Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

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From molecule to solid: The prediction of organic crystal structures

(2010) A. V. Dzyabchenko   Russian Journal of Physical Chemistry A

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

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Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study

(2008) T. Zykova-Timan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS