Negative thermal expansion (NTE), referring to the lattice contraction upon heating, has
been an attractive topic of solid-state chemistry and functional materials. The response of a …

Metal–organic frameworks (MOFs) have emerged as promising materials in the areas of gas
storage, magnetism, luminescence, and catalysis owing to their superior property of having …

The development of first-principles-quality reactive atomistic potentials for organic–inorganic
hybrid materials is still a substantial challenge because of the very different physics of the …

Through comprehensive analysis of carboxylate-based metal–organic frameworks (MOFs),
we present general evidence that challenges the common perception of MOF metal-linker …

Among the numerous fascinating properties of metal–organic frameworks (MOFs), their
rotational dynamics is perhaps one of the most intriguing, with clear consequences for …

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 …

Negative thermal expansion (NTE) is the useful and counterintuitive material property of
volume contraction on heating. Isotropic NTE is the rarest and most useful type, and is …

Negative thermal expansion materials are of interest for an array of composite material
applications whereby they can compensate for the behavior of a positive thermal expansion …

Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …

The modular building principle of metal–organic frameworks (MOFs) presents an excellent
platform to explore and establish structure–property relations that tie microscopic to …