This lecture will concentrate on developing a detailed understanding of the origin of NMR chemical shift, and show how it can be used to reconstruct the electronic structure of molecules, in particular organometallic intermediates. This lecture will illustrate why the symmetry of the angular momentum operator makes NMR a privilege spectroscopic descriptor of reactivity.
Christophe Copéret is a Professor of Chemistry and Head of the Laboratory of Inorganic Chemistry at ETH Zürich, Switzerland.
Website: https://coperetgroup.ethz.ch/
Google scholar: https://scholar.google.com/citations?...
Twitter: https://twitter.com/CoperetGroup
NMR Crystallography: Integrative Foundations and Applications
During the 64th session of the Global NMR Discussion Meetings held on March 21st, 2023 via Zoom, Prof. Leonard Mueller gave a talk on the topic "NMR Crystallography: Integrative Foundations and Applications to Materials Chemistry and Structural Biology". The recording serves as a tutorial.
Abstract: NMR crystallography – the integrated application of solid-state NMR, X-ray diffraction, and first-principles computational chemistry – is rapidly developing as an atomic-resolution probe of structure and function across the molecular sciences. Here, I will discuss critical aspects in the integration of these three techniques, including the need for a priori determination of linear rescaling parameters and rigorous methods of statistical analysis. I will present two recent examples from my group's work that highlight these factors. The first is to photomechanical materials, connecting the molecular-level structural rearrangement to the experimentally-observed macroscopic response. The second is to integrative structural biology, revealing chemically-detailed structure and dynamics in the enzyme active site of tryptophan synthase, and how this has changed our understanding of its mechanism and inhibition.
Prof. Leonard Mueller is a Professor of Chemistry at the University of California Riverside, USA.
Website: https://sites.google.com/ucr.edu/muel...
Google scholar: https://scholar.google.com/citations?...
The Basics of Ultra-Wideline Solid-State NMR Spectroscopy
During the 63rd session of the Global NMR Discussion Meetings held on March 7th, 2023 via Zoom, Prof. Robert W. Schurko gave a talk on the topic "The Basics of Ultra-Wideline Solid-State NMR Spectroscopy". The recording serves as a tutorial.
Abstract:
This tutorial will cover the basic concepts surrounding the acquisition of ultra-wideline solid-state NMR spectra, including the use of WURST pulses for direct excitation and broadband cross polarization, new methods for indirect detection, and applications to a wide range of nuclides from elements across the Periodic Table.
Robert Schurko is a Professor of Chemistry at Florida State University (FSU) and Director of the NMR and MRI User Program at the National High Magnetic Field Laboratory (MagLab) at FSU.
Website: https://www.chem.fsu.edu/~schurko/
Google scholar: https://scholar.google.ca/citations?u...
Twitter: https://twitter.com/schurkofsu
NMR Studies of Gases Adsorbed in Materials and of CO2 Capture
During the 56th session of the Global NMR Discussion Meetings held on November 15th, 2022 via Zoom, Dr. Alexander Forse from University of Cambridge, gave a talk on the topic "A guide to NMR studies of gases adsorbed in materials, with examples on carbon dioxide capture". The recording serves as a tutorial.
Abstract:
In this zoominar I will introduce methods for carrying out NMR spectroscopy experiments on gas adsorption in porous materials. I will introduce the main approaches that are used for these experiments in the literature, and will give examples from our own research on carbon dioxide capture in metal-organic frameworks. Examples will include solid-state NMR studies of carbon dioxide capture in amine-functionalized MOFs, as well as pulsed-field gradient NMR measurements of anisotropic gas diffusion.
Speaker's biography:
2012-2015: PhD in Chemistry, University of Cambridge, UK (Prof. Grey)
2016-2019: Postdoctoral Fellow, UC Berkeley, USA (Prof. Reimer & Prof. Long)
2019-present: Assistant Professor, University of Cambridge, UK
Follow Dr. Forse's work here:
Twitter: https://twitter.com/alexforse1?lang=en
Google scholar: https://scholar.google.com/citations?...
Website: https://www.ch.cam.ac.uk/group/forse/
Paramagnetic effects in NMR: From PRE to metal ions DNP
During the 52nd session of the Global NMR Discussion Meetings held on October 4th, 2022 via Zoom, Dr. Daniel Jardon Alvarez from Weizmann Institute of Science gave a talk on the topic "Paramagnetic effects in NMR: From PRE to metal ions based DNP ". The recording serves as a tutorial.
Abstract:
DNP enhancements are distance independent as long as the nuclear relaxation is governed by paramagnetic relaxation enhancement (PRE) from the polarizing agents. This enables large and homogeneous enhancements in the bulk of inorganic materials upon doping with paramagnetic metal ions. In this talk I will present the basics of PRE and solid effect DNP and, from there, justify the initial statement.
Speaker's biography:
2006-2012: BSc, MSc - Ludwig-Maximilians University, Germany
2012-2016: PhD - University of São Paulo, Brazil
2016-2019: Postdoc - Ohio State University, USA
2019-2021: Postdoc - Weizmann Institute, Israel
2021-present: Senior Intern - Weizmann Institute, Israel
Follow Dr. Jardon Alvarez's work here:
Google scholar: https://scholar.google.com/citations?...
Twitter: @dani_jardon
Review on DNP from metal ion dopants: https://www.sciencedirect.com/science...
Parahydrogen-based Exchange Chemistry for Next-Generation MR
The Fall 2022 series of meetings began on September 20th with a talk by Dr. Danila Barskiy on the topic "Parahydrogen-based Exchange Chemistry for Next-Generation Magnetic Resonance". The recording serves as a tutorial.
Abstract:
In my talk, I will present our recent work demonstrating that parahydrogen-based spin chemistry can generate hyperpolarized molecules (urea, alcohols, amino acids, ammonium, glucose, etc.) for benchtop (1 tesla) NMR as well as for zero- to ultralow-field (ZULF) NMR. I will describe the basics of exchange-based hyperpolarization and discuss potential applications for chemical analysis.
Speaker's biography:
Dr. Danila A. Barskiy
PhD - Novosibirsk University, 2012 - 2015
Postdoc - Vanderbilt University, 2015 - 2017
Postdoc - University of California Berkeley, 2017 - 2020
Presently, he is a research Group Leader at the Helmholtz Institute, Johannes Gutenberg University Mainz. His group works on chemistry-oriented hyperpolarization technologies for affordable nuclear magnetic resonance (NMR) spectroscopy and imaging (MRI).
Follow Dr. Barskiy's work here:
Google scholar: https://scholar.google.com/citations?...
Website: https://budker.uni-mainz.de/?page_id=70
Twitter: https://twitter.com/tovarishbarskiy
Structure & Thermodynamics of Sorption Equilibria using NMR
During the 46th session of the Global NMR Discussion Meetings held on April 5, 2022 via Zoom, Prof. Vincenzo Venditti from Iowa State University gave a talk on the topic "Solution NMR methods for structural and thermodynamic investigation of sorption equilibria". The recording serves as a tutorial.
Abstract:
Nanoparticles are highly tunable materials that owe some of their unique properties to the ability to efficiently and selectively adsorb their target ligands. In this tutorial we will discuss the use of DEST, relaxation dispersion, and R1 experiments for investigating structure, kinetics, and thermodynamics of sorption with atomic resolution.
Venditti group website: https://group.chem.iastate.edu/Venditti/
Google Scholar: https://scholar.google.com/citations?...
Speaker's biography: Vincenzo Venditti received a Ph.D. from the University of Siena in 2009 for his work with Neri Niccolai and Sam Butcher on the surface accessibility of biopolymers. From 2009 to 2014 he was a Postdoctoral Fellow at the National Institutes of Health in the group of Marius Clore where he specialized in biomolecular NMR techniques for the investigation of protein structure, dynamics and interactions. Vincenzo joined the Department of Chemistry at ISU in January 2015.
Paramagnetic NMR: Motion, Migration, Charge Compensation in a Na+ Battery
During the 44th session of the Global NMR Discussion Meetings held on March 8th, 2022 via Zoom, Euan Bassey from Prof. Clare Grey's research group at the University of Cambridge gave a talk on the topic below. The recording serves as a tutorial.
Topic: Motion, Migration and Charge Compensation in a Na+ Ion Battery Cathode: Tales from the Paramagnetic NMR Storybook
Abstract: Sodium-ion batteries (NIBs) are a more sustainable and significantly cheaper energy storage alternative to lithium-ion batteries (LIBs) and as such are poised to play a vital role in future grid-based energy storage. To date, the capacities and rate capabilities of NIBs—limited by the cathode—are too low for many real-world applications, and the sources of NIB degradation during charge and discharge have not received the attention that LIBs have. If we are to address the energy storage problem and improve the electrochemical performance of NIB cathodes, we must understand the sources of energy losses of this poor rate behaviour in terms of the changes to the chemical structure of the cathode during charge and discharge.
Solid-state NMR (ss-NMR) is ideally suited to studying such structural changes; variable-temperature 23Na ss-NMR is invaluable in assessing the extent of Na+ ion mobility (and hence the charge-discharge rates possible in NIB cathodes), whilst 17O NMR provides a local handle on the charge compensation scheme. Amongst the families of NIB cathode materials, layered NIB cathodes are particularly attractive, owing to their high Na+ mobility and good gravimetric capacities.
In this presentation, we provide an overview of paramagnetic NMR, the effect of motion on NMR spectra and the assignment of highly paramagnetic NMR spectra. We introduce Na0.67[Mg0.28Mn0.72]O2, a high-capacity, high-rate Na+-ion cathode and go on to report the changes in Na+ ion dynamics during its first charge-discharge cycle. Using a combination of variable temperature 23Na NMR and ab initio calculations of the NMR shifts and energy barriers, we assess the mobility of Na+ ions in the structure and hopping routes of these ions. For the first time, we elucidate the superstructure of P2-Na0.67[Mg0.28Mn0.72]O2 through powder synchrotron X-ray diffraction, powder neutron diffraction and pair distribution function analysis. We examine the structural changes in this material using 25Mg and 17O NMR and use these to develop a mechanism for charge compensation.
Speaker's biography: Euan completed his BA(Cantab) and MSci in Natural Sciences at the University of Cambridge. Having fallen in love with magnetic resonance techniques and solid-state chemistry, he is currently pursuing a PhD in Chemistry, supervised by Prof. Clare Grey. Now in his fourth year, he wishes to enthuse and inspire others to use magnetic resonance techniques to understand novel systems.
Twitter: @EuanBassey
Characterization of Metal Halide Perovskites using Solid-State NMR
During the 36th session of the Global NMR Discussion Meetings on Zoom, Dr. Dominik Kubicki, University of Warwick, gave a talk on the characterization of metal halide perovskites using solid-state nuclear magnetic resonance (NMR).
Abstract: Determining the structure-property relationships at multiple length scales is one of the key tenets of rational design of new materials. I will use the example of metal halide perovskites to discuss how we can determine the atomic-level structure of solids in an element-specific manner using solid-state NMR. The range of problems includes quantifying dopant incorporation, phase segregation, halide mixing, decomposition pathways, passivation mechanisms, short-range and long-range dynamics. I will focus on the experimental challenges and discuss practical aspects of recording solid-state NMR data on this class of materials.
Bio: Dominik J. Kubicki is an assistant professor in the Department of Physics at the University of Warwick. He graduated from the Warsaw University of Technology and completed his PhD in solid-state NMR with Lyndon Emsley at EPFL (Switzerland) in 2018. He then worked in the group of Michael Grätzel and subsequently held a Marie Curie-Skłodowska Fellowship at the University of Cambridge working with Sam Stranks and Clare Grey. His research focuses on new materials for sustainable optoelectronic technologies.
Website: https://kubickilab.wordpress.com/
Google scholar: https://scholar.google.ch/citations?u...
Twitter: @DominikJKubicki
Statistical Learning of NMR tensors
Session 22 held virtually via zoom on 16th February 2021 featured Dr. Deepansh Srivastava, postdoc in Prof. Philip Grandinetti's research group at Ohio State University, U.S.A. Dr. Srivastava gave a talk on "Statistical Learning of Nuclear Magnetic Resonance (NMR) tensors from 2D Isotropic/Anisotropic Correlation NMR Spectra". The video was recorded live during the presentation and serves as an educative lecture.
Follow Dr. Srivastava:
Website: https://deepanshs.github.io/home/
Google scholar: https://scholar.google.com/citations?...
Short abstract: The talk features a direct inversion of 2D isotropic/anisotropic correlation ss-NMR spectra to 3D NMR tensor parameter distribution. The problem, regularized with TSVD and smooth-LASSO methods, promote stability, sparsity, and smoothness in the solution. An application of this method on spectra of non-crystalline material will be shown.
Abstract: Many linear inversion problems involving Fredholm integrals of the first kind are frequently encountered in the field of magnetic resonance. One important application is the direct inversion of a solid-state NMR spectrum containing multiple overlapping anisotropic sub-spectra to obtain a distribution of the tensor parameters. Because of the ill-conditioned nature of this inverse problem, we investigate the use of the truncated singular value decomposition (TSVD) and smooth least absolute shrinkage and selection operator (S-LASSO) based regularization method, which (a) stabilizes the solution and (b) promotes sparsity and smoothness in the solution. We also propose an unambiguous representation for the anisotropy parameters using a piecewise polar coordinate system to minimize rank deficiency in the inversion kernel. To obtain the optimum tensor parameter distribution, we implement the k-fold cross-validation, a statistical learning method, to determine the hyperparameters of the regularized inverse problem. In this talk, I'll show the details of the linear-inversion method along with numerous illustrative applications on purely anisotropic NMR spectra, both synthetic as well as experimental two-dimensional spectra correlating the isotropic and anisotropic frequencies.
Methodology for 17O Solid-State NMR Spectroscopy
The 11th session of the Global NMR Discussion Meeting was held on 24th July 2020 via Zoom. Suzi Pugh gave a talk on the following topic: Methodology for 17O Solid-State NMR Spectroscopy. The video was recorded live during the presentation and serves as an educative lecture. Suzi Pugh is currently a graduate student at the University of St. Andrews (U.K.), working in the research group of Prof. Sharon Ashbrook. She received her B.Sc. from Keele University in 2015.
Follow Suzi Pugh on Twitter: @suzimay_pugh
Research Gate: https://www.researchgate.net/profile/...
NMR Observation of Quadrupolar Nuclei & their Neighbors in Solids
The 8th session of the Global NMR Discussion Meeting was held on 26th June 2020 via Zoom. Dr. Olivier Lafon gave a talk on the following topic: Nuclear Magnetic Resonance (NMR) Observation of Quadrupolar Nuclei and their Neighbors in Solids. The video was recorded live during the presentation and serves as an educative lecture. Dr. Olivier Lafon is a University Professor at the Ecole Nationale Supérieure de Chimie de Lille, France. He primarily works on the development and application of solid-state NMR spectroscopy to inorganic and hybrid materials at the Unité de Catalyse et Chimie du Solide (UCCS).
Follow Prof. Olivier Lafon on Twitter: @LafonOlivier
Website: http://uccs.univ-lille1.fr/index.php/...
Google Scholar: https://scholar.google.fr/citations?u...
Link: https://youtu.be/kweEn2db6Zg
Practical Aspects of Fast MAS Solid-State NMR
In the fifth session of the Global NMR Discussion Meeting held on 5th June 2020 via Zoom, Dr. Yusuke Nishiyama from RIKEN and JEOL (Japan) gave a talk on the following topic: Practical Aspects of Fast Magic Angle Spinning (MAS) Solid-State Nuclear Magnetic Resonance (NMR). The video was recorded live during the presentation and serves as an educative lecture. Please see 55:55 in the video for some additional resources. Dr. Yusuke Nishiyama is currently a Unit Leader in RIKEN, Japan, and a Researcher in JEOL, Japan.
Website: https://www.riken.jp/en/research/labs...
Google Scholar: https://scholar.google.co.jp/citation...
DNP in Materials Science: Touching the Surface
In the fourth session of the Global NMR Discussion Meeting held on 29th May 2020 via Zoom, Dr. Pierrick Berruyer from EPFL, Lausanne (Switzerland) gave a talk on the following topic: Dynamic Nuclear Polarization Solid-State Nuclear Magnetic Resonance (NMR) Spectroscopy in Materials Science: Touching the Surface. The video was recorded live during the presentation and serves as an educative lecture for those wanting to learn about the use of Magic Angle Spinning Dynamic Nuclear Polarization for studying the surfaces of materials.
Dr. Pierrick Berruyer is currently a postdoc in Prof. Lyndon Emsley's laboratory at the Swiss Federal Institute of Technology (EPFL), Lausanne.
Follow Dr. Pierrick Berruyer on Twitter: @pierrickberruye