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Abstract | Cited by

The dehydration process of the widely studied drug theophylline is unravelled by combining molecular dynamics simulations with powder X-ray diffraction and solid-state NMR measurements and calculations. Based on the simulation, we determine a high-energy short-lived metastable crystal form, and additionally suggest the existence of a fast-converting form.

Graphical abstract: Determining short-lived solid forms during phase transformations using molecular dynamics

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