The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …

We describe the a priori computational prediction and realization of multi‐component cage
pots, starting with molecular predictions based on candidate precursors through to crystal …

Molecular crystals cannot be designed in the same manner as macroscopic objects,
because they do not assemble according to simple, intuitive rules. Their structures result …

Predictive computational methods have the potential to significantly accelerate the discovery
of new materials with targeted properties by guiding the choice of candidate materials for …

Abstract Energy–structure–function (ESF) maps can aid the targeted discovery of porous
molecular crystals by predicting the stable crystalline arrangements along with their …

Polymorphism is universal in energetic crystals and brings much complexity in revealing the
underlying mechanism for energetic materials against external stimuli. This work …

Over the past three decades, the development of methods for Crystal Structure Prediction
(CSP) has primarily been curiosity-driven. Because of the obvious potential for economic …

We present a large-scale study of the temperature-dependence of structures, free energy
differences and properties of polymorphic molecular organic crystals. Lattice-vibrational …

While energy-structure-function (ESF) maps are a powerful new tool for in silico materials
design, the cost of acquiring an ESF map for many properties is too high for routine …

A seventh blind test of crystal structure prediction has been organized by the Cambridge
Crystallographic Data Centre. The results are presented in two parts, with this second part …