CrystEngComm is pleased to publish a theme issue on Computational contributions to crystal engineering.

Computational techniques are of interest for the recognition, prediction and control of polymorphism in the manufacturing of pharmaceutical products. They also allow a better understanding or prediction of the final outcome of a crystallization process and of the dynamics of phase changes.

In his introductory editorial, Guest Editor Angelo Gavezzotti (University of Milano, Italy) notes that over the last 20 years, molecular simulation has taken great leaps forward with the development of faster computers.  Reliable calculations now take seconds instead of hours.  The prediction of crystal structures and intermolecular energies compliment and even precede synthetic developments.  

In this theme issue, CrystEngComm has gathered together the latest research from world leaders in the field of computational crystal engineering.