Molecular crystals are important for many applications, including energetic materials,
organic semiconductors, and the development and commercialization of pharmaceuticals …

The accurate calculation of relative lattice energies of molecular crystals is important in
polymorph ranking and crystal structure prediction. Delocalization error has been shown to …

The ambitious goal of organic crystal structure prediction challenges theoretical methods
regarding their accuracy and efficiency. Dispersion-corrected density functional theory (DFT …

A comparative study of the structural features of molecular crystals 1, 3, 5, 7-tetranitro-1, 3, 5,
7-tetraazacyclooctane (HMX), cyclotrimethylenetrinitramine (RDX), 2, 4, 6-trinitro-1, 3, 5 …

Lattice parameters and lattice energies of twelve selected molecular crystals are computed
by using density functional theory (DFT) with different treatments of dispersion correction …

Accurate and efficient computation of relative energies of molecular crystal polymorphs is of
central importance for solid-state pharmaceuticals and in other technologically relevant …

Accurate prediction of structure and stability of molecular crystals is crucial in materials
science and requires reliable modeling of long-range dispersion interactions. Semiempirical …

Accurate energy ranking is a key facet to the problem of first-principles crystal-structure
prediction (CSP) of molecular crystals. This work presents a systematic assessment of …

Molecular crystals play a central role in a wide range of scientific fields, including
pharmaceuticals and organic semiconductor devices. However, they are challenging …

We present an assessment of the performance of several force fields for modelling
intermolecular interactions in organic molecular crystals using the X23 benchmark set. The …