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

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 …

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

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

To evaluate how the calculation of a crystal energy landscape can be used in the solid-form
screening of pharmaceuticals, a Knowledge Transfer Secondment between …

Highlights•Crystal structure prediction studies have been carried out with the pharmaceutical
industry.•Crystal energy landscapes can help to define solid form landscapes.•Crystal …

Crystal structure prediction methods are prone to overestimate the number of potential
polymorphs of organic molecules. In this work, we aim to reduce the overprediction by …

We combine state-of-the-art computational crystal structure prediction (CSP) techniques with
a wide range of experimental crystallization methods to understand and explore crystal …

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