A seventh blind test of crystal structure prediction was organized by the Cambridge
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …

Inspired by the recent success of machine-learned interatomic potentials for crystal structure
prediction of inorganic crystals, we present a methodology that exploits moment tensor …

A workflow for the digital design of crystallization processes starting from the chemical
structure of the active pharmaceutical ingredient (API) is a multistep, multidisciplinary …

A novel approach to computationally enhance the sampling of molecular crystal structures is
proposed and tested. This method is based on the use of extended variables coupled to a …

The large variety of structural morphologies realized in organic semiconductors is a big
challenge for the microscopic modeling of such systems. A global computational solution is …

A dispersion-corrected density functional theory (DFT+ D) method has been developed. It
includes a nonhybrid dispersionless generalized gradient approximation (GGA) functional …

Finite-temperature lattice free energy differences between polymorphs of molecular crystals
are fundamental to understanding and predicting the relative stability relationships …

This study investigates the cocrystallization of griseofulvin with phenolic coformers,
highlighting its feasibility and variability. In addition to the previously reported cocrystal of …

Fumaric acid and alkyl fumarates are a family of structurally related compounds with a wide
spectrum of potential or effective therapeutic applications. The series consisting of fumaric …

Crystal structures that form with more than one molecule in the asymmetric unit (Z′> 1) are
a fascinating and important, if overlooked, aspect of crystal engineering. With the recent …