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Concluding remarks: Faraday Discussion on NMR crystallography
被引:1
|作者:
Ashbrook, Sharon E.
[1
,2
]
机构:
[1] Univ St Andrews, Sch Chem, EaStCHEM, St Andrews KY16 9ST, Scotland
[2] Univ St Andrews, Ctr Magnet Resonance, St Andrews KY16 9ST, Scotland
关键词:
SOLID-STATE NMR;
PARAMETERS;
SPECTROSCOPY;
D O I:
10.1039/d4fd00155a
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
This Faraday Discussion explored the field of NMR crystallography, and considered recent developments in experimental and theoretical approaches, new advances in machine learning and in the generation and handling of large amounts of data. Applications to a wide range of disordered, amorphous and dynamic systems demonstrated the range and quality of information available from this approach and the challenges that are faced in exploiting automation and developing best practice. In these closing remarks I will reflect on the discussions on the current state of the art, questions about what we want from these studies, how accurate we need results to be, how we best generate models for complex materials and what machine learning approaches can offer. These remarks close with thoughts about the future direction of the field, who will be carrying out this type of research, how they might be doing it and what their focus will be, along with likely possible challenges and opportunities.
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页码:583 / 601
页数:19
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