Conference Agenda

Session
MS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle
Time:
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.


Introduction
Presentations
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

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=503

3:20pm - 3:50pm

Structure determination of amorphous molecular solids by NMR crystallography

Lyndon Emsley

EPFL, Lausanne, Switzerland

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=504

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

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=505

4:05pm - 4:20pm

NMR crystallography with microED

Yusuke Nishiyama1,2

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

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=506

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

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=507

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

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=508

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

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=509

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

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=510