Design and understanding of solid-state and crystalline materials
Highlight
CrystEngComm, 2006, 8, 11 - 28, DOI: 10.1039/b516891k
Knowledge-based approaches to crystal design
James Chisholm, Elna Pidcock, Jacco van de Streek, Lourdes Infantes, Sam Motherwell and Frank H. Allen
The 365
000 crystal structures recorded so far in the Cambridge Structural Database (CSD) have already been used extensively in the study of intermolecular interactions and crystal packing, providing fundamental knowledge that can be applied in crystal engineering and crystal design. However, as the scientific problems posed to the CSD become more sophisticated, there is a need to develop more extensive software facilities for database searching and for analysing search results. In this Highlight, we review a number of novel informatics approaches to the CSD, including derivative databases and new research software, and exemplify their use in providing further knowledge that is important in the design of novel crystalline materials.
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