Chemical compound design using nuclear charge distributions

  • B. Christopher Rinderspacher
  • Journal of Mathematical Chemistry, March 2018, Springer Science + Business Media
  • DOI: 10.1007/s10910-018-0896-3

How to find new materials easily

What is it about?

The number of possible chemicals and materials is countless. The methods introduced here, provide a way to look through them all efficiently without artificial boundaries.

Why is it important?

The use of nuclear charge distributions relegates the complexity to a functional on 3-dimensional distributions. Furthermore, the problem is convex! Convex problems are relatively easily and efficiently solved. Machine-learned surrogate models and other approximations following the guidelines put forth in the paper can take advantage of the inherently simple structure and produce better and quicker than before.

Read Publication

The following have contributed to this page: Dr Berend C Rinderspacher