Structure and intermolecular potentials in molecular crystals

After an overview of the nature of molecular crystals, this review examines the techniques for the derivation of non-quantum chemical computational models of intermolecular interactions, the experimental data useful for calibration, the structural features of molecular crystals and their determination, and finally the static and dynamic or evolutionary simulation schemes available. Polymorphism, phase transitions and the attempts at crystal structure prediction are examined, together with models for the reproduction and possible prediction of crystal morphology. Simulations of crystal growth and nucleation, also extremely important for prediction and control of organic crystal structures, are discussed.