Theory and Prediction

The UCL group have extensive experience in predicting the crystal structures for organic molecules. Since 2004, as part of the Control and Prediction of the Organic Solid State (CPOSS) project, we have developed a highly successful methodology for Crystal Structure Prediction (CSP) studies, requiring developing the computation in collaboration with other groups, and our own specialist modelling code for the organic solid state DMACRYS.

Our database has the computer-generated structures for about 200 different molecules/compounds, many of these studies have been published in joint publications with collaborating experimental groups, including industrial pharmaceutical solid form groups (see www.cposs.org.uk), or have been cited when a computed polymorph has been found later by other experimental groups.

It is usual for the calculations to produce many more structures that are thermodynamically plausible as polymorphs than were known experimentally [13] and we have been addressing the fundamental question as to how the correct experiment might be designed to find them. Hence, we are fundamentally interested in developing criteria for determining what properties of the molecule and potential polymorph determine how it would crystallize in a magnetic field.