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Full-Text Articles in Other Chemistry
Ranking Methods For Global Optimization Of Molecular Structures, John Norman Mcmeen Jr
Ranking Methods For Global Optimization Of Molecular Structures, John Norman Mcmeen Jr
Electronic Theses and Dissertations
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.
Structure Vs. Properties Using Chemical Graph Theory, Tabitha N. Williford
Structure Vs. Properties Using Chemical Graph Theory, Tabitha N. Williford
Electronic Theses and Dissertations
Chemical graph theory began as a way for mathematicians to bring together the areas of the Physical Sciences and Mathematics. Through its use, mathematicians are able to model chemical systems, predict their properties as well as structure-property relationships. In this dissertation, we consider two questions involving chemical graph theory and its applications. We first look at tree-like polyphenyl systems, which form an important family of compounds in Chemistry, particularly in Material Science. The importance can be seen in LEDs, transmitters, and electronics. In recent years, many extremal results regarding such systems under specific constraints have been reported. More specifically are …