XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
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: 27th Apr 2024, 08:02:39pm CEST
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Session Overview |
| Session | ||
MS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle
Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland) | ||
| Session Abstract | ||
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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 | ||
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2:45pm - 2:50pm
ID: 1803 / MS-72: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1012 / MS-72: 2 All topics Invited lecture to session MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR crystallography, ceramics, cation disorder, DFT, ensemble modelling Investigating disorder in A2B2O7 ceramics for waste encapsulation using NMR crystallography University of St Andrews, St Andrews, United Kingdom External Resource:
 3:20pm - 3:50pm
ID: 1171 / MS-72: 3 Methods and instruments Invited lecture to session MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: solid-state NMR, amorphous molecular solids Structure determination of amorphous molecular solids by NMR crystallography EPFL, Lausanne, Switzerland External Resource:
3:50pm - 4:05pm
ID: 760 / MS-72: 4 All topics Oral/poster MS: Complex structures of minerals and inorganic materials, New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: IUCr2021, NMR crystallography, solid-state NMR, dynamics, oxyfluorides Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography Northwestern University, Evanston, United States of America External Resource:
4:05pm - 4:20pm
ID: 1105 / MS-72: 5 Methods and instruments Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: solid-state NMR, microED NMR crystallography with microED 1RIKEN-JEOL Collaboration Center; 2JEOL RESONANCE Inc. External Resource:
4:20pm - 4:35pm
ID: 1035 / MS-72: 6 All topics Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR-Assisted Crystallography NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons University of California - Riverside, Riverside, California, United States of America External Resource:
4:35pm - 4:50pm
ID: 1038 / MS-72: 7 Methods and instruments Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR Crystallography, SSNMR. XRD, DFT NMR assisted structure determination of coordination polymers 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:
4:50pm - 5:05pm
ID: 1071 / MS-72: 8 Methods and instruments Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR crystallography A Strategy for Determining the Atomic-Resolution Structure of Micro-/Nanocrystalline Composite Solids Institute of Macromolecular Chemistry CAS, Prague, Czech Republic External Resource:
5:05pm - 5:20pm
ID: 1148 / MS-72: 9 All topics Oral/poster MS: Crystal structure prediction, New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR crystallography, crystal structure prediction, solid-state NMR, quantum chemical computation, DFT A new NMR crystallographic protocol based on quadrupolar nuclei 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:
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