Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 26th Nov 2022, 01:53:46pm CET

Session Overview
MS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle
Thursday, 19/Aug/2021:
2:45pm - 5:10pm

Session Chair: Martin Dracinsky
Session Chair: David Bryce
Location: 223-4

60 2nd floor

Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland)

Session Abstract

The progress of solid-state nuclear magnetic resonance (SS-NMR) methods has led to the development of NMR crystallography, which combines experimental SS-NMR data and diffraction data with theoretical approaches to obtain otherwise inaccessible insights into the structure and dynamics of solid materials. The recent rapid development of NMR crystallography has been greatly facilitated by the availability of fast and reliable computational methods that enable direct linking between structure and NMR observables. New developments in both the experimental and theoretical approaches are the subject of this session.

For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.

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2:45pm - 2:50pm

Introduction to session

David Bryce, Martin Dračinský

2:50pm - 3:20pm

Investigating disorder in A2B2O7 ceramics for waste encapsulation using NMR crystallography

Sharon E Ashbrook

University of St Andrews, St Andrews, United Kingdom

3:20pm - 3:50pm

Structure determination of amorphous molecular solids by NMR crystallography

Lyndon Emsley

EPFL, Lausanne, Switzerland

3:50pm - 4:05pm

Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography

Kent J. Griffith, Kenneth R. Poeppelmeier

Northwestern University, Evanston, United States of America

4:05pm - 4:20pm

NMR crystallography with microED

Yusuke Nishiyama1,2

1RIKEN-JEOL Collaboration Center; 2JEOL RESONANCE Inc.

4:20pm - 4:35pm

NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons

Len Mueller

University of California - Riverside, Riverside, California, United States of America

4:35pm - 4:50pm

NMR assisted structure determination of coordination polymers

Brijith Thomas1,3, Boyce S. Chang2,3, Martin Thuo2,3, Aaron Rossini1,3

1Department of Chemistry, Iowa State University, Ames, IA 50010 USA; 2Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 USA; 3US DOE Ames Laboratory, Ames, Iowa, 50011, USA

4:50pm - 5:05pm

A Strategy for Determining the Atomic-Resolution Structure of Micro-/Nanocrystalline Composite Solids

Jiri Brus

Institute of Macromolecular Chemistry CAS, Prague, Czech Republic

5:05pm - 5:20pm

A new NMR crystallographic protocol based on quadrupolar nuclei

Austin A. Peach1,2, Kirill Levin3, Carl Fleischer1,2, Sean T. Holmes1,2, Robert Schurko1,2

1Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, 32306; 2National High Magnetic Field Laboratory, Tallahassee, FL, 32310; 3Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON, Canada N9B3P4

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