The major concepts In this dissertation relate to the assessment, development ,and applications of various theoretical procedures, including density functional theory (OFT), ab initio, and composite methods, for a wide range of important thermochemical and kinetic properties. Accurate theoretical thermochemical and kinetic data for organic or biochemical molecules are particularly useful in cases where experimental data are missing or the experimental errors are large. In addition, highly accurate energetic data can be used to generate accurate spectroscopic and electrical properties as well as for the evaluation and parameterization of economical theoretical procedures such as density functional methods.
|Qualification||Doctor of Philosophy|
|Award date||3 Jul 2017|
|Publication status||Unpublished - 2017|