Hirshfeld surfaces in molecular crystals: Revolutionary tools for crystal engineers

晶体工程是化学中一个令人兴奋的现代分支，它试图在晶体填充的背景下了解分子间的相互作用，并将这种理解用于设计具有理想物理和化学性能的新材料。这个项目将大大扩展我们对分子晶体结构中分子间相互作用的详细分析已经做出的重大贡献。它将通过大幅增强我们的新型可视化工具来实现这一点，通过改进目前分析分子材料理论和实验晶体电子分布的方法，并通过确保所产生的软件对所有研究人员广泛可用。

Crystal engineering is an exciting modern branch of chemistry that seeks to understand intermolecular interactions in the context of crystal packing, and to use this understanding in the design of new materials with desirable physical and chemical properties. This project will considerably extend our already significant contribution to the detailed analysis of intermolecular interactions in molecular crystal structures. It will achieve this by a substantial enhancement of our novel visualization tools, by improving upon current approaches to the analysis of theoretical and experimental crystalline electron distributions for molecular materials, and by ensuring the widespread availability of resulting software to all researchers.