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Collaborative Computer Project: NMR Crystallography

协作计算机项目：核磁共振晶体学

基本信息

批准号：
EP/J010510/1
负责人：
Jonathan Yates
金额：
$ 62.33万
依托单位：
University of Oxford
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2011
资助国家：
英国
起止时间：
2011 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FJ010510%2F1
关键词：
Collaborative Computer Project NMR Crystallography

项目摘要

Numerous high impact societal issues require the intelligent design of novel materials, e.g. for next generation power sources, high-efficiency ecological materials and materials with optimal degradation/ recycling characteristics. Understanding atomic-level structure and dynamics is key to harnessing the properties of increasingly complex new materials, and this represents one of the major challenges across the physical sciences in the early 21st Century.Solid-State Nuclear Magnetic Resonance (SSNMR) spectroscopy provides extremely detailed insights into ordered and disordered materials at the sub-nanometre scale. Recent exciting advances have allowed an evolution from empirical interpretations of measured parameters to a deeper understanding of materials structure and properties by merging experimental and in silico approaches. This has lead to the emerging field of "NMR crystallography", which we define here as the combined use of experimental NMR and computation to provide new insight, with atomic resolution, into structure, disorder and dynamics in the solid state.The Collaborative Computer Project for NMR Crystallography will support a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientist by developing and integrating software across these area. These range from first-principles electronic structure predictions of the key NMR interaction tensors through to the simulation of nuclear spin interactions for direct comparison with experimental spectra. Through a flagship project the scope will be increased to cover paramagnetic systems, addressing materials for Li-ion batteries and catalysis. CCP-NC will leverage the RCUK investment in solid-state NMR infrastructure, and ensure that the UK remains at the forefront of this emerging discipline.

许多高影响的社会问题要求智能设计新材料，例如用于下一代电源、高效生态材料和具有最佳降解/回收特性的材料。了解原子级结构和动力学是利用日益复杂的新材料性能的关键，这是21世纪初物理科学面临的主要挑战之一。固态核磁共振(SS核磁共振)谱在亚纳米尺度上提供了对有序和无序材料的极其详细的见解。最近令人振奋的进展使人们从对测量参数的经验解释演变为通过合并实验和计算机方法来更深入地了解材料的结构和性质。这导致了“核磁共振结晶学”这一新兴领域的出现，我们将其定义为结合使用实验核磁共振和计算，以原子分辨率对固体中的结构、无序和动力学提供新的见解。核磁共振结晶学合作计算机项目将通过开发和集成这些领域的软件来支持由核磁共振光谱学家、结晶学家、材料模型师和应用科学家组成的多学科社区。这些方法的范围从对关键的核磁共振相互作用张量的第一性原理电子结构预测，到模拟核自旋相互作用，以便与实验光谱直接比较。通过一个旗舰项目，范围将扩大到涵盖顺磁系统，解决锂离子电池和催化材料的问题。CCP-NC将利用RCUK在固态核磁共振基础设施方面的投资，并确保英国保持在这一新兴学科的前沿。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Design and Kinematic Analysis of Cable-Driven Target Spray Robot for Citrus Orchards

DOI：
10.3390/app12189379
发表时间：
2022-09
期刊：
Applied Sciences
影响因子：
0
作者：
Xiulan Bao;Yuxin Niu;Yishu Li;Jincheng Mao;Shanjun Li;Xiaojie Ma;Q. Yin;Biyu Chen
通讯作者：
Xiulan Bao;Yuxin Niu;Yishu Li;Jincheng Mao;Shanjun Li;Xiaojie Ma;Q. Yin;Biyu Chen

Polymorphism, Weak Interactions and Phase Transitions in Chalcogen-Phosphorus Heterocycles.

DOI：
10.1002/chem.201800978
发表时间：
2018-08-01
期刊：
Chemistry (Weinheim an der Bergstrasse, Germany)
影响因子：
0
作者：
Camacho PS;Stanford MW;McKay D;Dawson DM;Athukorala Arachchige KS;Cordes DB;Slawin AMZ;Woollins JD;Ashbrook SE
通讯作者：
Ashbrook SE

Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids.

利用粉末X射线衍射和固态NMR光谱的协同作用在有机分子固体的结构测定中。