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Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments

In this paper a computational technique is used that allows for the first time to describe significant structural changes of a metal-organic framework due to external stimuli from first principles and without experimental input. Excellent agreement with experimental results is shown. This technique is invaluable for structure determination when conventional methods fail and understanding the origins of the structural changes. The paper is an outcome of EP/G062129/1 and part of Chen’s PhD who won a Chinese Government Award for Outstanding Self-Financed Students Abroad. This work featured on the cover of Journal of the American Chemical Society Volume 135, Number 43.