The Mathematics of Finding Atoms in Nanoparticles

When atoms arrange themselves in crystals, x-ray crystallography can be used to find them. In nanostructures, atoms are much harder to find.

Essential issues are:

  Loss of signal in the experiments

  Loss of information in those signals

  Increased complexity of the structural solutions

This team is addressing this through a three-pronged attack by developing advanced mathematical, computational, and data analytic approaches.

The problem and recent developments have been reviewed. (1)

A sub-field of Graph Theory, Distance Geometry, has been explored to aid in the solution of nanostructure reconstructions from ensembles of particles (2).

Additional Materials

Designing Materials to Revolutionize and Engineer our Future (DMREF)