Crystal structure prediction driven by density functional theory has become an increasingly
useful tool for the pharmaceutical industry and others interested in understanding and …

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 …

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

Crystal structure prediction (CSP) calculations can reduce risk and improve efficiency during
drug development. Traditionally, CSP calculations use lattice energies computed through …

Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form
several crystal polymorphs with different physicochemical properties. Finding polymorphs …

Organic molecules can crystallize in multiple structures or polymorphs, yielding crystals with
very different physical and mechanical properties. The prediction of the polymorphs that may …

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 …

Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …

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 …