The crystal structure prediction (CSP) of organic molecular solids remains challenging, as
the demand to predict more complex crystal structures increases. Low-cost (semi-) empirical …

Successful methodologies for theoretical crystal structure prediction (CSP) on flexible
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …

Computational crystal structure prediction (CSP) methods can now be applied to the smaller
pharmaceutical molecules currently in drug development. We review the recent uses of …

Molecular crystal structure prediction is increasingly being applied to study the solid form
landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in …

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …

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 …

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

Computational methods used for predicting the crystal structures of organic compounds are
mature enough to be routinely used with many rigid and semi-rigid organic molecules. The …

The phenomenon of polymorphism, the ability of a molecule to adopt more than one crystal
structure, is a well-established property of crystalline solids. The possible variations in …

Crystal structure prediction (CSP) is generally used to complement experimental solid form
screening and applied to individual molecules in drug development. The fast development …