Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...
Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundam ...
With an increase of computational capabilities, ab initio molecular dynamics becomes the natural choice for exploring the nuclear dynamics of solids. As based on classical mechanics, the validity of this approach is, in-principle, limited to the high-T reg ...
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...
