High-level computational methods: application to drug design, catalytic atmospheric reactions and thermochemistry

Farzaneh Sarrami Foroushani

Research output: ThesisDoctoral Thesis

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Abstract

High-level quantum chemical methods play an important role in our understanding of chemical mechanisms underlying catalytic/biochemistry reactions. This thesis focuses on applications of quantum chemical methods to investigate catalytic reaction mechanisms relevant to biochemistry and atmospheric chemistry. In addition, I use composite ab initio procedures for designing bio-inspired antioxidants based on the endogenous antioxidant carnosine. In particular, I focus on catalytic processes involving proton transfers in biologically relevant species and atmospherically relevant species. The combination of these approaches gives us the depth understanding reaction mechanism and thermochemical properties of the compounds using high-level quantum chemical methods.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • The University of Western Australia
Thesis sponsors
Award date8 May 2019
DOIs
Publication statusUnpublished - 2019

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