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.