Studying disease models at the molecular level is vital for drug development in order to
improve treatment and prevent a wide range of human pathologies. Microbial infections are …

A large number of functional and catalytic materials exhibit porosity, often on different length
scales and with a hierarchical structure. The assessment of pore sizes, pore geometry, and …

Due to their strong dependence on local atonic environments, NMR chemical shifts are
among the most powerful tools for strucutre elucidation of powdered solids or amorphous …

Guest capture and release are important properties of self-assembling nanostructures. Over
time, a significant fraction of guests might engage in short-lived states with different …

A seventh blind test of crystal structure prediction was organized by the Cambridge
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …

We present the results of a new crystal structure prediction of ROY performed with the
GRACE program, including the first wide search for Z′= 2 structures. In addition, we present …

Composed from discrete units, porous molecular materials (PMMs) possess unique
properties not observed for conventional, extended, solids, such as solution processibility …

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine
the structure of molecules and materials in powdered form. Structure determination usually …

NMR-based crystallography approaches involving the combination of crystal structure
prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are …

A solid porous molecular crystal formed from an organic cage, CC3, has unprecedented
performance for the separation of rare gases. Here, xenon was used as an internal reporter …