Collaborative Computational Project in NMR Crystallography

固态核磁共振(核磁共振)能够提供对各种材料的结构和动力学的极其详细的洞察-从药物化合物和超分子阵列等有机系统到用于下一代电池的无机材料和核废料的安全存储。这些信息对于利用日益复杂的新材料的性质至关重要，这些材料是应对整个物理科学中的重大挑战所必需的。然而，这种实验技术的真正潜力只有通过与先进的计算方法相结合才能实现。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。在处理具有挑战性的问题时，新兴的核磁共振结晶学领域也受益于与粉末X射线衍射和晶体结构预测相关方法的密切互动。核磁共振结晶学协作计算项目支持学术界和工业界的核磁共振光谱学家、结晶学家、材料模型师和应用科学家的多学科社区。我们开发主要的软件工具，使主要以实验为重点的社区能够部署先进的计算技术。

Solid-state nuclear magnetic resonance (NMR) is capable of providing extremely detailed insights into the structure and dynamics of a wide range of materials - from organic systems such as pharmaceutical compounds and supramolecular arrays to inorganic materials for next-generation batteries and safe storage of nuclear waste. Such information is crucial for harnessing the properties of increasingly complex new materials, needed to address major challenges across the physical sciences. However, the true potential of this experimental technique is only realized through combination with advanced computational methods. 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. In tackling challenging problems, the emerging field of NMR Crystallography also benefits from close interaction with the related methods of powder X-ray diffraction and crystal structure prediction.The Collaborative Computational Project for NMR Crystallography supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists, both within academia and industry. We develop overarching software tools enabling a largely experimentally focused community to deploy advanced computational techniques.