High-level computational methods: assessment, development, and applications to problems in organic chemistry and biochemistry

Lijuan Yu

Research output: ThesisDoctoral Thesis

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Abstract

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.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • The University of Western Australia
Award date3 Jul 2017
DOIs
Publication statusUnpublished - 2017

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