US EPA

4275345 

Journal Article 

Review 

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory 

Beran, GJ 

2016 

Yes 

Chemical Reviews
ISSN: 0009-2665
EISSN: 1520-6890 

116 

9 

5567-5613 

English 

27008426 

10.1021/acs.chemrev.5b00648 

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals, organic semiconductor materials, foods, and many other applications. Electronic structure methods have become an increasingly important tool for modeling molecular crystals and polymorphism. This article reviews electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo. It also discusses the use of these models for predicting a variety of crystal properties that are relevant to the study of polymorphism, including lattice energies, structures, crystal structure prediction, polymorphism, phase diagrams, vibrational spectroscopies, and nuclear magnetic resonance spectroscopy. Finally, tools for analyzing crystal structures and intermolecular interactions are briefly discussed.