Research Interests

1, Matrials under extreme conditions

2, Organic crystal polymorphism

3, Materials defects

2: Organic Crystal Polymorphism

The similarities and differences among structures of polymorphic molecular compounds have generated considerable commentary. If one can predict the crystal structures for a given molecule, it would help determine the likelihood that different forms exist, and suggest as yet unseen polymorphs of currently known structures. Motivated by this, we developed a robust crystal structure prediction method to deal with organic crystals. It was originally designed to study small and fundamental molecules such as ice, ammonia, methane which are of great interests in planetary science. .

Recently, we are extending it to study the fairly large molecules which can be comparable to the real life challenge of pharmaceutical molecules. The current results are encouraging so far. We have successfully solved a series of elusive crystal structures of a number of molecules which were unable to be fully determined in experiment. Recently, we also participated the sixth Blind Test for Organic Structure Prediction organized by Cambridge Crystallographic Data Centre (CCDC). Among the five proposed challenges, our team successfully solved the two challenges which are rigid molecule and co-crystal made of nearly rigid molecules. Now we are able to do better with the improved methods. We welcome any collaboration from experiment and theory who has relevant projects in planetary sciences, pharmaceutics, pigments, high energy explosives and organic semiconductors.

Selected Applications

See highlights in APS link
See highlights by ESRF link