X-ray Crystallography
I have solved more than 300 novel molecular crystal structures to publication standard, and crystallography forms the central motif my work. This work includes investigation of porous coordination polymers, crystalline semiconductors and novel medicinal compounds. Focusing on deriving real knowledge from crystallography - for example, from distorted and disordered molecules, interactions of porous materials with guests under pressure, and the structural dynamics implied by concerted atom movements. These all contribute to understanding what the crystalline solid state can tell us.
I'm experienced with multiple non-standard diffraction techniques - structure determination with variable pressure and temperature, and through chemical change. I'm interested in the immense insight that can be gained through analysis of this data - the crystallographic identification of the solid state can yield so much important information, yet is often relegated to a structure confirmation tool.
A periodic table of NSD distortions
Computational analysis
The continued development of computational methods related to normal-coordinate structural decomposition (NSD), initally developed by John Shelnutt, allows for grouping of porphyrin macrocycles by class, based on molecular shape. Designing systems which adopt highly distorted shapes is essential to promoting interesting photophysical properties. My research has found that porphyrins are biased towards only a few distortion modes, and these are predictably accessed via simple substitution patterns. The NSD routine is able to be run on your own samples in .pdb format, at NSD Link
.SCSD is the next stage of this development - able to analyse databases of any near-symmetry molecule. Publication is in preparation, source is available on request.
. .Art and Science interplay
The Mondrian visualisation tool is a new interpretation of molecular symmetry as a visual device, to better communicate molecular motion in an engaging way. This is part of the NSD and SCSD methods for crystallographic analysis, able to demonstrate information and inspire intrigue around shape and symmetry.
