Resolving Anharmonic Lattice Dynamics in Molecular Crystals with X-Ray Diffraction and Terahertz Spectroscopy.

Molecular crystals are increasingly being used for advanced applications, ranging from pharmaceutics to organic electronics, with their utility dictated by a combination of their three-dimensional structures and molecular dynamics-with anharmonicity in the low-frequency vibrations crucial to numerous bulk phenomena. Through the use of temperature-dependent x-ray diffraction and terahertz time-domain spectroscopy, the structures and dynamics of a pair of isomeric molecular crystals exhibiting nearly free rotation of a CF_{3} functional group at ambient conditions are fully characterized. Using a recently developed solid-state anharmonic vibrational correction, and applying it to a molecular crystal for the first time, the temperature-dependent spatial displacements of atoms along particular terahertz modes are obtained, and are found to be in excellent agreement with the experimental observations, including the assignment of a previously unexplained absorption feature in the low-frequency spectrum of one of the solids.

High Throughput Methods in the Synthesis, Characterization, and Optimization of Porous Materials.

Porous materials are widely employed in a large range of applications, in particular, for storage, separation, and catalysis of fine chemicals. Synthesis, characterization, and pre- and post-synthetic computer simulations are mostly carried out in a piecemeal and ad hoc manner. Whilst high throughput approaches have been used for more than 30 years in the porous material fields, routine integration of experimental and computational processes is only now becoming more established.