Important explosives of practical use are composed of nitroaromatic molecules. In this work,
we optimized geometries and calculated the electron density of 17 nitroaromatic molecules …

Crystalline oxalyl dihydrazide has five experimentally known polymorphs whose energetics
are governed by subtle balances between intra-and intermolecular interactions, providing a …

A comparative study of the lattice energy calculations for a data set of 25 molecular crystals
is performed using an additive scheme based on the individual energies of up to four-body …

Developing a robust crystallization process for an active pharmaceutical ingredient (API)
molecule with a complex polymorphic profile can present a significant challenge. The …

Reports concerning polymorphism in molecular crystals published in the period 2007–2008
are reviewed. A general survey is given of structural and crystallisation studies in …

Intermolecular (synthonic) modelling is used for a statistical analysis of crystal lattice
energies, together with their contributing intermolecular interactions for the crystallographic …

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models
intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in …

Crystal structure prediction is based on the assumption that the most thermodynamically
stable structure will crystallize first. The existence of other structures such as polymorphs or …

Modelling of disorder in organic crystals is highly desirable since it would allow
thermodynamic stabilities and other disorder-sensitive properties to be estimated for such …

Crystal structure prediction and molecular dynamics methods were applied to the
cyclotrimethylene trinitramine (RDX) crystal to explore the stability rankings of various …