Degree Name

MS (Master of Science)


Computer and Information Science

Date of Award


Committee Chair or Co-Chairs

Frank B. Hagelberg, Martin L. Barrett

Committee Members

Phillip E. Pfeiffer IV


This work presents heuristics for searching large sets of molecular structures for low-energy, stable systems. The goal is to find the globally optimal structures in less time or by consuming less computational resources. The strategies intermittently evaluate and rank structures during molecular dynamics optimizations, culling possible weaker solutions from evaluations earlier, leaving better solutions to receive more simulation time. Although some imprecision was introduced from not allowing all structures to fully optimize before ranking, the strategies identify metrics that can be used to make these searches more efficient when computational resources are limited.

Document Type

Thesis - unrestricted


Copyright by the authors.