Predicting stoichiometry and structure of solvates

Aurora J. Cruz-Cabeza, Shyam Karki, Laszlo Fabian, Tomislav Friščić, Graeme M. Day, William Jones

Research output: Contribution to journalArticlepeer-review

77 Citations (Scopus)


We demonstrate that crystal structure prediction calculations can be used to predict both the stoichiometry and structure of multicomponent molecular crystals. The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine.
Original languageEnglish
Pages (from-to)2224-2226
Number of pages3
JournalChemical Communications
Issue number13
Publication statusPublished - 2010

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