Isaac J. Sugden

TL;DR: The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.

TL;DR: An effective and efficient approach to modeling the effects of molecular flexibility during this initial global search for candidate crystal structures via the exploration of the lattice energy surface is presented.

TL;DR: The polymorphism of p-aminobenzoic acid (pABA), a model drug compound whose crystallisation and polymorphic behaviour has been extensively studied in recent years, is reviewed.

TL;DR: It is demonstrated here that mechanochemical ball milling is a versatile technique for the reproducible synthesis of ternary molecular ICCs in less than 30 min of grinding with or without solvent, and suggested that a combined mechanosynthesis and CSP approach could be used to target the synthesis of higher‐order Molecular ICCs with functional properties.

TL;DR: The fact that theoretical activation energies are lower than those observed experimentally, and the differing activity of technetium and rhenium complexes, are rationalised by orbital symmetry constraints.